diff --git a/README.md b/README.md index 487ce4c..cd49624 100644 --- a/README.md +++ b/README.md @@ -5,7 +5,7 @@ please refer to the following manuscript: - R. Alessandri, C.-H. Li, S. Keating, K. T. Mohanty, A. Peng, J. L. Lutkenhaus, S. J. Rowan, D. P. Tabor, J. J. de Pablo, "Structural, Ionic, and Electronic Properties of Solid-State Phthalimide-Containing Polymers for All-Organic Batteries", - *Chemrxiv*, **2024**, [10.26434/chemrxiv-2024-qkjr8](https://doi.org/10.26434/chemrxiv-2024-qkjr8). + *JACS Au* **2024**, [10.1021/jacsau.4c00276](https://doi.org/10.1021/jacsau.4c00276). Feel free to ask questions about the files in this repo by opening an [issue](https://github.com/ricalessandri/redox-active-polymers/issues). diff --git a/polymers/PEPP_n30_000charged.itp b/polymers/PEPP_n30_000charged.itp index 4f3fcb3..4b50cb4 100644 --- a/polymers/PEPP_n30_000charged.itp +++ b/polymers/PEPP_n30_000charged.itp @@ -1,739 +1,743 @@ -; /Users/alessandri/miniconda3/envs/polyply/bin/polyply gen_itp -f ffs/PEPP_and_PEPPcharged.ff -name PEPP -seq CH3aO:1 PEPP:30 CH3b:1 -o PEPP_n30.itp +; /Users/alessandri/miniconda3/envs/polyply/bin/polyply gen_params -f PEPP_and_PEPPcharged.ff PEPP_and_PEPPcharged_links.ff CH3ter.ff CH3Oter.ff citations.bib -name PEPP -seq CH3O:1 PEPP:30 CH3:1 -o PEPP_n30_000charged.itp ; Please cite the following papers: +; Alessandri, R; Li, C; Keating, S; Mohanty, K T; Peng, A; Lutkenhaus, J L; Rowan, S J; Tabor, D P; de Pablo, J J; JACS Au 2024; 10.1021/jacsau.4c00276 +; Dodda, L S; Cabeza de Vaca, I; Tirado-Rives, J; Jorgensen, W L; Nucleic Acids Research 2017; 10.1093/nar/gkx312 +; Jorgensen, W L; Tirado-Rives, J; Proceedings of the National Academy of Sciences 2005; 10.1073/pnas.0408037102 +; Grunewald, F; Alessandri, R; Kroon, P C; Monticelli, L; Souza, P C; Marrink, S J; Nature Communications 2022; 10.1038/s41467-021-27627-4 [ moleculetype ] -PEPP 3 +PEPP 3 [ atoms ] - 1 opls_800 1 CH3aO C1 1 -0.1104 12.011 - 2 opls_805 1 CH3aO H2 2 0.0368 1.008 - 3 opls_805 1 CH3aO H3 3 0.0368 1.008 - 4 opls_805 1 CH3aO H4 4 0.0368 1.008 - 5 opls_802 2 PEPP O01 5 -0.3532 15.999 - 6 opls_800 2 PEPP C02 6 0.0851 12.011 - 7 opls_800 2 PEPP C03 7 0.0893 12.011 - 8 opls_803 2 PEPP N04 8 -0.8751 14.007 - 9 opls_806 2 PEPP C05 9 0.6318 12.011 - 10 opls_801 2 PEPP O06 10 -0.3655 15.999 - 11 opls_806 2 PEPP C07 11 -0.1524 12.011 - 12 opls_806 2 PEPP C08 12 -0.0667 12.011 - 13 opls_806 2 PEPP C09 13 -0.1347 12.011 - 14 opls_806 2 PEPP C10 14 -0.1369 12.011 - 15 opls_806 2 PEPP C11 15 -0.0698 12.011 - 16 opls_806 2 PEPP C12 16 -0.1479 12.011 - 17 opls_806 2 PEPP C13 17 0.6309 12.011 - 18 opls_801 2 PEPP O14 18 -0.3864 15.999 - 19 opls_800 2 PEPP C15 19 -0.0026 12.011 - 20 opls_805 2 PEPP H01 20 0.1207 1.008 - 21 opls_805 2 PEPP H02 21 0.1245 1.008 - 22 opls_805 2 PEPP H03 22 0.1245 1.008 - 23 opls_807 2 PEPP H04 23 0.1791 1.008 - 24 opls_807 2 PEPP H05 24 0.1559 1.008 - 25 opls_807 2 PEPP H06 25 0.1562 1.008 - 26 opls_807 2 PEPP H07 26 0.1766 1.008 - 27 opls_805 2 PEPP H08 27 0.1083 1.008 - 28 opls_805 2 PEPP H09 28 0.1083 1.008 - 29 opls_802 3 PEPP O01 29 -0.3532 15.999 - 30 opls_800 3 PEPP C02 30 0.0851 12.011 - 31 opls_800 3 PEPP C03 31 0.0893 12.011 - 32 opls_803 3 PEPP N04 32 -0.8751 14.007 - 33 opls_806 3 PEPP C05 33 0.6318 12.011 - 34 opls_801 3 PEPP O06 34 -0.3655 15.999 - 35 opls_806 3 PEPP C07 35 -0.1524 12.011 - 36 opls_806 3 PEPP C08 36 -0.0667 12.011 - 37 opls_806 3 PEPP C09 37 -0.1347 12.011 - 38 opls_806 3 PEPP C10 38 -0.1369 12.011 - 39 opls_806 3 PEPP C11 39 -0.0698 12.011 - 40 opls_806 3 PEPP C12 40 -0.1479 12.011 - 41 opls_806 3 PEPP C13 41 0.6309 12.011 - 42 opls_801 3 PEPP O14 42 -0.3864 15.999 - 43 opls_800 3 PEPP C15 43 -0.0026 12.011 - 44 opls_805 3 PEPP H01 44 0.1207 1.008 - 45 opls_805 3 PEPP H02 45 0.1245 1.008 - 46 opls_805 3 PEPP H03 46 0.1245 1.008 - 47 opls_807 3 PEPP H04 47 0.1791 1.008 - 48 opls_807 3 PEPP H05 48 0.1559 1.008 - 49 opls_807 3 PEPP H06 49 0.1562 1.008 - 50 opls_807 3 PEPP H07 50 0.1766 1.008 - 51 opls_805 3 PEPP H08 51 0.1083 1.008 - 52 opls_805 3 PEPP H09 52 0.1083 1.008 - 53 opls_802 4 PEPP O01 53 -0.3532 15.999 - 54 opls_800 4 PEPP C02 54 0.0851 12.011 - 55 opls_800 4 PEPP C03 55 0.0893 12.011 - 56 opls_803 4 PEPP N04 56 -0.8751 14.007 - 57 opls_806 4 PEPP C05 57 0.6318 12.011 - 58 opls_801 4 PEPP O06 58 -0.3655 15.999 - 59 opls_806 4 PEPP C07 59 -0.1524 12.011 - 60 opls_806 4 PEPP C08 60 -0.0667 12.011 - 61 opls_806 4 PEPP C09 61 -0.1347 12.011 - 62 opls_806 4 PEPP C10 62 -0.1369 12.011 - 63 opls_806 4 PEPP C11 63 -0.0698 12.011 - 64 opls_806 4 PEPP C12 64 -0.1479 12.011 - 65 opls_806 4 PEPP C13 65 0.6309 12.011 - 66 opls_801 4 PEPP O14 66 -0.3864 15.999 - 67 opls_800 4 PEPP C15 67 -0.0026 12.011 - 68 opls_805 4 PEPP H01 68 0.1207 1.008 - 69 opls_805 4 PEPP H02 69 0.1245 1.008 - 70 opls_805 4 PEPP H03 70 0.1245 1.008 - 71 opls_807 4 PEPP H04 71 0.1791 1.008 - 72 opls_807 4 PEPP H05 72 0.1559 1.008 - 73 opls_807 4 PEPP H06 73 0.1562 1.008 - 74 opls_807 4 PEPP H07 74 0.1766 1.008 - 75 opls_805 4 PEPP H08 75 0.1083 1.008 - 76 opls_805 4 PEPP H09 76 0.1083 1.008 - 77 opls_802 5 PEPP O01 77 -0.3532 15.999 - 78 opls_800 5 PEPP C02 78 0.0851 12.011 - 79 opls_800 5 PEPP C03 79 0.0893 12.011 - 80 opls_803 5 PEPP N04 80 -0.8751 14.007 - 81 opls_806 5 PEPP C05 81 0.6318 12.011 - 82 opls_801 5 PEPP O06 82 -0.3655 15.999 - 83 opls_806 5 PEPP C07 83 -0.1524 12.011 - 84 opls_806 5 PEPP C08 84 -0.0667 12.011 - 85 opls_806 5 PEPP C09 85 -0.1347 12.011 - 86 opls_806 5 PEPP C10 86 -0.1369 12.011 - 87 opls_806 5 PEPP C11 87 -0.0698 12.011 - 88 opls_806 5 PEPP C12 88 -0.1479 12.011 - 89 opls_806 5 PEPP C13 89 0.6309 12.011 - 90 opls_801 5 PEPP O14 90 -0.3864 15.999 - 91 opls_800 5 PEPP C15 91 -0.0026 12.011 - 92 opls_805 5 PEPP H01 92 0.1207 1.008 - 93 opls_805 5 PEPP H02 93 0.1245 1.008 - 94 opls_805 5 PEPP H03 94 0.1245 1.008 - 95 opls_807 5 PEPP H04 95 0.1791 1.008 - 96 opls_807 5 PEPP H05 96 0.1559 1.008 - 97 opls_807 5 PEPP H06 97 0.1562 1.008 - 98 opls_807 5 PEPP H07 98 0.1766 1.008 - 99 opls_805 5 PEPP H08 99 0.1083 1.008 -100 opls_805 5 PEPP H09 100 0.1083 1.008 -101 opls_802 6 PEPP O01 101 -0.3532 15.999 -102 opls_800 6 PEPP C02 102 0.0851 12.011 -103 opls_800 6 PEPP C03 103 0.0893 12.011 -104 opls_803 6 PEPP N04 104 -0.8751 14.007 -105 opls_806 6 PEPP C05 105 0.6318 12.011 -106 opls_801 6 PEPP O06 106 -0.3655 15.999 -107 opls_806 6 PEPP C07 107 -0.1524 12.011 -108 opls_806 6 PEPP C08 108 -0.0667 12.011 -109 opls_806 6 PEPP C09 109 -0.1347 12.011 -110 opls_806 6 PEPP C10 110 -0.1369 12.011 -111 opls_806 6 PEPP C11 111 -0.0698 12.011 -112 opls_806 6 PEPP C12 112 -0.1479 12.011 -113 opls_806 6 PEPP C13 113 0.6309 12.011 -114 opls_801 6 PEPP O14 114 -0.3864 15.999 -115 opls_800 6 PEPP C15 115 -0.0026 12.011 -116 opls_805 6 PEPP H01 116 0.1207 1.008 -117 opls_805 6 PEPP H02 117 0.1245 1.008 -118 opls_805 6 PEPP H03 118 0.1245 1.008 -119 opls_807 6 PEPP H04 119 0.1791 1.008 -120 opls_807 6 PEPP H05 120 0.1559 1.008 -121 opls_807 6 PEPP H06 121 0.1562 1.008 -122 opls_807 6 PEPP H07 122 0.1766 1.008 -123 opls_805 6 PEPP H08 123 0.1083 1.008 -124 opls_805 6 PEPP H09 124 0.1083 1.008 -125 opls_802 7 PEPP O01 125 -0.3532 15.999 -126 opls_800 7 PEPP C02 126 0.0851 12.011 -127 opls_800 7 PEPP C03 127 0.0893 12.011 -128 opls_803 7 PEPP N04 128 -0.8751 14.007 -129 opls_806 7 PEPP C05 129 0.6318 12.011 -130 opls_801 7 PEPP O06 130 -0.3655 15.999 -131 opls_806 7 PEPP C07 131 -0.1524 12.011 -132 opls_806 7 PEPP C08 132 -0.0667 12.011 -133 opls_806 7 PEPP C09 133 -0.1347 12.011 -134 opls_806 7 PEPP C10 134 -0.1369 12.011 -135 opls_806 7 PEPP C11 135 -0.0698 12.011 -136 opls_806 7 PEPP C12 136 -0.1479 12.011 -137 opls_806 7 PEPP C13 137 0.6309 12.011 -138 opls_801 7 PEPP O14 138 -0.3864 15.999 -139 opls_800 7 PEPP C15 139 -0.0026 12.011 -140 opls_805 7 PEPP H01 140 0.1207 1.008 -141 opls_805 7 PEPP H02 141 0.1245 1.008 -142 opls_805 7 PEPP H03 142 0.1245 1.008 -143 opls_807 7 PEPP H04 143 0.1791 1.008 -144 opls_807 7 PEPP H05 144 0.1559 1.008 -145 opls_807 7 PEPP H06 145 0.1562 1.008 -146 opls_807 7 PEPP H07 146 0.1766 1.008 -147 opls_805 7 PEPP H08 147 0.1083 1.008 -148 opls_805 7 PEPP H09 148 0.1083 1.008 -149 opls_802 8 PEPP O01 149 -0.3532 15.999 -150 opls_800 8 PEPP C02 150 0.0851 12.011 -151 opls_800 8 PEPP C03 151 0.0893 12.011 -152 opls_803 8 PEPP N04 152 -0.8751 14.007 -153 opls_806 8 PEPP C05 153 0.6318 12.011 -154 opls_801 8 PEPP O06 154 -0.3655 15.999 -155 opls_806 8 PEPP C07 155 -0.1524 12.011 -156 opls_806 8 PEPP C08 156 -0.0667 12.011 -157 opls_806 8 PEPP C09 157 -0.1347 12.011 -158 opls_806 8 PEPP C10 158 -0.1369 12.011 -159 opls_806 8 PEPP C11 159 -0.0698 12.011 -160 opls_806 8 PEPP C12 160 -0.1479 12.011 -161 opls_806 8 PEPP C13 161 0.6309 12.011 -162 opls_801 8 PEPP O14 162 -0.3864 15.999 -163 opls_800 8 PEPP C15 163 -0.0026 12.011 -164 opls_805 8 PEPP H01 164 0.1207 1.008 -165 opls_805 8 PEPP H02 165 0.1245 1.008 -166 opls_805 8 PEPP H03 166 0.1245 1.008 -167 opls_807 8 PEPP H04 167 0.1791 1.008 -168 opls_807 8 PEPP H05 168 0.1559 1.008 -169 opls_807 8 PEPP H06 169 0.1562 1.008 -170 opls_807 8 PEPP H07 170 0.1766 1.008 -171 opls_805 8 PEPP H08 171 0.1083 1.008 -172 opls_805 8 PEPP H09 172 0.1083 1.008 -173 opls_802 9 PEPP O01 173 -0.3532 15.999 -174 opls_800 9 PEPP C02 174 0.0851 12.011 -175 opls_800 9 PEPP C03 175 0.0893 12.011 -176 opls_803 9 PEPP N04 176 -0.8751 14.007 -177 opls_806 9 PEPP C05 177 0.6318 12.011 -178 opls_801 9 PEPP O06 178 -0.3655 15.999 -179 opls_806 9 PEPP C07 179 -0.1524 12.011 -180 opls_806 9 PEPP C08 180 -0.0667 12.011 -181 opls_806 9 PEPP C09 181 -0.1347 12.011 -182 opls_806 9 PEPP C10 182 -0.1369 12.011 -183 opls_806 9 PEPP C11 183 -0.0698 12.011 -184 opls_806 9 PEPP C12 184 -0.1479 12.011 -185 opls_806 9 PEPP C13 185 0.6309 12.011 -186 opls_801 9 PEPP O14 186 -0.3864 15.999 -187 opls_800 9 PEPP C15 187 -0.0026 12.011 -188 opls_805 9 PEPP H01 188 0.1207 1.008 -189 opls_805 9 PEPP H02 189 0.1245 1.008 -190 opls_805 9 PEPP H03 190 0.1245 1.008 -191 opls_807 9 PEPP H04 191 0.1791 1.008 -192 opls_807 9 PEPP H05 192 0.1559 1.008 -193 opls_807 9 PEPP H06 193 0.1562 1.008 -194 opls_807 9 PEPP H07 194 0.1766 1.008 -195 opls_805 9 PEPP H08 195 0.1083 1.008 -196 opls_805 9 PEPP H09 196 0.1083 1.008 -197 opls_802 10 PEPP O01 197 -0.3532 15.999 -198 opls_800 10 PEPP C02 198 0.0851 12.011 -199 opls_800 10 PEPP C03 199 0.0893 12.011 -200 opls_803 10 PEPP N04 200 -0.8751 14.007 -201 opls_806 10 PEPP C05 201 0.6318 12.011 -202 opls_801 10 PEPP O06 202 -0.3655 15.999 -203 opls_806 10 PEPP C07 203 -0.1524 12.011 -204 opls_806 10 PEPP C08 204 -0.0667 12.011 -205 opls_806 10 PEPP C09 205 -0.1347 12.011 -206 opls_806 10 PEPP C10 206 -0.1369 12.011 -207 opls_806 10 PEPP C11 207 -0.0698 12.011 -208 opls_806 10 PEPP C12 208 -0.1479 12.011 -209 opls_806 10 PEPP C13 209 0.6309 12.011 -210 opls_801 10 PEPP O14 210 -0.3864 15.999 -211 opls_800 10 PEPP C15 211 -0.0026 12.011 -212 opls_805 10 PEPP H01 212 0.1207 1.008 -213 opls_805 10 PEPP H02 213 0.1245 1.008 -214 opls_805 10 PEPP H03 214 0.1245 1.008 -215 opls_807 10 PEPP H04 215 0.1791 1.008 -216 opls_807 10 PEPP H05 216 0.1559 1.008 -217 opls_807 10 PEPP H06 217 0.1562 1.008 -218 opls_807 10 PEPP H07 218 0.1766 1.008 -219 opls_805 10 PEPP H08 219 0.1083 1.008 -220 opls_805 10 PEPP H09 220 0.1083 1.008 -221 opls_802 11 PEPP O01 221 -0.3532 15.999 -222 opls_800 11 PEPP C02 222 0.0851 12.011 -223 opls_800 11 PEPP C03 223 0.0893 12.011 -224 opls_803 11 PEPP N04 224 -0.8751 14.007 -225 opls_806 11 PEPP C05 225 0.6318 12.011 -226 opls_801 11 PEPP O06 226 -0.3655 15.999 -227 opls_806 11 PEPP C07 227 -0.1524 12.011 -228 opls_806 11 PEPP C08 228 -0.0667 12.011 -229 opls_806 11 PEPP C09 229 -0.1347 12.011 -230 opls_806 11 PEPP C10 230 -0.1369 12.011 -231 opls_806 11 PEPP C11 231 -0.0698 12.011 -232 opls_806 11 PEPP C12 232 -0.1479 12.011 -233 opls_806 11 PEPP C13 233 0.6309 12.011 -234 opls_801 11 PEPP O14 234 -0.3864 15.999 -235 opls_800 11 PEPP C15 235 -0.0026 12.011 -236 opls_805 11 PEPP H01 236 0.1207 1.008 -237 opls_805 11 PEPP H02 237 0.1245 1.008 -238 opls_805 11 PEPP H03 238 0.1245 1.008 -239 opls_807 11 PEPP H04 239 0.1791 1.008 -240 opls_807 11 PEPP H05 240 0.1559 1.008 -241 opls_807 11 PEPP H06 241 0.1562 1.008 -242 opls_807 11 PEPP H07 242 0.1766 1.008 -243 opls_805 11 PEPP H08 243 0.1083 1.008 -244 opls_805 11 PEPP H09 244 0.1083 1.008 -245 opls_802 12 PEPP O01 245 -0.3532 15.999 -246 opls_800 12 PEPP C02 246 0.0851 12.011 -247 opls_800 12 PEPP C03 247 0.0893 12.011 -248 opls_803 12 PEPP N04 248 -0.8751 14.007 -249 opls_806 12 PEPP C05 249 0.6318 12.011 -250 opls_801 12 PEPP O06 250 -0.3655 15.999 -251 opls_806 12 PEPP C07 251 -0.1524 12.011 -252 opls_806 12 PEPP C08 252 -0.0667 12.011 -253 opls_806 12 PEPP C09 253 -0.1347 12.011 -254 opls_806 12 PEPP C10 254 -0.1369 12.011 -255 opls_806 12 PEPP C11 255 -0.0698 12.011 -256 opls_806 12 PEPP C12 256 -0.1479 12.011 -257 opls_806 12 PEPP C13 257 0.6309 12.011 -258 opls_801 12 PEPP O14 258 -0.3864 15.999 -259 opls_800 12 PEPP C15 259 -0.0026 12.011 -260 opls_805 12 PEPP H01 260 0.1207 1.008 -261 opls_805 12 PEPP H02 261 0.1245 1.008 -262 opls_805 12 PEPP H03 262 0.1245 1.008 -263 opls_807 12 PEPP H04 263 0.1791 1.008 -264 opls_807 12 PEPP H05 264 0.1559 1.008 -265 opls_807 12 PEPP H06 265 0.1562 1.008 -266 opls_807 12 PEPP H07 266 0.1766 1.008 -267 opls_805 12 PEPP H08 267 0.1083 1.008 -268 opls_805 12 PEPP H09 268 0.1083 1.008 -269 opls_802 13 PEPP O01 269 -0.3532 15.999 -270 opls_800 13 PEPP C02 270 0.0851 12.011 -271 opls_800 13 PEPP C03 271 0.0893 12.011 -272 opls_803 13 PEPP N04 272 -0.8751 14.007 -273 opls_806 13 PEPP C05 273 0.6318 12.011 -274 opls_801 13 PEPP O06 274 -0.3655 15.999 -275 opls_806 13 PEPP C07 275 -0.1524 12.011 -276 opls_806 13 PEPP C08 276 -0.0667 12.011 -277 opls_806 13 PEPP C09 277 -0.1347 12.011 -278 opls_806 13 PEPP C10 278 -0.1369 12.011 -279 opls_806 13 PEPP C11 279 -0.0698 12.011 -280 opls_806 13 PEPP C12 280 -0.1479 12.011 -281 opls_806 13 PEPP C13 281 0.6309 12.011 -282 opls_801 13 PEPP O14 282 -0.3864 15.999 -283 opls_800 13 PEPP C15 283 -0.0026 12.011 -284 opls_805 13 PEPP H01 284 0.1207 1.008 -285 opls_805 13 PEPP H02 285 0.1245 1.008 -286 opls_805 13 PEPP H03 286 0.1245 1.008 -287 opls_807 13 PEPP H04 287 0.1791 1.008 -288 opls_807 13 PEPP H05 288 0.1559 1.008 -289 opls_807 13 PEPP H06 289 0.1562 1.008 -290 opls_807 13 PEPP H07 290 0.1766 1.008 -291 opls_805 13 PEPP H08 291 0.1083 1.008 -292 opls_805 13 PEPP H09 292 0.1083 1.008 -293 opls_802 14 PEPP O01 293 -0.3532 15.999 -294 opls_800 14 PEPP C02 294 0.0851 12.011 -295 opls_800 14 PEPP C03 295 0.0893 12.011 -296 opls_803 14 PEPP N04 296 -0.8751 14.007 -297 opls_806 14 PEPP C05 297 0.6318 12.011 -298 opls_801 14 PEPP O06 298 -0.3655 15.999 -299 opls_806 14 PEPP C07 299 -0.1524 12.011 -300 opls_806 14 PEPP C08 300 -0.0667 12.011 -301 opls_806 14 PEPP C09 301 -0.1347 12.011 -302 opls_806 14 PEPP C10 302 -0.1369 12.011 -303 opls_806 14 PEPP C11 303 -0.0698 12.011 -304 opls_806 14 PEPP C12 304 -0.1479 12.011 -305 opls_806 14 PEPP C13 305 0.6309 12.011 -306 opls_801 14 PEPP O14 306 -0.3864 15.999 -307 opls_800 14 PEPP C15 307 -0.0026 12.011 -308 opls_805 14 PEPP H01 308 0.1207 1.008 -309 opls_805 14 PEPP H02 309 0.1245 1.008 -310 opls_805 14 PEPP H03 310 0.1245 1.008 -311 opls_807 14 PEPP H04 311 0.1791 1.008 -312 opls_807 14 PEPP H05 312 0.1559 1.008 -313 opls_807 14 PEPP H06 313 0.1562 1.008 -314 opls_807 14 PEPP H07 314 0.1766 1.008 -315 opls_805 14 PEPP H08 315 0.1083 1.008 -316 opls_805 14 PEPP H09 316 0.1083 1.008 -317 opls_802 15 PEPP O01 317 -0.3532 15.999 -318 opls_800 15 PEPP C02 318 0.0851 12.011 -319 opls_800 15 PEPP C03 319 0.0893 12.011 -320 opls_803 15 PEPP N04 320 -0.8751 14.007 -321 opls_806 15 PEPP C05 321 0.6318 12.011 -322 opls_801 15 PEPP O06 322 -0.3655 15.999 -323 opls_806 15 PEPP C07 323 -0.1524 12.011 -324 opls_806 15 PEPP C08 324 -0.0667 12.011 -325 opls_806 15 PEPP C09 325 -0.1347 12.011 -326 opls_806 15 PEPP C10 326 -0.1369 12.011 -327 opls_806 15 PEPP C11 327 -0.0698 12.011 -328 opls_806 15 PEPP C12 328 -0.1479 12.011 -329 opls_806 15 PEPP C13 329 0.6309 12.011 -330 opls_801 15 PEPP O14 330 -0.3864 15.999 -331 opls_800 15 PEPP C15 331 -0.0026 12.011 -332 opls_805 15 PEPP H01 332 0.1207 1.008 -333 opls_805 15 PEPP H02 333 0.1245 1.008 -334 opls_805 15 PEPP H03 334 0.1245 1.008 -335 opls_807 15 PEPP H04 335 0.1791 1.008 -336 opls_807 15 PEPP H05 336 0.1559 1.008 -337 opls_807 15 PEPP H06 337 0.1562 1.008 -338 opls_807 15 PEPP H07 338 0.1766 1.008 -339 opls_805 15 PEPP H08 339 0.1083 1.008 -340 opls_805 15 PEPP H09 340 0.1083 1.008 -341 opls_802 16 PEPP O01 341 -0.3532 15.999 -342 opls_800 16 PEPP C02 342 0.0851 12.011 -343 opls_800 16 PEPP C03 343 0.0893 12.011 -344 opls_803 16 PEPP N04 344 -0.8751 14.007 -345 opls_806 16 PEPP C05 345 0.6318 12.011 -346 opls_801 16 PEPP O06 346 -0.3655 15.999 -347 opls_806 16 PEPP C07 347 -0.1524 12.011 -348 opls_806 16 PEPP C08 348 -0.0667 12.011 -349 opls_806 16 PEPP C09 349 -0.1347 12.011 -350 opls_806 16 PEPP C10 350 -0.1369 12.011 -351 opls_806 16 PEPP C11 351 -0.0698 12.011 -352 opls_806 16 PEPP C12 352 -0.1479 12.011 -353 opls_806 16 PEPP C13 353 0.6309 12.011 -354 opls_801 16 PEPP O14 354 -0.3864 15.999 -355 opls_800 16 PEPP C15 355 -0.0026 12.011 -356 opls_805 16 PEPP H01 356 0.1207 1.008 -357 opls_805 16 PEPP H02 357 0.1245 1.008 -358 opls_805 16 PEPP H03 358 0.1245 1.008 -359 opls_807 16 PEPP H04 359 0.1791 1.008 -360 opls_807 16 PEPP H05 360 0.1559 1.008 -361 opls_807 16 PEPP H06 361 0.1562 1.008 -362 opls_807 16 PEPP H07 362 0.1766 1.008 -363 opls_805 16 PEPP H08 363 0.1083 1.008 -364 opls_805 16 PEPP H09 364 0.1083 1.008 -365 opls_802 17 PEPP O01 365 -0.3532 15.999 -366 opls_800 17 PEPP C02 366 0.0851 12.011 -367 opls_800 17 PEPP C03 367 0.0893 12.011 -368 opls_803 17 PEPP N04 368 -0.8751 14.007 -369 opls_806 17 PEPP C05 369 0.6318 12.011 -370 opls_801 17 PEPP O06 370 -0.3655 15.999 -371 opls_806 17 PEPP C07 371 -0.1524 12.011 -372 opls_806 17 PEPP C08 372 -0.0667 12.011 -373 opls_806 17 PEPP C09 373 -0.1347 12.011 -374 opls_806 17 PEPP C10 374 -0.1369 12.011 -375 opls_806 17 PEPP C11 375 -0.0698 12.011 -376 opls_806 17 PEPP C12 376 -0.1479 12.011 -377 opls_806 17 PEPP C13 377 0.6309 12.011 -378 opls_801 17 PEPP O14 378 -0.3864 15.999 -379 opls_800 17 PEPP C15 379 -0.0026 12.011 -380 opls_805 17 PEPP H01 380 0.1207 1.008 -381 opls_805 17 PEPP H02 381 0.1245 1.008 -382 opls_805 17 PEPP H03 382 0.1245 1.008 -383 opls_807 17 PEPP H04 383 0.1791 1.008 -384 opls_807 17 PEPP H05 384 0.1559 1.008 -385 opls_807 17 PEPP H06 385 0.1562 1.008 -386 opls_807 17 PEPP H07 386 0.1766 1.008 -387 opls_805 17 PEPP H08 387 0.1083 1.008 -388 opls_805 17 PEPP H09 388 0.1083 1.008 -389 opls_802 18 PEPP O01 389 -0.3532 15.999 -390 opls_800 18 PEPP C02 390 0.0851 12.011 -391 opls_800 18 PEPP C03 391 0.0893 12.011 -392 opls_803 18 PEPP N04 392 -0.8751 14.007 -393 opls_806 18 PEPP C05 393 0.6318 12.011 -394 opls_801 18 PEPP O06 394 -0.3655 15.999 -395 opls_806 18 PEPP C07 395 -0.1524 12.011 -396 opls_806 18 PEPP C08 396 -0.0667 12.011 -397 opls_806 18 PEPP C09 397 -0.1347 12.011 -398 opls_806 18 PEPP C10 398 -0.1369 12.011 -399 opls_806 18 PEPP C11 399 -0.0698 12.011 -400 opls_806 18 PEPP C12 400 -0.1479 12.011 -401 opls_806 18 PEPP C13 401 0.6309 12.011 -402 opls_801 18 PEPP O14 402 -0.3864 15.999 -403 opls_800 18 PEPP C15 403 -0.0026 12.011 -404 opls_805 18 PEPP H01 404 0.1207 1.008 -405 opls_805 18 PEPP H02 405 0.1245 1.008 -406 opls_805 18 PEPP H03 406 0.1245 1.008 -407 opls_807 18 PEPP H04 407 0.1791 1.008 -408 opls_807 18 PEPP H05 408 0.1559 1.008 -409 opls_807 18 PEPP H06 409 0.1562 1.008 -410 opls_807 18 PEPP H07 410 0.1766 1.008 -411 opls_805 18 PEPP H08 411 0.1083 1.008 -412 opls_805 18 PEPP H09 412 0.1083 1.008 -413 opls_802 19 PEPP O01 413 -0.3532 15.999 -414 opls_800 19 PEPP C02 414 0.0851 12.011 -415 opls_800 19 PEPP C03 415 0.0893 12.011 -416 opls_803 19 PEPP N04 416 -0.8751 14.007 -417 opls_806 19 PEPP C05 417 0.6318 12.011 -418 opls_801 19 PEPP O06 418 -0.3655 15.999 -419 opls_806 19 PEPP C07 419 -0.1524 12.011 -420 opls_806 19 PEPP C08 420 -0.0667 12.011 -421 opls_806 19 PEPP C09 421 -0.1347 12.011 -422 opls_806 19 PEPP C10 422 -0.1369 12.011 -423 opls_806 19 PEPP C11 423 -0.0698 12.011 -424 opls_806 19 PEPP C12 424 -0.1479 12.011 -425 opls_806 19 PEPP C13 425 0.6309 12.011 -426 opls_801 19 PEPP O14 426 -0.3864 15.999 -427 opls_800 19 PEPP C15 427 -0.0026 12.011 -428 opls_805 19 PEPP H01 428 0.1207 1.008 -429 opls_805 19 PEPP H02 429 0.1245 1.008 -430 opls_805 19 PEPP H03 430 0.1245 1.008 -431 opls_807 19 PEPP H04 431 0.1791 1.008 -432 opls_807 19 PEPP H05 432 0.1559 1.008 -433 opls_807 19 PEPP H06 433 0.1562 1.008 -434 opls_807 19 PEPP H07 434 0.1766 1.008 -435 opls_805 19 PEPP H08 435 0.1083 1.008 -436 opls_805 19 PEPP H09 436 0.1083 1.008 -437 opls_802 20 PEPP O01 437 -0.3532 15.999 -438 opls_800 20 PEPP C02 438 0.0851 12.011 -439 opls_800 20 PEPP C03 439 0.0893 12.011 -440 opls_803 20 PEPP N04 440 -0.8751 14.007 -441 opls_806 20 PEPP C05 441 0.6318 12.011 -442 opls_801 20 PEPP O06 442 -0.3655 15.999 -443 opls_806 20 PEPP C07 443 -0.1524 12.011 -444 opls_806 20 PEPP C08 444 -0.0667 12.011 -445 opls_806 20 PEPP C09 445 -0.1347 12.011 -446 opls_806 20 PEPP C10 446 -0.1369 12.011 -447 opls_806 20 PEPP C11 447 -0.0698 12.011 -448 opls_806 20 PEPP C12 448 -0.1479 12.011 -449 opls_806 20 PEPP C13 449 0.6309 12.011 -450 opls_801 20 PEPP O14 450 -0.3864 15.999 -451 opls_800 20 PEPP C15 451 -0.0026 12.011 -452 opls_805 20 PEPP H01 452 0.1207 1.008 -453 opls_805 20 PEPP H02 453 0.1245 1.008 -454 opls_805 20 PEPP H03 454 0.1245 1.008 -455 opls_807 20 PEPP H04 455 0.1791 1.008 -456 opls_807 20 PEPP H05 456 0.1559 1.008 -457 opls_807 20 PEPP H06 457 0.1562 1.008 -458 opls_807 20 PEPP H07 458 0.1766 1.008 -459 opls_805 20 PEPP H08 459 0.1083 1.008 -460 opls_805 20 PEPP H09 460 0.1083 1.008 -461 opls_802 21 PEPP O01 461 -0.3532 15.999 -462 opls_800 21 PEPP C02 462 0.0851 12.011 -463 opls_800 21 PEPP C03 463 0.0893 12.011 -464 opls_803 21 PEPP N04 464 -0.8751 14.007 -465 opls_806 21 PEPP C05 465 0.6318 12.011 -466 opls_801 21 PEPP O06 466 -0.3655 15.999 -467 opls_806 21 PEPP C07 467 -0.1524 12.011 -468 opls_806 21 PEPP C08 468 -0.0667 12.011 -469 opls_806 21 PEPP C09 469 -0.1347 12.011 -470 opls_806 21 PEPP C10 470 -0.1369 12.011 -471 opls_806 21 PEPP C11 471 -0.0698 12.011 -472 opls_806 21 PEPP C12 472 -0.1479 12.011 -473 opls_806 21 PEPP C13 473 0.6309 12.011 -474 opls_801 21 PEPP O14 474 -0.3864 15.999 -475 opls_800 21 PEPP C15 475 -0.0026 12.011 -476 opls_805 21 PEPP H01 476 0.1207 1.008 -477 opls_805 21 PEPP H02 477 0.1245 1.008 -478 opls_805 21 PEPP H03 478 0.1245 1.008 -479 opls_807 21 PEPP H04 479 0.1791 1.008 -480 opls_807 21 PEPP H05 480 0.1559 1.008 -481 opls_807 21 PEPP H06 481 0.1562 1.008 -482 opls_807 21 PEPP H07 482 0.1766 1.008 -483 opls_805 21 PEPP H08 483 0.1083 1.008 -484 opls_805 21 PEPP H09 484 0.1083 1.008 -485 opls_802 22 PEPP O01 485 -0.3532 15.999 -486 opls_800 22 PEPP C02 486 0.0851 12.011 -487 opls_800 22 PEPP C03 487 0.0893 12.011 -488 opls_803 22 PEPP N04 488 -0.8751 14.007 -489 opls_806 22 PEPP C05 489 0.6318 12.011 -490 opls_801 22 PEPP O06 490 -0.3655 15.999 -491 opls_806 22 PEPP C07 491 -0.1524 12.011 -492 opls_806 22 PEPP C08 492 -0.0667 12.011 -493 opls_806 22 PEPP C09 493 -0.1347 12.011 -494 opls_806 22 PEPP C10 494 -0.1369 12.011 -495 opls_806 22 PEPP C11 495 -0.0698 12.011 -496 opls_806 22 PEPP C12 496 -0.1479 12.011 -497 opls_806 22 PEPP C13 497 0.6309 12.011 -498 opls_801 22 PEPP O14 498 -0.3864 15.999 -499 opls_800 22 PEPP C15 499 -0.0026 12.011 -500 opls_805 22 PEPP H01 500 0.1207 1.008 -501 opls_805 22 PEPP H02 501 0.1245 1.008 -502 opls_805 22 PEPP H03 502 0.1245 1.008 -503 opls_807 22 PEPP H04 503 0.1791 1.008 -504 opls_807 22 PEPP H05 504 0.1559 1.008 -505 opls_807 22 PEPP H06 505 0.1562 1.008 -506 opls_807 22 PEPP H07 506 0.1766 1.008 -507 opls_805 22 PEPP H08 507 0.1083 1.008 -508 opls_805 22 PEPP H09 508 0.1083 1.008 -509 opls_802 23 PEPP O01 509 -0.3532 15.999 -510 opls_800 23 PEPP C02 510 0.0851 12.011 -511 opls_800 23 PEPP C03 511 0.0893 12.011 -512 opls_803 23 PEPP N04 512 -0.8751 14.007 -513 opls_806 23 PEPP C05 513 0.6318 12.011 -514 opls_801 23 PEPP O06 514 -0.3655 15.999 -515 opls_806 23 PEPP C07 515 -0.1524 12.011 -516 opls_806 23 PEPP C08 516 -0.0667 12.011 -517 opls_806 23 PEPP C09 517 -0.1347 12.011 -518 opls_806 23 PEPP C10 518 -0.1369 12.011 -519 opls_806 23 PEPP C11 519 -0.0698 12.011 -520 opls_806 23 PEPP C12 520 -0.1479 12.011 -521 opls_806 23 PEPP C13 521 0.6309 12.011 -522 opls_801 23 PEPP O14 522 -0.3864 15.999 -523 opls_800 23 PEPP C15 523 -0.0026 12.011 -524 opls_805 23 PEPP H01 524 0.1207 1.008 -525 opls_805 23 PEPP H02 525 0.1245 1.008 -526 opls_805 23 PEPP H03 526 0.1245 1.008 -527 opls_807 23 PEPP H04 527 0.1791 1.008 -528 opls_807 23 PEPP H05 528 0.1559 1.008 -529 opls_807 23 PEPP H06 529 0.1562 1.008 -530 opls_807 23 PEPP H07 530 0.1766 1.008 -531 opls_805 23 PEPP H08 531 0.1083 1.008 -532 opls_805 23 PEPP H09 532 0.1083 1.008 -533 opls_802 24 PEPP O01 533 -0.3532 15.999 -534 opls_800 24 PEPP C02 534 0.0851 12.011 -535 opls_800 24 PEPP C03 535 0.0893 12.011 -536 opls_803 24 PEPP N04 536 -0.8751 14.007 -537 opls_806 24 PEPP C05 537 0.6318 12.011 -538 opls_801 24 PEPP O06 538 -0.3655 15.999 -539 opls_806 24 PEPP C07 539 -0.1524 12.011 -540 opls_806 24 PEPP C08 540 -0.0667 12.011 -541 opls_806 24 PEPP C09 541 -0.1347 12.011 -542 opls_806 24 PEPP C10 542 -0.1369 12.011 -543 opls_806 24 PEPP C11 543 -0.0698 12.011 -544 opls_806 24 PEPP C12 544 -0.1479 12.011 -545 opls_806 24 PEPP C13 545 0.6309 12.011 -546 opls_801 24 PEPP O14 546 -0.3864 15.999 -547 opls_800 24 PEPP C15 547 -0.0026 12.011 -548 opls_805 24 PEPP H01 548 0.1207 1.008 -549 opls_805 24 PEPP H02 549 0.1245 1.008 -550 opls_805 24 PEPP H03 550 0.1245 1.008 -551 opls_807 24 PEPP H04 551 0.1791 1.008 -552 opls_807 24 PEPP H05 552 0.1559 1.008 -553 opls_807 24 PEPP H06 553 0.1562 1.008 -554 opls_807 24 PEPP H07 554 0.1766 1.008 -555 opls_805 24 PEPP H08 555 0.1083 1.008 -556 opls_805 24 PEPP H09 556 0.1083 1.008 -557 opls_802 25 PEPP O01 557 -0.3532 15.999 -558 opls_800 25 PEPP C02 558 0.0851 12.011 -559 opls_800 25 PEPP C03 559 0.0893 12.011 -560 opls_803 25 PEPP N04 560 -0.8751 14.007 -561 opls_806 25 PEPP C05 561 0.6318 12.011 -562 opls_801 25 PEPP O06 562 -0.3655 15.999 -563 opls_806 25 PEPP C07 563 -0.1524 12.011 -564 opls_806 25 PEPP C08 564 -0.0667 12.011 -565 opls_806 25 PEPP C09 565 -0.1347 12.011 -566 opls_806 25 PEPP C10 566 -0.1369 12.011 -567 opls_806 25 PEPP C11 567 -0.0698 12.011 -568 opls_806 25 PEPP C12 568 -0.1479 12.011 -569 opls_806 25 PEPP C13 569 0.6309 12.011 -570 opls_801 25 PEPP O14 570 -0.3864 15.999 -571 opls_800 25 PEPP C15 571 -0.0026 12.011 -572 opls_805 25 PEPP H01 572 0.1207 1.008 -573 opls_805 25 PEPP H02 573 0.1245 1.008 -574 opls_805 25 PEPP H03 574 0.1245 1.008 -575 opls_807 25 PEPP H04 575 0.1791 1.008 -576 opls_807 25 PEPP H05 576 0.1559 1.008 -577 opls_807 25 PEPP H06 577 0.1562 1.008 -578 opls_807 25 PEPP H07 578 0.1766 1.008 -579 opls_805 25 PEPP H08 579 0.1083 1.008 -580 opls_805 25 PEPP H09 580 0.1083 1.008 -581 opls_802 26 PEPP O01 581 -0.3532 15.999 -582 opls_800 26 PEPP C02 582 0.0851 12.011 -583 opls_800 26 PEPP C03 583 0.0893 12.011 -584 opls_803 26 PEPP N04 584 -0.8751 14.007 -585 opls_806 26 PEPP C05 585 0.6318 12.011 -586 opls_801 26 PEPP O06 586 -0.3655 15.999 -587 opls_806 26 PEPP C07 587 -0.1524 12.011 -588 opls_806 26 PEPP C08 588 -0.0667 12.011 -589 opls_806 26 PEPP C09 589 -0.1347 12.011 -590 opls_806 26 PEPP C10 590 -0.1369 12.011 -591 opls_806 26 PEPP C11 591 -0.0698 12.011 -592 opls_806 26 PEPP C12 592 -0.1479 12.011 -593 opls_806 26 PEPP C13 593 0.6309 12.011 -594 opls_801 26 PEPP O14 594 -0.3864 15.999 -595 opls_800 26 PEPP C15 595 -0.0026 12.011 -596 opls_805 26 PEPP H01 596 0.1207 1.008 -597 opls_805 26 PEPP H02 597 0.1245 1.008 -598 opls_805 26 PEPP H03 598 0.1245 1.008 -599 opls_807 26 PEPP H04 599 0.1791 1.008 -600 opls_807 26 PEPP H05 600 0.1559 1.008 -601 opls_807 26 PEPP H06 601 0.1562 1.008 -602 opls_807 26 PEPP H07 602 0.1766 1.008 -603 opls_805 26 PEPP H08 603 0.1083 1.008 -604 opls_805 26 PEPP H09 604 0.1083 1.008 -605 opls_802 27 PEPP O01 605 -0.3532 15.999 -606 opls_800 27 PEPP C02 606 0.0851 12.011 -607 opls_800 27 PEPP C03 607 0.0893 12.011 -608 opls_803 27 PEPP N04 608 -0.8751 14.007 -609 opls_806 27 PEPP C05 609 0.6318 12.011 -610 opls_801 27 PEPP O06 610 -0.3655 15.999 -611 opls_806 27 PEPP C07 611 -0.1524 12.011 -612 opls_806 27 PEPP C08 612 -0.0667 12.011 -613 opls_806 27 PEPP C09 613 -0.1347 12.011 -614 opls_806 27 PEPP C10 614 -0.1369 12.011 -615 opls_806 27 PEPP C11 615 -0.0698 12.011 -616 opls_806 27 PEPP C12 616 -0.1479 12.011 -617 opls_806 27 PEPP C13 617 0.6309 12.011 -618 opls_801 27 PEPP O14 618 -0.3864 15.999 -619 opls_800 27 PEPP C15 619 -0.0026 12.011 -620 opls_805 27 PEPP H01 620 0.1207 1.008 -621 opls_805 27 PEPP H02 621 0.1245 1.008 -622 opls_805 27 PEPP H03 622 0.1245 1.008 -623 opls_807 27 PEPP H04 623 0.1791 1.008 -624 opls_807 27 PEPP H05 624 0.1559 1.008 -625 opls_807 27 PEPP H06 625 0.1562 1.008 -626 opls_807 27 PEPP H07 626 0.1766 1.008 -627 opls_805 27 PEPP H08 627 0.1083 1.008 -628 opls_805 27 PEPP H09 628 0.1083 1.008 -629 opls_802 28 PEPP O01 629 -0.3532 15.999 -630 opls_800 28 PEPP C02 630 0.0851 12.011 -631 opls_800 28 PEPP C03 631 0.0893 12.011 -632 opls_803 28 PEPP N04 632 -0.8751 14.007 -633 opls_806 28 PEPP C05 633 0.6318 12.011 -634 opls_801 28 PEPP O06 634 -0.3655 15.999 -635 opls_806 28 PEPP C07 635 -0.1524 12.011 -636 opls_806 28 PEPP C08 636 -0.0667 12.011 -637 opls_806 28 PEPP C09 637 -0.1347 12.011 -638 opls_806 28 PEPP C10 638 -0.1369 12.011 -639 opls_806 28 PEPP C11 639 -0.0698 12.011 -640 opls_806 28 PEPP C12 640 -0.1479 12.011 -641 opls_806 28 PEPP C13 641 0.6309 12.011 -642 opls_801 28 PEPP O14 642 -0.3864 15.999 -643 opls_800 28 PEPP C15 643 -0.0026 12.011 -644 opls_805 28 PEPP H01 644 0.1207 1.008 -645 opls_805 28 PEPP H02 645 0.1245 1.008 -646 opls_805 28 PEPP H03 646 0.1245 1.008 -647 opls_807 28 PEPP H04 647 0.1791 1.008 -648 opls_807 28 PEPP H05 648 0.1559 1.008 -649 opls_807 28 PEPP H06 649 0.1562 1.008 -650 opls_807 28 PEPP H07 650 0.1766 1.008 -651 opls_805 28 PEPP H08 651 0.1083 1.008 -652 opls_805 28 PEPP H09 652 0.1083 1.008 -653 opls_802 29 PEPP O01 653 -0.3532 15.999 -654 opls_800 29 PEPP C02 654 0.0851 12.011 -655 opls_800 29 PEPP C03 655 0.0893 12.011 -656 opls_803 29 PEPP N04 656 -0.8751 14.007 -657 opls_806 29 PEPP C05 657 0.6318 12.011 -658 opls_801 29 PEPP O06 658 -0.3655 15.999 -659 opls_806 29 PEPP C07 659 -0.1524 12.011 -660 opls_806 29 PEPP C08 660 -0.0667 12.011 -661 opls_806 29 PEPP C09 661 -0.1347 12.011 -662 opls_806 29 PEPP C10 662 -0.1369 12.011 -663 opls_806 29 PEPP C11 663 -0.0698 12.011 -664 opls_806 29 PEPP C12 664 -0.1479 12.011 -665 opls_806 29 PEPP C13 665 0.6309 12.011 -666 opls_801 29 PEPP O14 666 -0.3864 15.999 -667 opls_800 29 PEPP C15 667 -0.0026 12.011 -668 opls_805 29 PEPP H01 668 0.1207 1.008 -669 opls_805 29 PEPP H02 669 0.1245 1.008 -670 opls_805 29 PEPP H03 670 0.1245 1.008 -671 opls_807 29 PEPP H04 671 0.1791 1.008 -672 opls_807 29 PEPP H05 672 0.1559 1.008 -673 opls_807 29 PEPP H06 673 0.1562 1.008 -674 opls_807 29 PEPP H07 674 0.1766 1.008 -675 opls_805 29 PEPP H08 675 0.1083 1.008 -676 opls_805 29 PEPP H09 676 0.1083 1.008 -677 opls_802 30 PEPP O01 677 -0.3532 15.999 -678 opls_800 30 PEPP C02 678 0.0851 12.011 -679 opls_800 30 PEPP C03 679 0.0893 12.011 -680 opls_803 30 PEPP N04 680 -0.8751 14.007 -681 opls_806 30 PEPP C05 681 0.6318 12.011 -682 opls_801 30 PEPP O06 682 -0.3655 15.999 -683 opls_806 30 PEPP C07 683 -0.1524 12.011 -684 opls_806 30 PEPP C08 684 -0.0667 12.011 -685 opls_806 30 PEPP C09 685 -0.1347 12.011 -686 opls_806 30 PEPP C10 686 -0.1369 12.011 -687 opls_806 30 PEPP C11 687 -0.0698 12.011 -688 opls_806 30 PEPP C12 688 -0.1479 12.011 -689 opls_806 30 PEPP C13 689 0.6309 12.011 -690 opls_801 30 PEPP O14 690 -0.3864 15.999 -691 opls_800 30 PEPP C15 691 -0.0026 12.011 -692 opls_805 30 PEPP H01 692 0.1207 1.008 -693 opls_805 30 PEPP H02 693 0.1245 1.008 -694 opls_805 30 PEPP H03 694 0.1245 1.008 -695 opls_807 30 PEPP H04 695 0.1791 1.008 -696 opls_807 30 PEPP H05 696 0.1559 1.008 -697 opls_807 30 PEPP H06 697 0.1562 1.008 -698 opls_807 30 PEPP H07 698 0.1766 1.008 -699 opls_805 30 PEPP H08 699 0.1083 1.008 -700 opls_805 30 PEPP H09 700 0.1083 1.008 -701 opls_802 31 PEPP O01 701 -0.3532 15.999 -702 opls_800 31 PEPP C02 702 0.0851 12.011 -703 opls_800 31 PEPP C03 703 0.0893 12.011 -704 opls_803 31 PEPP N04 704 -0.8751 14.007 -705 opls_806 31 PEPP C05 705 0.6318 12.011 -706 opls_801 31 PEPP O06 706 -0.3655 15.999 -707 opls_806 31 PEPP C07 707 -0.1524 12.011 -708 opls_806 31 PEPP C08 708 -0.0667 12.011 -709 opls_806 31 PEPP C09 709 -0.1347 12.011 -710 opls_806 31 PEPP C10 710 -0.1369 12.011 -711 opls_806 31 PEPP C11 711 -0.0698 12.011 -712 opls_806 31 PEPP C12 712 -0.1479 12.011 -713 opls_806 31 PEPP C13 713 0.6309 12.011 -714 opls_801 31 PEPP O14 714 -0.3864 15.999 -715 opls_800 31 PEPP C15 715 -0.0026 12.011 -716 opls_805 31 PEPP H01 716 0.1207 1.008 -717 opls_805 31 PEPP H02 717 0.1245 1.008 -718 opls_805 31 PEPP H03 718 0.1245 1.008 -719 opls_807 31 PEPP H04 719 0.1791 1.008 -720 opls_807 31 PEPP H05 720 0.1559 1.008 -721 opls_807 31 PEPP H06 721 0.1562 1.008 -722 opls_807 31 PEPP H07 722 0.1766 1.008 -723 opls_805 31 PEPP H08 723 0.1083 1.008 -724 opls_805 31 PEPP H09 724 0.1083 1.008 -725 opls_800 32 CH3b C1 725 -0.2472 12.011 -726 opls_805 32 CH3b H2 726 0.0824 1.008 -727 opls_805 32 CH3b H3 727 0.0824 1.008 -728 opls_805 32 CH3b H4 728 0.0824 1.008 + 1 opls_135 1 CH3O C1 1 -0.1104 12.011 + 2 opls_140 1 CH3O H2 2 0.0368 1.008 + 3 opls_140 1 CH3O H3 3 0.0368 1.008 + 4 opls_140 1 CH3O H4 4 0.0368 1.008 + 5 opls_179 2 PEPP O01 5 -0.3532 15.999 + 6 opls_135 2 PEPP C02 6 0.0851 12.011 + 7 opls_135 2 PEPP C03 7 0.0893 12.011 + 8 opls_003 2 PEPP N04 8 -0.8751 14.007 + 9 opls_145 2 PEPP C05 9 0.6318 12.011 + 10 opls_002 2 PEPP O06 10 -0.3655 15.999 + 11 opls_145 2 PEPP C07 11 -0.1524 12.011 + 12 opls_145 2 PEPP C08 12 -0.0667 12.011 + 13 opls_145 2 PEPP C09 13 -0.1347 12.011 + 14 opls_145 2 PEPP C10 14 -0.1369 12.011 + 15 opls_145 2 PEPP C11 15 -0.0698 12.011 + 16 opls_145 2 PEPP C12 16 -0.1479 12.011 + 17 opls_145 2 PEPP C13 17 0.6309 12.011 + 18 opls_002 2 PEPP O14 18 -0.3864 15.999 + 19 opls_135 2 PEPP C15 19 -0.0026 12.011 + 20 opls_140 2 PEPP H01 20 0.1207 1.008 + 21 opls_140 2 PEPP H02 21 0.1245 1.008 + 22 opls_140 2 PEPP H03 22 0.1245 1.008 + 23 opls_146 2 PEPP H04 23 0.1791 1.008 + 24 opls_146 2 PEPP H05 24 0.1559 1.008 + 25 opls_146 2 PEPP H06 25 0.1562 1.008 + 26 opls_146 2 PEPP H07 26 0.1766 1.008 + 27 opls_140 2 PEPP H08 27 0.1083 1.008 + 28 opls_140 2 PEPP H09 28 0.1083 1.008 + 29 opls_179 3 PEPP O01 29 -0.3532 15.999 + 30 opls_135 3 PEPP C02 30 0.0851 12.011 + 31 opls_135 3 PEPP C03 31 0.0893 12.011 + 32 opls_003 3 PEPP N04 32 -0.8751 14.007 + 33 opls_145 3 PEPP C05 33 0.6318 12.011 + 34 opls_002 3 PEPP O06 34 -0.3655 15.999 + 35 opls_145 3 PEPP C07 35 -0.1524 12.011 + 36 opls_145 3 PEPP C08 36 -0.0667 12.011 + 37 opls_145 3 PEPP C09 37 -0.1347 12.011 + 38 opls_145 3 PEPP C10 38 -0.1369 12.011 + 39 opls_145 3 PEPP C11 39 -0.0698 12.011 + 40 opls_145 3 PEPP C12 40 -0.1479 12.011 + 41 opls_145 3 PEPP C13 41 0.6309 12.011 + 42 opls_002 3 PEPP O14 42 -0.3864 15.999 + 43 opls_135 3 PEPP C15 43 -0.0026 12.011 + 44 opls_140 3 PEPP H01 44 0.1207 1.008 + 45 opls_140 3 PEPP H02 45 0.1245 1.008 + 46 opls_140 3 PEPP H03 46 0.1245 1.008 + 47 opls_146 3 PEPP H04 47 0.1791 1.008 + 48 opls_146 3 PEPP H05 48 0.1559 1.008 + 49 opls_146 3 PEPP H06 49 0.1562 1.008 + 50 opls_146 3 PEPP H07 50 0.1766 1.008 + 51 opls_140 3 PEPP H08 51 0.1083 1.008 + 52 opls_140 3 PEPP H09 52 0.1083 1.008 + 53 opls_179 4 PEPP O01 53 -0.3532 15.999 + 54 opls_135 4 PEPP C02 54 0.0851 12.011 + 55 opls_135 4 PEPP C03 55 0.0893 12.011 + 56 opls_003 4 PEPP N04 56 -0.8751 14.007 + 57 opls_145 4 PEPP C05 57 0.6318 12.011 + 58 opls_002 4 PEPP O06 58 -0.3655 15.999 + 59 opls_145 4 PEPP C07 59 -0.1524 12.011 + 60 opls_145 4 PEPP C08 60 -0.0667 12.011 + 61 opls_145 4 PEPP C09 61 -0.1347 12.011 + 62 opls_145 4 PEPP C10 62 -0.1369 12.011 + 63 opls_145 4 PEPP C11 63 -0.0698 12.011 + 64 opls_145 4 PEPP C12 64 -0.1479 12.011 + 65 opls_145 4 PEPP C13 65 0.6309 12.011 + 66 opls_002 4 PEPP O14 66 -0.3864 15.999 + 67 opls_135 4 PEPP C15 67 -0.0026 12.011 + 68 opls_140 4 PEPP H01 68 0.1207 1.008 + 69 opls_140 4 PEPP H02 69 0.1245 1.008 + 70 opls_140 4 PEPP H03 70 0.1245 1.008 + 71 opls_146 4 PEPP H04 71 0.1791 1.008 + 72 opls_146 4 PEPP H05 72 0.1559 1.008 + 73 opls_146 4 PEPP H06 73 0.1562 1.008 + 74 opls_146 4 PEPP H07 74 0.1766 1.008 + 75 opls_140 4 PEPP H08 75 0.1083 1.008 + 76 opls_140 4 PEPP H09 76 0.1083 1.008 + 77 opls_179 5 PEPP O01 77 -0.3532 15.999 + 78 opls_135 5 PEPP C02 78 0.0851 12.011 + 79 opls_135 5 PEPP C03 79 0.0893 12.011 + 80 opls_003 5 PEPP N04 80 -0.8751 14.007 + 81 opls_145 5 PEPP C05 81 0.6318 12.011 + 82 opls_002 5 PEPP O06 82 -0.3655 15.999 + 83 opls_145 5 PEPP C07 83 -0.1524 12.011 + 84 opls_145 5 PEPP C08 84 -0.0667 12.011 + 85 opls_145 5 PEPP C09 85 -0.1347 12.011 + 86 opls_145 5 PEPP C10 86 -0.1369 12.011 + 87 opls_145 5 PEPP C11 87 -0.0698 12.011 + 88 opls_145 5 PEPP C12 88 -0.1479 12.011 + 89 opls_145 5 PEPP C13 89 0.6309 12.011 + 90 opls_002 5 PEPP O14 90 -0.3864 15.999 + 91 opls_135 5 PEPP C15 91 -0.0026 12.011 + 92 opls_140 5 PEPP H01 92 0.1207 1.008 + 93 opls_140 5 PEPP H02 93 0.1245 1.008 + 94 opls_140 5 PEPP H03 94 0.1245 1.008 + 95 opls_146 5 PEPP H04 95 0.1791 1.008 + 96 opls_146 5 PEPP H05 96 0.1559 1.008 + 97 opls_146 5 PEPP H06 97 0.1562 1.008 + 98 opls_146 5 PEPP H07 98 0.1766 1.008 + 99 opls_140 5 PEPP H08 99 0.1083 1.008 +100 opls_140 5 PEPP H09 100 0.1083 1.008 +101 opls_179 6 PEPP O01 101 -0.3532 15.999 +102 opls_135 6 PEPP C02 102 0.0851 12.011 +103 opls_135 6 PEPP C03 103 0.0893 12.011 +104 opls_003 6 PEPP N04 104 -0.8751 14.007 +105 opls_145 6 PEPP C05 105 0.6318 12.011 +106 opls_002 6 PEPP O06 106 -0.3655 15.999 +107 opls_145 6 PEPP C07 107 -0.1524 12.011 +108 opls_145 6 PEPP C08 108 -0.0667 12.011 +109 opls_145 6 PEPP C09 109 -0.1347 12.011 +110 opls_145 6 PEPP C10 110 -0.1369 12.011 +111 opls_145 6 PEPP C11 111 -0.0698 12.011 +112 opls_145 6 PEPP C12 112 -0.1479 12.011 +113 opls_145 6 PEPP C13 113 0.6309 12.011 +114 opls_002 6 PEPP O14 114 -0.3864 15.999 +115 opls_135 6 PEPP C15 115 -0.0026 12.011 +116 opls_140 6 PEPP H01 116 0.1207 1.008 +117 opls_140 6 PEPP H02 117 0.1245 1.008 +118 opls_140 6 PEPP H03 118 0.1245 1.008 +119 opls_146 6 PEPP H04 119 0.1791 1.008 +120 opls_146 6 PEPP H05 120 0.1559 1.008 +121 opls_146 6 PEPP H06 121 0.1562 1.008 +122 opls_146 6 PEPP H07 122 0.1766 1.008 +123 opls_140 6 PEPP H08 123 0.1083 1.008 +124 opls_140 6 PEPP H09 124 0.1083 1.008 +125 opls_179 7 PEPP O01 125 -0.3532 15.999 +126 opls_135 7 PEPP C02 126 0.0851 12.011 +127 opls_135 7 PEPP C03 127 0.0893 12.011 +128 opls_003 7 PEPP N04 128 -0.8751 14.007 +129 opls_145 7 PEPP C05 129 0.6318 12.011 +130 opls_002 7 PEPP O06 130 -0.3655 15.999 +131 opls_145 7 PEPP C07 131 -0.1524 12.011 +132 opls_145 7 PEPP C08 132 -0.0667 12.011 +133 opls_145 7 PEPP C09 133 -0.1347 12.011 +134 opls_145 7 PEPP C10 134 -0.1369 12.011 +135 opls_145 7 PEPP C11 135 -0.0698 12.011 +136 opls_145 7 PEPP C12 136 -0.1479 12.011 +137 opls_145 7 PEPP C13 137 0.6309 12.011 +138 opls_002 7 PEPP O14 138 -0.3864 15.999 +139 opls_135 7 PEPP C15 139 -0.0026 12.011 +140 opls_140 7 PEPP H01 140 0.1207 1.008 +141 opls_140 7 PEPP H02 141 0.1245 1.008 +142 opls_140 7 PEPP H03 142 0.1245 1.008 +143 opls_146 7 PEPP H04 143 0.1791 1.008 +144 opls_146 7 PEPP H05 144 0.1559 1.008 +145 opls_146 7 PEPP H06 145 0.1562 1.008 +146 opls_146 7 PEPP H07 146 0.1766 1.008 +147 opls_140 7 PEPP H08 147 0.1083 1.008 +148 opls_140 7 PEPP H09 148 0.1083 1.008 +149 opls_179 8 PEPP O01 149 -0.3532 15.999 +150 opls_135 8 PEPP C02 150 0.0851 12.011 +151 opls_135 8 PEPP C03 151 0.0893 12.011 +152 opls_003 8 PEPP N04 152 -0.8751 14.007 +153 opls_145 8 PEPP C05 153 0.6318 12.011 +154 opls_002 8 PEPP O06 154 -0.3655 15.999 +155 opls_145 8 PEPP C07 155 -0.1524 12.011 +156 opls_145 8 PEPP C08 156 -0.0667 12.011 +157 opls_145 8 PEPP C09 157 -0.1347 12.011 +158 opls_145 8 PEPP C10 158 -0.1369 12.011 +159 opls_145 8 PEPP C11 159 -0.0698 12.011 +160 opls_145 8 PEPP C12 160 -0.1479 12.011 +161 opls_145 8 PEPP C13 161 0.6309 12.011 +162 opls_002 8 PEPP O14 162 -0.3864 15.999 +163 opls_135 8 PEPP C15 163 -0.0026 12.011 +164 opls_140 8 PEPP H01 164 0.1207 1.008 +165 opls_140 8 PEPP H02 165 0.1245 1.008 +166 opls_140 8 PEPP H03 166 0.1245 1.008 +167 opls_146 8 PEPP H04 167 0.1791 1.008 +168 opls_146 8 PEPP H05 168 0.1559 1.008 +169 opls_146 8 PEPP H06 169 0.1562 1.008 +170 opls_146 8 PEPP H07 170 0.1766 1.008 +171 opls_140 8 PEPP H08 171 0.1083 1.008 +172 opls_140 8 PEPP H09 172 0.1083 1.008 +173 opls_179 9 PEPP O01 173 -0.3532 15.999 +174 opls_135 9 PEPP C02 174 0.0851 12.011 +175 opls_135 9 PEPP C03 175 0.0893 12.011 +176 opls_003 9 PEPP N04 176 -0.8751 14.007 +177 opls_145 9 PEPP C05 177 0.6318 12.011 +178 opls_002 9 PEPP O06 178 -0.3655 15.999 +179 opls_145 9 PEPP C07 179 -0.1524 12.011 +180 opls_145 9 PEPP C08 180 -0.0667 12.011 +181 opls_145 9 PEPP C09 181 -0.1347 12.011 +182 opls_145 9 PEPP C10 182 -0.1369 12.011 +183 opls_145 9 PEPP C11 183 -0.0698 12.011 +184 opls_145 9 PEPP C12 184 -0.1479 12.011 +185 opls_145 9 PEPP C13 185 0.6309 12.011 +186 opls_002 9 PEPP O14 186 -0.3864 15.999 +187 opls_135 9 PEPP C15 187 -0.0026 12.011 +188 opls_140 9 PEPP H01 188 0.1207 1.008 +189 opls_140 9 PEPP H02 189 0.1245 1.008 +190 opls_140 9 PEPP H03 190 0.1245 1.008 +191 opls_146 9 PEPP H04 191 0.1791 1.008 +192 opls_146 9 PEPP H05 192 0.1559 1.008 +193 opls_146 9 PEPP H06 193 0.1562 1.008 +194 opls_146 9 PEPP H07 194 0.1766 1.008 +195 opls_140 9 PEPP H08 195 0.1083 1.008 +196 opls_140 9 PEPP H09 196 0.1083 1.008 +197 opls_179 10 PEPP O01 197 -0.3532 15.999 +198 opls_135 10 PEPP C02 198 0.0851 12.011 +199 opls_135 10 PEPP C03 199 0.0893 12.011 +200 opls_003 10 PEPP N04 200 -0.8751 14.007 +201 opls_145 10 PEPP C05 201 0.6318 12.011 +202 opls_002 10 PEPP O06 202 -0.3655 15.999 +203 opls_145 10 PEPP C07 203 -0.1524 12.011 +204 opls_145 10 PEPP C08 204 -0.0667 12.011 +205 opls_145 10 PEPP C09 205 -0.1347 12.011 +206 opls_145 10 PEPP C10 206 -0.1369 12.011 +207 opls_145 10 PEPP C11 207 -0.0698 12.011 +208 opls_145 10 PEPP C12 208 -0.1479 12.011 +209 opls_145 10 PEPP C13 209 0.6309 12.011 +210 opls_002 10 PEPP O14 210 -0.3864 15.999 +211 opls_135 10 PEPP C15 211 -0.0026 12.011 +212 opls_140 10 PEPP H01 212 0.1207 1.008 +213 opls_140 10 PEPP H02 213 0.1245 1.008 +214 opls_140 10 PEPP H03 214 0.1245 1.008 +215 opls_146 10 PEPP H04 215 0.1791 1.008 +216 opls_146 10 PEPP H05 216 0.1559 1.008 +217 opls_146 10 PEPP H06 217 0.1562 1.008 +218 opls_146 10 PEPP H07 218 0.1766 1.008 +219 opls_140 10 PEPP H08 219 0.1083 1.008 +220 opls_140 10 PEPP H09 220 0.1083 1.008 +221 opls_179 11 PEPP O01 221 -0.3532 15.999 +222 opls_135 11 PEPP C02 222 0.0851 12.011 +223 opls_135 11 PEPP C03 223 0.0893 12.011 +224 opls_003 11 PEPP N04 224 -0.8751 14.007 +225 opls_145 11 PEPP C05 225 0.6318 12.011 +226 opls_002 11 PEPP O06 226 -0.3655 15.999 +227 opls_145 11 PEPP C07 227 -0.1524 12.011 +228 opls_145 11 PEPP C08 228 -0.0667 12.011 +229 opls_145 11 PEPP C09 229 -0.1347 12.011 +230 opls_145 11 PEPP C10 230 -0.1369 12.011 +231 opls_145 11 PEPP C11 231 -0.0698 12.011 +232 opls_145 11 PEPP C12 232 -0.1479 12.011 +233 opls_145 11 PEPP C13 233 0.6309 12.011 +234 opls_002 11 PEPP O14 234 -0.3864 15.999 +235 opls_135 11 PEPP C15 235 -0.0026 12.011 +236 opls_140 11 PEPP H01 236 0.1207 1.008 +237 opls_140 11 PEPP H02 237 0.1245 1.008 +238 opls_140 11 PEPP H03 238 0.1245 1.008 +239 opls_146 11 PEPP H04 239 0.1791 1.008 +240 opls_146 11 PEPP H05 240 0.1559 1.008 +241 opls_146 11 PEPP H06 241 0.1562 1.008 +242 opls_146 11 PEPP H07 242 0.1766 1.008 +243 opls_140 11 PEPP H08 243 0.1083 1.008 +244 opls_140 11 PEPP H09 244 0.1083 1.008 +245 opls_179 12 PEPP O01 245 -0.3532 15.999 +246 opls_135 12 PEPP C02 246 0.0851 12.011 +247 opls_135 12 PEPP C03 247 0.0893 12.011 +248 opls_003 12 PEPP N04 248 -0.8751 14.007 +249 opls_145 12 PEPP C05 249 0.6318 12.011 +250 opls_002 12 PEPP O06 250 -0.3655 15.999 +251 opls_145 12 PEPP C07 251 -0.1524 12.011 +252 opls_145 12 PEPP C08 252 -0.0667 12.011 +253 opls_145 12 PEPP C09 253 -0.1347 12.011 +254 opls_145 12 PEPP C10 254 -0.1369 12.011 +255 opls_145 12 PEPP C11 255 -0.0698 12.011 +256 opls_145 12 PEPP C12 256 -0.1479 12.011 +257 opls_145 12 PEPP C13 257 0.6309 12.011 +258 opls_002 12 PEPP O14 258 -0.3864 15.999 +259 opls_135 12 PEPP C15 259 -0.0026 12.011 +260 opls_140 12 PEPP H01 260 0.1207 1.008 +261 opls_140 12 PEPP H02 261 0.1245 1.008 +262 opls_140 12 PEPP H03 262 0.1245 1.008 +263 opls_146 12 PEPP H04 263 0.1791 1.008 +264 opls_146 12 PEPP H05 264 0.1559 1.008 +265 opls_146 12 PEPP H06 265 0.1562 1.008 +266 opls_146 12 PEPP H07 266 0.1766 1.008 +267 opls_140 12 PEPP H08 267 0.1083 1.008 +268 opls_140 12 PEPP H09 268 0.1083 1.008 +269 opls_179 13 PEPP O01 269 -0.3532 15.999 +270 opls_135 13 PEPP C02 270 0.0851 12.011 +271 opls_135 13 PEPP C03 271 0.0893 12.011 +272 opls_003 13 PEPP N04 272 -0.8751 14.007 +273 opls_145 13 PEPP C05 273 0.6318 12.011 +274 opls_002 13 PEPP O06 274 -0.3655 15.999 +275 opls_145 13 PEPP C07 275 -0.1524 12.011 +276 opls_145 13 PEPP C08 276 -0.0667 12.011 +277 opls_145 13 PEPP C09 277 -0.1347 12.011 +278 opls_145 13 PEPP C10 278 -0.1369 12.011 +279 opls_145 13 PEPP C11 279 -0.0698 12.011 +280 opls_145 13 PEPP C12 280 -0.1479 12.011 +281 opls_145 13 PEPP C13 281 0.6309 12.011 +282 opls_002 13 PEPP O14 282 -0.3864 15.999 +283 opls_135 13 PEPP C15 283 -0.0026 12.011 +284 opls_140 13 PEPP H01 284 0.1207 1.008 +285 opls_140 13 PEPP H02 285 0.1245 1.008 +286 opls_140 13 PEPP H03 286 0.1245 1.008 +287 opls_146 13 PEPP H04 287 0.1791 1.008 +288 opls_146 13 PEPP H05 288 0.1559 1.008 +289 opls_146 13 PEPP H06 289 0.1562 1.008 +290 opls_146 13 PEPP H07 290 0.1766 1.008 +291 opls_140 13 PEPP H08 291 0.1083 1.008 +292 opls_140 13 PEPP H09 292 0.1083 1.008 +293 opls_179 14 PEPP O01 293 -0.3532 15.999 +294 opls_135 14 PEPP C02 294 0.0851 12.011 +295 opls_135 14 PEPP C03 295 0.0893 12.011 +296 opls_003 14 PEPP N04 296 -0.8751 14.007 +297 opls_145 14 PEPP C05 297 0.6318 12.011 +298 opls_002 14 PEPP O06 298 -0.3655 15.999 +299 opls_145 14 PEPP C07 299 -0.1524 12.011 +300 opls_145 14 PEPP C08 300 -0.0667 12.011 +301 opls_145 14 PEPP C09 301 -0.1347 12.011 +302 opls_145 14 PEPP C10 302 -0.1369 12.011 +303 opls_145 14 PEPP C11 303 -0.0698 12.011 +304 opls_145 14 PEPP C12 304 -0.1479 12.011 +305 opls_145 14 PEPP C13 305 0.6309 12.011 +306 opls_002 14 PEPP O14 306 -0.3864 15.999 +307 opls_135 14 PEPP C15 307 -0.0026 12.011 +308 opls_140 14 PEPP H01 308 0.1207 1.008 +309 opls_140 14 PEPP H02 309 0.1245 1.008 +310 opls_140 14 PEPP H03 310 0.1245 1.008 +311 opls_146 14 PEPP H04 311 0.1791 1.008 +312 opls_146 14 PEPP H05 312 0.1559 1.008 +313 opls_146 14 PEPP H06 313 0.1562 1.008 +314 opls_146 14 PEPP H07 314 0.1766 1.008 +315 opls_140 14 PEPP H08 315 0.1083 1.008 +316 opls_140 14 PEPP H09 316 0.1083 1.008 +317 opls_179 15 PEPP O01 317 -0.3532 15.999 +318 opls_135 15 PEPP C02 318 0.0851 12.011 +319 opls_135 15 PEPP C03 319 0.0893 12.011 +320 opls_003 15 PEPP N04 320 -0.8751 14.007 +321 opls_145 15 PEPP C05 321 0.6318 12.011 +322 opls_002 15 PEPP O06 322 -0.3655 15.999 +323 opls_145 15 PEPP C07 323 -0.1524 12.011 +324 opls_145 15 PEPP C08 324 -0.0667 12.011 +325 opls_145 15 PEPP C09 325 -0.1347 12.011 +326 opls_145 15 PEPP C10 326 -0.1369 12.011 +327 opls_145 15 PEPP C11 327 -0.0698 12.011 +328 opls_145 15 PEPP C12 328 -0.1479 12.011 +329 opls_145 15 PEPP C13 329 0.6309 12.011 +330 opls_002 15 PEPP O14 330 -0.3864 15.999 +331 opls_135 15 PEPP C15 331 -0.0026 12.011 +332 opls_140 15 PEPP H01 332 0.1207 1.008 +333 opls_140 15 PEPP H02 333 0.1245 1.008 +334 opls_140 15 PEPP H03 334 0.1245 1.008 +335 opls_146 15 PEPP H04 335 0.1791 1.008 +336 opls_146 15 PEPP H05 336 0.1559 1.008 +337 opls_146 15 PEPP H06 337 0.1562 1.008 +338 opls_146 15 PEPP H07 338 0.1766 1.008 +339 opls_140 15 PEPP H08 339 0.1083 1.008 +340 opls_140 15 PEPP H09 340 0.1083 1.008 +341 opls_179 16 PEPP O01 341 -0.3532 15.999 +342 opls_135 16 PEPP C02 342 0.0851 12.011 +343 opls_135 16 PEPP C03 343 0.0893 12.011 +344 opls_003 16 PEPP N04 344 -0.8751 14.007 +345 opls_145 16 PEPP C05 345 0.6318 12.011 +346 opls_002 16 PEPP O06 346 -0.3655 15.999 +347 opls_145 16 PEPP C07 347 -0.1524 12.011 +348 opls_145 16 PEPP C08 348 -0.0667 12.011 +349 opls_145 16 PEPP C09 349 -0.1347 12.011 +350 opls_145 16 PEPP C10 350 -0.1369 12.011 +351 opls_145 16 PEPP C11 351 -0.0698 12.011 +352 opls_145 16 PEPP C12 352 -0.1479 12.011 +353 opls_145 16 PEPP C13 353 0.6309 12.011 +354 opls_002 16 PEPP O14 354 -0.3864 15.999 +355 opls_135 16 PEPP C15 355 -0.0026 12.011 +356 opls_140 16 PEPP H01 356 0.1207 1.008 +357 opls_140 16 PEPP H02 357 0.1245 1.008 +358 opls_140 16 PEPP H03 358 0.1245 1.008 +359 opls_146 16 PEPP H04 359 0.1791 1.008 +360 opls_146 16 PEPP H05 360 0.1559 1.008 +361 opls_146 16 PEPP H06 361 0.1562 1.008 +362 opls_146 16 PEPP H07 362 0.1766 1.008 +363 opls_140 16 PEPP H08 363 0.1083 1.008 +364 opls_140 16 PEPP H09 364 0.1083 1.008 +365 opls_179 17 PEPP O01 365 -0.3532 15.999 +366 opls_135 17 PEPP C02 366 0.0851 12.011 +367 opls_135 17 PEPP C03 367 0.0893 12.011 +368 opls_003 17 PEPP N04 368 -0.8751 14.007 +369 opls_145 17 PEPP C05 369 0.6318 12.011 +370 opls_002 17 PEPP O06 370 -0.3655 15.999 +371 opls_145 17 PEPP C07 371 -0.1524 12.011 +372 opls_145 17 PEPP C08 372 -0.0667 12.011 +373 opls_145 17 PEPP C09 373 -0.1347 12.011 +374 opls_145 17 PEPP C10 374 -0.1369 12.011 +375 opls_145 17 PEPP C11 375 -0.0698 12.011 +376 opls_145 17 PEPP C12 376 -0.1479 12.011 +377 opls_145 17 PEPP C13 377 0.6309 12.011 +378 opls_002 17 PEPP O14 378 -0.3864 15.999 +379 opls_135 17 PEPP C15 379 -0.0026 12.011 +380 opls_140 17 PEPP H01 380 0.1207 1.008 +381 opls_140 17 PEPP H02 381 0.1245 1.008 +382 opls_140 17 PEPP H03 382 0.1245 1.008 +383 opls_146 17 PEPP H04 383 0.1791 1.008 +384 opls_146 17 PEPP H05 384 0.1559 1.008 +385 opls_146 17 PEPP H06 385 0.1562 1.008 +386 opls_146 17 PEPP H07 386 0.1766 1.008 +387 opls_140 17 PEPP H08 387 0.1083 1.008 +388 opls_140 17 PEPP H09 388 0.1083 1.008 +389 opls_179 18 PEPP O01 389 -0.3532 15.999 +390 opls_135 18 PEPP C02 390 0.0851 12.011 +391 opls_135 18 PEPP C03 391 0.0893 12.011 +392 opls_003 18 PEPP N04 392 -0.8751 14.007 +393 opls_145 18 PEPP C05 393 0.6318 12.011 +394 opls_002 18 PEPP O06 394 -0.3655 15.999 +395 opls_145 18 PEPP C07 395 -0.1524 12.011 +396 opls_145 18 PEPP C08 396 -0.0667 12.011 +397 opls_145 18 PEPP C09 397 -0.1347 12.011 +398 opls_145 18 PEPP C10 398 -0.1369 12.011 +399 opls_145 18 PEPP C11 399 -0.0698 12.011 +400 opls_145 18 PEPP C12 400 -0.1479 12.011 +401 opls_145 18 PEPP C13 401 0.6309 12.011 +402 opls_002 18 PEPP O14 402 -0.3864 15.999 +403 opls_135 18 PEPP C15 403 -0.0026 12.011 +404 opls_140 18 PEPP H01 404 0.1207 1.008 +405 opls_140 18 PEPP H02 405 0.1245 1.008 +406 opls_140 18 PEPP H03 406 0.1245 1.008 +407 opls_146 18 PEPP H04 407 0.1791 1.008 +408 opls_146 18 PEPP H05 408 0.1559 1.008 +409 opls_146 18 PEPP H06 409 0.1562 1.008 +410 opls_146 18 PEPP H07 410 0.1766 1.008 +411 opls_140 18 PEPP H08 411 0.1083 1.008 +412 opls_140 18 PEPP H09 412 0.1083 1.008 +413 opls_179 19 PEPP O01 413 -0.3532 15.999 +414 opls_135 19 PEPP C02 414 0.0851 12.011 +415 opls_135 19 PEPP C03 415 0.0893 12.011 +416 opls_003 19 PEPP N04 416 -0.8751 14.007 +417 opls_145 19 PEPP C05 417 0.6318 12.011 +418 opls_002 19 PEPP O06 418 -0.3655 15.999 +419 opls_145 19 PEPP C07 419 -0.1524 12.011 +420 opls_145 19 PEPP C08 420 -0.0667 12.011 +421 opls_145 19 PEPP C09 421 -0.1347 12.011 +422 opls_145 19 PEPP C10 422 -0.1369 12.011 +423 opls_145 19 PEPP C11 423 -0.0698 12.011 +424 opls_145 19 PEPP C12 424 -0.1479 12.011 +425 opls_145 19 PEPP C13 425 0.6309 12.011 +426 opls_002 19 PEPP O14 426 -0.3864 15.999 +427 opls_135 19 PEPP C15 427 -0.0026 12.011 +428 opls_140 19 PEPP H01 428 0.1207 1.008 +429 opls_140 19 PEPP H02 429 0.1245 1.008 +430 opls_140 19 PEPP H03 430 0.1245 1.008 +431 opls_146 19 PEPP H04 431 0.1791 1.008 +432 opls_146 19 PEPP H05 432 0.1559 1.008 +433 opls_146 19 PEPP H06 433 0.1562 1.008 +434 opls_146 19 PEPP H07 434 0.1766 1.008 +435 opls_140 19 PEPP H08 435 0.1083 1.008 +436 opls_140 19 PEPP H09 436 0.1083 1.008 +437 opls_179 20 PEPP O01 437 -0.3532 15.999 +438 opls_135 20 PEPP C02 438 0.0851 12.011 +439 opls_135 20 PEPP C03 439 0.0893 12.011 +440 opls_003 20 PEPP N04 440 -0.8751 14.007 +441 opls_145 20 PEPP C05 441 0.6318 12.011 +442 opls_002 20 PEPP O06 442 -0.3655 15.999 +443 opls_145 20 PEPP C07 443 -0.1524 12.011 +444 opls_145 20 PEPP C08 444 -0.0667 12.011 +445 opls_145 20 PEPP C09 445 -0.1347 12.011 +446 opls_145 20 PEPP C10 446 -0.1369 12.011 +447 opls_145 20 PEPP C11 447 -0.0698 12.011 +448 opls_145 20 PEPP C12 448 -0.1479 12.011 +449 opls_145 20 PEPP C13 449 0.6309 12.011 +450 opls_002 20 PEPP O14 450 -0.3864 15.999 +451 opls_135 20 PEPP C15 451 -0.0026 12.011 +452 opls_140 20 PEPP H01 452 0.1207 1.008 +453 opls_140 20 PEPP H02 453 0.1245 1.008 +454 opls_140 20 PEPP H03 454 0.1245 1.008 +455 opls_146 20 PEPP H04 455 0.1791 1.008 +456 opls_146 20 PEPP H05 456 0.1559 1.008 +457 opls_146 20 PEPP H06 457 0.1562 1.008 +458 opls_146 20 PEPP H07 458 0.1766 1.008 +459 opls_140 20 PEPP H08 459 0.1083 1.008 +460 opls_140 20 PEPP H09 460 0.1083 1.008 +461 opls_179 21 PEPP O01 461 -0.3532 15.999 +462 opls_135 21 PEPP C02 462 0.0851 12.011 +463 opls_135 21 PEPP C03 463 0.0893 12.011 +464 opls_003 21 PEPP N04 464 -0.8751 14.007 +465 opls_145 21 PEPP C05 465 0.6318 12.011 +466 opls_002 21 PEPP O06 466 -0.3655 15.999 +467 opls_145 21 PEPP C07 467 -0.1524 12.011 +468 opls_145 21 PEPP C08 468 -0.0667 12.011 +469 opls_145 21 PEPP C09 469 -0.1347 12.011 +470 opls_145 21 PEPP C10 470 -0.1369 12.011 +471 opls_145 21 PEPP C11 471 -0.0698 12.011 +472 opls_145 21 PEPP C12 472 -0.1479 12.011 +473 opls_145 21 PEPP C13 473 0.6309 12.011 +474 opls_002 21 PEPP O14 474 -0.3864 15.999 +475 opls_135 21 PEPP C15 475 -0.0026 12.011 +476 opls_140 21 PEPP H01 476 0.1207 1.008 +477 opls_140 21 PEPP H02 477 0.1245 1.008 +478 opls_140 21 PEPP H03 478 0.1245 1.008 +479 opls_146 21 PEPP H04 479 0.1791 1.008 +480 opls_146 21 PEPP H05 480 0.1559 1.008 +481 opls_146 21 PEPP H06 481 0.1562 1.008 +482 opls_146 21 PEPP H07 482 0.1766 1.008 +483 opls_140 21 PEPP H08 483 0.1083 1.008 +484 opls_140 21 PEPP H09 484 0.1083 1.008 +485 opls_179 22 PEPP O01 485 -0.3532 15.999 +486 opls_135 22 PEPP C02 486 0.0851 12.011 +487 opls_135 22 PEPP C03 487 0.0893 12.011 +488 opls_003 22 PEPP N04 488 -0.8751 14.007 +489 opls_145 22 PEPP C05 489 0.6318 12.011 +490 opls_002 22 PEPP O06 490 -0.3655 15.999 +491 opls_145 22 PEPP C07 491 -0.1524 12.011 +492 opls_145 22 PEPP C08 492 -0.0667 12.011 +493 opls_145 22 PEPP C09 493 -0.1347 12.011 +494 opls_145 22 PEPP C10 494 -0.1369 12.011 +495 opls_145 22 PEPP C11 495 -0.0698 12.011 +496 opls_145 22 PEPP C12 496 -0.1479 12.011 +497 opls_145 22 PEPP C13 497 0.6309 12.011 +498 opls_002 22 PEPP O14 498 -0.3864 15.999 +499 opls_135 22 PEPP C15 499 -0.0026 12.011 +500 opls_140 22 PEPP H01 500 0.1207 1.008 +501 opls_140 22 PEPP H02 501 0.1245 1.008 +502 opls_140 22 PEPP H03 502 0.1245 1.008 +503 opls_146 22 PEPP H04 503 0.1791 1.008 +504 opls_146 22 PEPP H05 504 0.1559 1.008 +505 opls_146 22 PEPP H06 505 0.1562 1.008 +506 opls_146 22 PEPP H07 506 0.1766 1.008 +507 opls_140 22 PEPP H08 507 0.1083 1.008 +508 opls_140 22 PEPP H09 508 0.1083 1.008 +509 opls_179 23 PEPP O01 509 -0.3532 15.999 +510 opls_135 23 PEPP C02 510 0.0851 12.011 +511 opls_135 23 PEPP C03 511 0.0893 12.011 +512 opls_003 23 PEPP N04 512 -0.8751 14.007 +513 opls_145 23 PEPP C05 513 0.6318 12.011 +514 opls_002 23 PEPP O06 514 -0.3655 15.999 +515 opls_145 23 PEPP C07 515 -0.1524 12.011 +516 opls_145 23 PEPP C08 516 -0.0667 12.011 +517 opls_145 23 PEPP C09 517 -0.1347 12.011 +518 opls_145 23 PEPP C10 518 -0.1369 12.011 +519 opls_145 23 PEPP C11 519 -0.0698 12.011 +520 opls_145 23 PEPP C12 520 -0.1479 12.011 +521 opls_145 23 PEPP C13 521 0.6309 12.011 +522 opls_002 23 PEPP O14 522 -0.3864 15.999 +523 opls_135 23 PEPP C15 523 -0.0026 12.011 +524 opls_140 23 PEPP H01 524 0.1207 1.008 +525 opls_140 23 PEPP H02 525 0.1245 1.008 +526 opls_140 23 PEPP H03 526 0.1245 1.008 +527 opls_146 23 PEPP H04 527 0.1791 1.008 +528 opls_146 23 PEPP H05 528 0.1559 1.008 +529 opls_146 23 PEPP H06 529 0.1562 1.008 +530 opls_146 23 PEPP H07 530 0.1766 1.008 +531 opls_140 23 PEPP H08 531 0.1083 1.008 +532 opls_140 23 PEPP H09 532 0.1083 1.008 +533 opls_179 24 PEPP O01 533 -0.3532 15.999 +534 opls_135 24 PEPP C02 534 0.0851 12.011 +535 opls_135 24 PEPP C03 535 0.0893 12.011 +536 opls_003 24 PEPP N04 536 -0.8751 14.007 +537 opls_145 24 PEPP C05 537 0.6318 12.011 +538 opls_002 24 PEPP O06 538 -0.3655 15.999 +539 opls_145 24 PEPP C07 539 -0.1524 12.011 +540 opls_145 24 PEPP C08 540 -0.0667 12.011 +541 opls_145 24 PEPP C09 541 -0.1347 12.011 +542 opls_145 24 PEPP C10 542 -0.1369 12.011 +543 opls_145 24 PEPP C11 543 -0.0698 12.011 +544 opls_145 24 PEPP C12 544 -0.1479 12.011 +545 opls_145 24 PEPP C13 545 0.6309 12.011 +546 opls_002 24 PEPP O14 546 -0.3864 15.999 +547 opls_135 24 PEPP C15 547 -0.0026 12.011 +548 opls_140 24 PEPP H01 548 0.1207 1.008 +549 opls_140 24 PEPP H02 549 0.1245 1.008 +550 opls_140 24 PEPP H03 550 0.1245 1.008 +551 opls_146 24 PEPP H04 551 0.1791 1.008 +552 opls_146 24 PEPP H05 552 0.1559 1.008 +553 opls_146 24 PEPP H06 553 0.1562 1.008 +554 opls_146 24 PEPP H07 554 0.1766 1.008 +555 opls_140 24 PEPP H08 555 0.1083 1.008 +556 opls_140 24 PEPP H09 556 0.1083 1.008 +557 opls_179 25 PEPP O01 557 -0.3532 15.999 +558 opls_135 25 PEPP C02 558 0.0851 12.011 +559 opls_135 25 PEPP C03 559 0.0893 12.011 +560 opls_003 25 PEPP N04 560 -0.8751 14.007 +561 opls_145 25 PEPP C05 561 0.6318 12.011 +562 opls_002 25 PEPP O06 562 -0.3655 15.999 +563 opls_145 25 PEPP C07 563 -0.1524 12.011 +564 opls_145 25 PEPP C08 564 -0.0667 12.011 +565 opls_145 25 PEPP C09 565 -0.1347 12.011 +566 opls_145 25 PEPP C10 566 -0.1369 12.011 +567 opls_145 25 PEPP C11 567 -0.0698 12.011 +568 opls_145 25 PEPP C12 568 -0.1479 12.011 +569 opls_145 25 PEPP C13 569 0.6309 12.011 +570 opls_002 25 PEPP O14 570 -0.3864 15.999 +571 opls_135 25 PEPP C15 571 -0.0026 12.011 +572 opls_140 25 PEPP H01 572 0.1207 1.008 +573 opls_140 25 PEPP H02 573 0.1245 1.008 +574 opls_140 25 PEPP H03 574 0.1245 1.008 +575 opls_146 25 PEPP H04 575 0.1791 1.008 +576 opls_146 25 PEPP H05 576 0.1559 1.008 +577 opls_146 25 PEPP H06 577 0.1562 1.008 +578 opls_146 25 PEPP H07 578 0.1766 1.008 +579 opls_140 25 PEPP H08 579 0.1083 1.008 +580 opls_140 25 PEPP H09 580 0.1083 1.008 +581 opls_179 26 PEPP O01 581 -0.3532 15.999 +582 opls_135 26 PEPP C02 582 0.0851 12.011 +583 opls_135 26 PEPP C03 583 0.0893 12.011 +584 opls_003 26 PEPP N04 584 -0.8751 14.007 +585 opls_145 26 PEPP C05 585 0.6318 12.011 +586 opls_002 26 PEPP O06 586 -0.3655 15.999 +587 opls_145 26 PEPP C07 587 -0.1524 12.011 +588 opls_145 26 PEPP C08 588 -0.0667 12.011 +589 opls_145 26 PEPP C09 589 -0.1347 12.011 +590 opls_145 26 PEPP C10 590 -0.1369 12.011 +591 opls_145 26 PEPP C11 591 -0.0698 12.011 +592 opls_145 26 PEPP C12 592 -0.1479 12.011 +593 opls_145 26 PEPP C13 593 0.6309 12.011 +594 opls_002 26 PEPP O14 594 -0.3864 15.999 +595 opls_135 26 PEPP C15 595 -0.0026 12.011 +596 opls_140 26 PEPP H01 596 0.1207 1.008 +597 opls_140 26 PEPP H02 597 0.1245 1.008 +598 opls_140 26 PEPP H03 598 0.1245 1.008 +599 opls_146 26 PEPP H04 599 0.1791 1.008 +600 opls_146 26 PEPP H05 600 0.1559 1.008 +601 opls_146 26 PEPP H06 601 0.1562 1.008 +602 opls_146 26 PEPP H07 602 0.1766 1.008 +603 opls_140 26 PEPP H08 603 0.1083 1.008 +604 opls_140 26 PEPP H09 604 0.1083 1.008 +605 opls_179 27 PEPP O01 605 -0.3532 15.999 +606 opls_135 27 PEPP C02 606 0.0851 12.011 +607 opls_135 27 PEPP C03 607 0.0893 12.011 +608 opls_003 27 PEPP N04 608 -0.8751 14.007 +609 opls_145 27 PEPP C05 609 0.6318 12.011 +610 opls_002 27 PEPP O06 610 -0.3655 15.999 +611 opls_145 27 PEPP C07 611 -0.1524 12.011 +612 opls_145 27 PEPP C08 612 -0.0667 12.011 +613 opls_145 27 PEPP C09 613 -0.1347 12.011 +614 opls_145 27 PEPP C10 614 -0.1369 12.011 +615 opls_145 27 PEPP C11 615 -0.0698 12.011 +616 opls_145 27 PEPP C12 616 -0.1479 12.011 +617 opls_145 27 PEPP C13 617 0.6309 12.011 +618 opls_002 27 PEPP O14 618 -0.3864 15.999 +619 opls_135 27 PEPP C15 619 -0.0026 12.011 +620 opls_140 27 PEPP H01 620 0.1207 1.008 +621 opls_140 27 PEPP H02 621 0.1245 1.008 +622 opls_140 27 PEPP H03 622 0.1245 1.008 +623 opls_146 27 PEPP H04 623 0.1791 1.008 +624 opls_146 27 PEPP H05 624 0.1559 1.008 +625 opls_146 27 PEPP H06 625 0.1562 1.008 +626 opls_146 27 PEPP H07 626 0.1766 1.008 +627 opls_140 27 PEPP H08 627 0.1083 1.008 +628 opls_140 27 PEPP H09 628 0.1083 1.008 +629 opls_179 28 PEPP O01 629 -0.3532 15.999 +630 opls_135 28 PEPP C02 630 0.0851 12.011 +631 opls_135 28 PEPP C03 631 0.0893 12.011 +632 opls_003 28 PEPP N04 632 -0.8751 14.007 +633 opls_145 28 PEPP C05 633 0.6318 12.011 +634 opls_002 28 PEPP O06 634 -0.3655 15.999 +635 opls_145 28 PEPP C07 635 -0.1524 12.011 +636 opls_145 28 PEPP C08 636 -0.0667 12.011 +637 opls_145 28 PEPP C09 637 -0.1347 12.011 +638 opls_145 28 PEPP C10 638 -0.1369 12.011 +639 opls_145 28 PEPP C11 639 -0.0698 12.011 +640 opls_145 28 PEPP C12 640 -0.1479 12.011 +641 opls_145 28 PEPP C13 641 0.6309 12.011 +642 opls_002 28 PEPP O14 642 -0.3864 15.999 +643 opls_135 28 PEPP C15 643 -0.0026 12.011 +644 opls_140 28 PEPP H01 644 0.1207 1.008 +645 opls_140 28 PEPP H02 645 0.1245 1.008 +646 opls_140 28 PEPP H03 646 0.1245 1.008 +647 opls_146 28 PEPP H04 647 0.1791 1.008 +648 opls_146 28 PEPP H05 648 0.1559 1.008 +649 opls_146 28 PEPP H06 649 0.1562 1.008 +650 opls_146 28 PEPP H07 650 0.1766 1.008 +651 opls_140 28 PEPP H08 651 0.1083 1.008 +652 opls_140 28 PEPP H09 652 0.1083 1.008 +653 opls_179 29 PEPP O01 653 -0.3532 15.999 +654 opls_135 29 PEPP C02 654 0.0851 12.011 +655 opls_135 29 PEPP C03 655 0.0893 12.011 +656 opls_003 29 PEPP N04 656 -0.8751 14.007 +657 opls_145 29 PEPP C05 657 0.6318 12.011 +658 opls_002 29 PEPP O06 658 -0.3655 15.999 +659 opls_145 29 PEPP C07 659 -0.1524 12.011 +660 opls_145 29 PEPP C08 660 -0.0667 12.011 +661 opls_145 29 PEPP C09 661 -0.1347 12.011 +662 opls_145 29 PEPP C10 662 -0.1369 12.011 +663 opls_145 29 PEPP C11 663 -0.0698 12.011 +664 opls_145 29 PEPP C12 664 -0.1479 12.011 +665 opls_145 29 PEPP C13 665 0.6309 12.011 +666 opls_002 29 PEPP O14 666 -0.3864 15.999 +667 opls_135 29 PEPP C15 667 -0.0026 12.011 +668 opls_140 29 PEPP H01 668 0.1207 1.008 +669 opls_140 29 PEPP H02 669 0.1245 1.008 +670 opls_140 29 PEPP H03 670 0.1245 1.008 +671 opls_146 29 PEPP H04 671 0.1791 1.008 +672 opls_146 29 PEPP H05 672 0.1559 1.008 +673 opls_146 29 PEPP H06 673 0.1562 1.008 +674 opls_146 29 PEPP H07 674 0.1766 1.008 +675 opls_140 29 PEPP H08 675 0.1083 1.008 +676 opls_140 29 PEPP H09 676 0.1083 1.008 +677 opls_179 30 PEPP O01 677 -0.3532 15.999 +678 opls_135 30 PEPP C02 678 0.0851 12.011 +679 opls_135 30 PEPP C03 679 0.0893 12.011 +680 opls_003 30 PEPP N04 680 -0.8751 14.007 +681 opls_145 30 PEPP C05 681 0.6318 12.011 +682 opls_002 30 PEPP O06 682 -0.3655 15.999 +683 opls_145 30 PEPP C07 683 -0.1524 12.011 +684 opls_145 30 PEPP C08 684 -0.0667 12.011 +685 opls_145 30 PEPP C09 685 -0.1347 12.011 +686 opls_145 30 PEPP C10 686 -0.1369 12.011 +687 opls_145 30 PEPP C11 687 -0.0698 12.011 +688 opls_145 30 PEPP C12 688 -0.1479 12.011 +689 opls_145 30 PEPP C13 689 0.6309 12.011 +690 opls_002 30 PEPP O14 690 -0.3864 15.999 +691 opls_135 30 PEPP C15 691 -0.0026 12.011 +692 opls_140 30 PEPP H01 692 0.1207 1.008 +693 opls_140 30 PEPP H02 693 0.1245 1.008 +694 opls_140 30 PEPP H03 694 0.1245 1.008 +695 opls_146 30 PEPP H04 695 0.1791 1.008 +696 opls_146 30 PEPP H05 696 0.1559 1.008 +697 opls_146 30 PEPP H06 697 0.1562 1.008 +698 opls_146 30 PEPP H07 698 0.1766 1.008 +699 opls_140 30 PEPP H08 699 0.1083 1.008 +700 opls_140 30 PEPP H09 700 0.1083 1.008 +701 opls_179 31 PEPP O01 701 -0.3532 15.999 +702 opls_135 31 PEPP C02 702 0.0851 12.011 +703 opls_135 31 PEPP C03 703 0.0893 12.011 +704 opls_003 31 PEPP N04 704 -0.8751 14.007 +705 opls_145 31 PEPP C05 705 0.6318 12.011 +706 opls_002 31 PEPP O06 706 -0.3655 15.999 +707 opls_145 31 PEPP C07 707 -0.1524 12.011 +708 opls_145 31 PEPP C08 708 -0.0667 12.011 +709 opls_145 31 PEPP C09 709 -0.1347 12.011 +710 opls_145 31 PEPP C10 710 -0.1369 12.011 +711 opls_145 31 PEPP C11 711 -0.0698 12.011 +712 opls_145 31 PEPP C12 712 -0.1479 12.011 +713 opls_145 31 PEPP C13 713 0.6309 12.011 +714 opls_002 31 PEPP O14 714 -0.3864 15.999 +715 opls_135 31 PEPP C15 715 -0.0026 12.011 +716 opls_140 31 PEPP H01 716 0.1207 1.008 +717 opls_140 31 PEPP H02 717 0.1245 1.008 +718 opls_140 31 PEPP H03 718 0.1245 1.008 +719 opls_146 31 PEPP H04 719 0.1791 1.008 +720 opls_146 31 PEPP H05 720 0.1559 1.008 +721 opls_146 31 PEPP H06 721 0.1562 1.008 +722 opls_146 31 PEPP H07 722 0.1766 1.008 +723 opls_140 31 PEPP H08 723 0.1083 1.008 +724 opls_140 31 PEPP H09 724 0.1083 1.008 +725 opls_135 32 CH3 C1 725 -0.2451 12.011 +726 opls_140 32 CH3 H2 726 0.0817 1.008 +727 opls_140 32 CH3 H3 727 0.0817 1.008 +728 opls_140 32 CH3 H4 728 0.0817 1.008 [ bonds ] 2 1 1 0.1090 284512.000 diff --git a/polymers/PMAP_n30_000charged.itp b/polymers/PMAP_n30_000charged.itp index 9ac9bfb..019e458 100644 --- a/polymers/PMAP_n30_000charged.itp +++ b/polymers/PMAP_n30_000charged.itp @@ -1,979 +1,983 @@ -; /Users/alessandri/miniconda3/envs/polyply/bin/polyply gen_itp -f ffs/PMAP_and_PMAPcharged.ff -name PMAP -seq CH3a:1 PMAP:30 CH3b:1 -o PMAP_n30.itp +; /Users/alessandri/miniconda3/envs/polyply/bin/polyply gen_params -f PMAP_and_PMAPcharged.ff PMAP_and_PMAPcharged_links.ff CH3ter.ff CH3Oter.ff citations.bib -name PMAP -seq CH3:1 PMAP:30 CH3:1 -o PMAP_n30_000charged.itp ; Please cite the following papers: +; Alessandri, R; Li, C; Keating, S; Mohanty, K T; Peng, A; Lutkenhaus, J L; Rowan, S J; Tabor, D P; de Pablo, J J; JACS Au 2024; 10.1021/jacsau.4c00276 +; Jorgensen, W L; Tirado-Rives, J; Proceedings of the National Academy of Sciences 2005; 10.1073/pnas.0408037102 +; Dodda, L S; Cabeza de Vaca, I; Tirado-Rives, J; Jorgensen, W L; Nucleic Acids Research 2017; 10.1093/nar/gkx312 +; Grunewald, F; Alessandri, R; Kroon, P C; Monticelli, L; Souza, P C; Marrink, S J; Nature Communications 2022; 10.1038/s41467-021-27627-4 [ moleculetype ] -PMAP 3 +PMAP 3 [ atoms ] - 1 opls_800 1 CH3a C1 1 -0.2451 12.011 - 2 opls_805 1 CH3a H2 2 0.0817 1.008 - 3 opls_805 1 CH3a H3 3 0.0817 1.008 - 4 opls_805 1 CH3a H4 4 0.0817 1.008 - 5 opls_800 2 PMAP C01 5 -0.1723 12.011 - 6 opls_800 2 PMAP C02 6 -0.0197 12.011 - 7 opls_800 2 PMAP C03 7 -0.2521 12.011 - 8 opls_806 2 PMAP C04 8 0.4454 12.011 - 9 opls_801 2 PMAP O05 9 -0.4516 15.999 - 10 opls_802 2 PMAP O06 10 -0.3462 15.999 - 11 opls_800 2 PMAP C07 11 -0.002 12.011 - 12 opls_800 2 PMAP C08 12 0.1061 12.011 - 13 opls_803 2 PMAP N09 13 -0.9059 14.007 - 14 opls_806 2 PMAP C10 14 0.6392 12.011 - 15 opls_801 2 PMAP O11 15 -0.38 15.999 - 16 opls_806 2 PMAP C12 16 -0.1462 12.011 - 17 opls_806 2 PMAP C13 17 -0.0674 12.011 - 18 opls_806 2 PMAP C14 18 -0.1311 12.011 - 19 opls_806 2 PMAP C15 19 -0.1331 12.011 - 20 opls_806 2 PMAP C16 20 -0.0662 12.011 - 21 opls_806 2 PMAP C17 21 -0.1502 12.011 - 22 opls_806 2 PMAP C18 22 0.6374 12.011 - 23 opls_801 2 PMAP O19 23 -0.3684 15.999 - 24 opls_805 2 PMAP H01 24 0.1209 1.008 - 25 opls_805 2 PMAP H02 25 0.1209 1.008 - 26 opls_805 2 PMAP H03 26 0.1024 1.008 - 27 opls_805 2 PMAP H04 27 0.1024 1.008 - 28 opls_805 2 PMAP H05 28 0.1024 1.008 - 29 opls_805 2 PMAP H06 29 0.1165 1.008 - 30 opls_805 2 PMAP H07 30 0.1165 1.008 - 31 opls_805 2 PMAP H08 31 0.147 1.008 - 32 opls_805 2 PMAP H09 32 0.147 1.008 - 33 opls_807 2 PMAP H10 33 0.181 1.008 - 34 opls_807 2 PMAP H11 34 0.1632 1.008 - 35 opls_807 2 PMAP H12 35 0.1632 1.008 - 36 opls_807 2 PMAP H13 36 0.1809 1.008 - 37 opls_800 3 PMAP C01 37 -0.1723 12.011 - 38 opls_800 3 PMAP C02 38 -0.0197 12.011 - 39 opls_800 3 PMAP C03 39 -0.2521 12.011 - 40 opls_806 3 PMAP C04 40 0.4454 12.011 - 41 opls_801 3 PMAP O05 41 -0.4516 15.999 - 42 opls_802 3 PMAP O06 42 -0.3462 15.999 - 43 opls_800 3 PMAP C07 43 -0.002 12.011 - 44 opls_800 3 PMAP C08 44 0.1061 12.011 - 45 opls_803 3 PMAP N09 45 -0.9059 14.007 - 46 opls_806 3 PMAP C10 46 0.6392 12.011 - 47 opls_801 3 PMAP O11 47 -0.38 15.999 - 48 opls_806 3 PMAP C12 48 -0.1462 12.011 - 49 opls_806 3 PMAP C13 49 -0.0674 12.011 - 50 opls_806 3 PMAP C14 50 -0.1311 12.011 - 51 opls_806 3 PMAP C15 51 -0.1331 12.011 - 52 opls_806 3 PMAP C16 52 -0.0662 12.011 - 53 opls_806 3 PMAP C17 53 -0.1502 12.011 - 54 opls_806 3 PMAP C18 54 0.6374 12.011 - 55 opls_801 3 PMAP O19 55 -0.3684 15.999 - 56 opls_805 3 PMAP H01 56 0.1209 1.008 - 57 opls_805 3 PMAP H02 57 0.1209 1.008 - 58 opls_805 3 PMAP H03 58 0.1024 1.008 - 59 opls_805 3 PMAP H04 59 0.1024 1.008 - 60 opls_805 3 PMAP H05 60 0.1024 1.008 - 61 opls_805 3 PMAP H06 61 0.1165 1.008 - 62 opls_805 3 PMAP H07 62 0.1165 1.008 - 63 opls_805 3 PMAP H08 63 0.147 1.008 - 64 opls_805 3 PMAP H09 64 0.147 1.008 - 65 opls_807 3 PMAP H10 65 0.181 1.008 - 66 opls_807 3 PMAP H11 66 0.1632 1.008 - 67 opls_807 3 PMAP H12 67 0.1632 1.008 - 68 opls_807 3 PMAP H13 68 0.1809 1.008 - 69 opls_800 4 PMAP C01 69 -0.1723 12.011 - 70 opls_800 4 PMAP C02 70 -0.0197 12.011 - 71 opls_800 4 PMAP C03 71 -0.2521 12.011 - 72 opls_806 4 PMAP C04 72 0.4454 12.011 - 73 opls_801 4 PMAP O05 73 -0.4516 15.999 - 74 opls_802 4 PMAP O06 74 -0.3462 15.999 - 75 opls_800 4 PMAP C07 75 -0.002 12.011 - 76 opls_800 4 PMAP C08 76 0.1061 12.011 - 77 opls_803 4 PMAP N09 77 -0.9059 14.007 - 78 opls_806 4 PMAP C10 78 0.6392 12.011 - 79 opls_801 4 PMAP O11 79 -0.38 15.999 - 80 opls_806 4 PMAP C12 80 -0.1462 12.011 - 81 opls_806 4 PMAP C13 81 -0.0674 12.011 - 82 opls_806 4 PMAP C14 82 -0.1311 12.011 - 83 opls_806 4 PMAP C15 83 -0.1331 12.011 - 84 opls_806 4 PMAP C16 84 -0.0662 12.011 - 85 opls_806 4 PMAP C17 85 -0.1502 12.011 - 86 opls_806 4 PMAP C18 86 0.6374 12.011 - 87 opls_801 4 PMAP O19 87 -0.3684 15.999 - 88 opls_805 4 PMAP H01 88 0.1209 1.008 - 89 opls_805 4 PMAP H02 89 0.1209 1.008 - 90 opls_805 4 PMAP H03 90 0.1024 1.008 - 91 opls_805 4 PMAP H04 91 0.1024 1.008 - 92 opls_805 4 PMAP H05 92 0.1024 1.008 - 93 opls_805 4 PMAP H06 93 0.1165 1.008 - 94 opls_805 4 PMAP H07 94 0.1165 1.008 - 95 opls_805 4 PMAP H08 95 0.147 1.008 - 96 opls_805 4 PMAP H09 96 0.147 1.008 - 97 opls_807 4 PMAP H10 97 0.181 1.008 - 98 opls_807 4 PMAP H11 98 0.1632 1.008 - 99 opls_807 4 PMAP H12 99 0.1632 1.008 -100 opls_807 4 PMAP H13 100 0.1809 1.008 -101 opls_800 5 PMAP C01 101 -0.1723 12.011 -102 opls_800 5 PMAP C02 102 -0.0197 12.011 -103 opls_800 5 PMAP C03 103 -0.2521 12.011 -104 opls_806 5 PMAP C04 104 0.4454 12.011 -105 opls_801 5 PMAP O05 105 -0.4516 15.999 -106 opls_802 5 PMAP O06 106 -0.3462 15.999 -107 opls_800 5 PMAP C07 107 -0.002 12.011 -108 opls_800 5 PMAP C08 108 0.1061 12.011 -109 opls_803 5 PMAP N09 109 -0.9059 14.007 -110 opls_806 5 PMAP C10 110 0.6392 12.011 -111 opls_801 5 PMAP O11 111 -0.38 15.999 -112 opls_806 5 PMAP C12 112 -0.1462 12.011 -113 opls_806 5 PMAP C13 113 -0.0674 12.011 -114 opls_806 5 PMAP C14 114 -0.1311 12.011 -115 opls_806 5 PMAP C15 115 -0.1331 12.011 -116 opls_806 5 PMAP C16 116 -0.0662 12.011 -117 opls_806 5 PMAP C17 117 -0.1502 12.011 -118 opls_806 5 PMAP C18 118 0.6374 12.011 -119 opls_801 5 PMAP O19 119 -0.3684 15.999 -120 opls_805 5 PMAP H01 120 0.1209 1.008 -121 opls_805 5 PMAP H02 121 0.1209 1.008 -122 opls_805 5 PMAP H03 122 0.1024 1.008 -123 opls_805 5 PMAP H04 123 0.1024 1.008 -124 opls_805 5 PMAP H05 124 0.1024 1.008 -125 opls_805 5 PMAP H06 125 0.1165 1.008 -126 opls_805 5 PMAP H07 126 0.1165 1.008 -127 opls_805 5 PMAP H08 127 0.147 1.008 -128 opls_805 5 PMAP H09 128 0.147 1.008 -129 opls_807 5 PMAP H10 129 0.181 1.008 -130 opls_807 5 PMAP H11 130 0.1632 1.008 -131 opls_807 5 PMAP H12 131 0.1632 1.008 -132 opls_807 5 PMAP H13 132 0.1809 1.008 -133 opls_800 6 PMAP C01 133 -0.1723 12.011 -134 opls_800 6 PMAP C02 134 -0.0197 12.011 -135 opls_800 6 PMAP C03 135 -0.2521 12.011 -136 opls_806 6 PMAP C04 136 0.4454 12.011 -137 opls_801 6 PMAP O05 137 -0.4516 15.999 -138 opls_802 6 PMAP O06 138 -0.3462 15.999 -139 opls_800 6 PMAP C07 139 -0.002 12.011 -140 opls_800 6 PMAP C08 140 0.1061 12.011 -141 opls_803 6 PMAP N09 141 -0.9059 14.007 -142 opls_806 6 PMAP C10 142 0.6392 12.011 -143 opls_801 6 PMAP O11 143 -0.38 15.999 -144 opls_806 6 PMAP C12 144 -0.1462 12.011 -145 opls_806 6 PMAP C13 145 -0.0674 12.011 -146 opls_806 6 PMAP C14 146 -0.1311 12.011 -147 opls_806 6 PMAP C15 147 -0.1331 12.011 -148 opls_806 6 PMAP C16 148 -0.0662 12.011 -149 opls_806 6 PMAP C17 149 -0.1502 12.011 -150 opls_806 6 PMAP C18 150 0.6374 12.011 -151 opls_801 6 PMAP O19 151 -0.3684 15.999 -152 opls_805 6 PMAP H01 152 0.1209 1.008 -153 opls_805 6 PMAP H02 153 0.1209 1.008 -154 opls_805 6 PMAP H03 154 0.1024 1.008 -155 opls_805 6 PMAP H04 155 0.1024 1.008 -156 opls_805 6 PMAP H05 156 0.1024 1.008 -157 opls_805 6 PMAP H06 157 0.1165 1.008 -158 opls_805 6 PMAP H07 158 0.1165 1.008 -159 opls_805 6 PMAP H08 159 0.147 1.008 -160 opls_805 6 PMAP H09 160 0.147 1.008 -161 opls_807 6 PMAP H10 161 0.181 1.008 -162 opls_807 6 PMAP H11 162 0.1632 1.008 -163 opls_807 6 PMAP H12 163 0.1632 1.008 -164 opls_807 6 PMAP H13 164 0.1809 1.008 -165 opls_800 7 PMAP C01 165 -0.1723 12.011 -166 opls_800 7 PMAP C02 166 -0.0197 12.011 -167 opls_800 7 PMAP C03 167 -0.2521 12.011 -168 opls_806 7 PMAP C04 168 0.4454 12.011 -169 opls_801 7 PMAP O05 169 -0.4516 15.999 -170 opls_802 7 PMAP O06 170 -0.3462 15.999 -171 opls_800 7 PMAP C07 171 -0.002 12.011 -172 opls_800 7 PMAP C08 172 0.1061 12.011 -173 opls_803 7 PMAP N09 173 -0.9059 14.007 -174 opls_806 7 PMAP C10 174 0.6392 12.011 -175 opls_801 7 PMAP O11 175 -0.38 15.999 -176 opls_806 7 PMAP C12 176 -0.1462 12.011 -177 opls_806 7 PMAP C13 177 -0.0674 12.011 -178 opls_806 7 PMAP C14 178 -0.1311 12.011 -179 opls_806 7 PMAP C15 179 -0.1331 12.011 -180 opls_806 7 PMAP C16 180 -0.0662 12.011 -181 opls_806 7 PMAP C17 181 -0.1502 12.011 -182 opls_806 7 PMAP C18 182 0.6374 12.011 -183 opls_801 7 PMAP O19 183 -0.3684 15.999 -184 opls_805 7 PMAP H01 184 0.1209 1.008 -185 opls_805 7 PMAP H02 185 0.1209 1.008 -186 opls_805 7 PMAP H03 186 0.1024 1.008 -187 opls_805 7 PMAP H04 187 0.1024 1.008 -188 opls_805 7 PMAP H05 188 0.1024 1.008 -189 opls_805 7 PMAP H06 189 0.1165 1.008 -190 opls_805 7 PMAP H07 190 0.1165 1.008 -191 opls_805 7 PMAP H08 191 0.147 1.008 -192 opls_805 7 PMAP H09 192 0.147 1.008 -193 opls_807 7 PMAP H10 193 0.181 1.008 -194 opls_807 7 PMAP H11 194 0.1632 1.008 -195 opls_807 7 PMAP H12 195 0.1632 1.008 -196 opls_807 7 PMAP H13 196 0.1809 1.008 -197 opls_800 8 PMAP C01 197 -0.1723 12.011 -198 opls_800 8 PMAP C02 198 -0.0197 12.011 -199 opls_800 8 PMAP C03 199 -0.2521 12.011 -200 opls_806 8 PMAP C04 200 0.4454 12.011 -201 opls_801 8 PMAP O05 201 -0.4516 15.999 -202 opls_802 8 PMAP O06 202 -0.3462 15.999 -203 opls_800 8 PMAP C07 203 -0.002 12.011 -204 opls_800 8 PMAP C08 204 0.1061 12.011 -205 opls_803 8 PMAP N09 205 -0.9059 14.007 -206 opls_806 8 PMAP C10 206 0.6392 12.011 -207 opls_801 8 PMAP O11 207 -0.38 15.999 -208 opls_806 8 PMAP C12 208 -0.1462 12.011 -209 opls_806 8 PMAP C13 209 -0.0674 12.011 -210 opls_806 8 PMAP C14 210 -0.1311 12.011 -211 opls_806 8 PMAP C15 211 -0.1331 12.011 -212 opls_806 8 PMAP C16 212 -0.0662 12.011 -213 opls_806 8 PMAP C17 213 -0.1502 12.011 -214 opls_806 8 PMAP C18 214 0.6374 12.011 -215 opls_801 8 PMAP O19 215 -0.3684 15.999 -216 opls_805 8 PMAP H01 216 0.1209 1.008 -217 opls_805 8 PMAP H02 217 0.1209 1.008 -218 opls_805 8 PMAP H03 218 0.1024 1.008 -219 opls_805 8 PMAP H04 219 0.1024 1.008 -220 opls_805 8 PMAP H05 220 0.1024 1.008 -221 opls_805 8 PMAP H06 221 0.1165 1.008 -222 opls_805 8 PMAP H07 222 0.1165 1.008 -223 opls_805 8 PMAP H08 223 0.147 1.008 -224 opls_805 8 PMAP H09 224 0.147 1.008 -225 opls_807 8 PMAP H10 225 0.181 1.008 -226 opls_807 8 PMAP H11 226 0.1632 1.008 -227 opls_807 8 PMAP H12 227 0.1632 1.008 -228 opls_807 8 PMAP H13 228 0.1809 1.008 -229 opls_800 9 PMAP C01 229 -0.1723 12.011 -230 opls_800 9 PMAP C02 230 -0.0197 12.011 -231 opls_800 9 PMAP C03 231 -0.2521 12.011 -232 opls_806 9 PMAP C04 232 0.4454 12.011 -233 opls_801 9 PMAP O05 233 -0.4516 15.999 -234 opls_802 9 PMAP O06 234 -0.3462 15.999 -235 opls_800 9 PMAP C07 235 -0.002 12.011 -236 opls_800 9 PMAP C08 236 0.1061 12.011 -237 opls_803 9 PMAP N09 237 -0.9059 14.007 -238 opls_806 9 PMAP C10 238 0.6392 12.011 -239 opls_801 9 PMAP O11 239 -0.38 15.999 -240 opls_806 9 PMAP C12 240 -0.1462 12.011 -241 opls_806 9 PMAP C13 241 -0.0674 12.011 -242 opls_806 9 PMAP C14 242 -0.1311 12.011 -243 opls_806 9 PMAP C15 243 -0.1331 12.011 -244 opls_806 9 PMAP C16 244 -0.0662 12.011 -245 opls_806 9 PMAP C17 245 -0.1502 12.011 -246 opls_806 9 PMAP C18 246 0.6374 12.011 -247 opls_801 9 PMAP O19 247 -0.3684 15.999 -248 opls_805 9 PMAP H01 248 0.1209 1.008 -249 opls_805 9 PMAP H02 249 0.1209 1.008 -250 opls_805 9 PMAP H03 250 0.1024 1.008 -251 opls_805 9 PMAP H04 251 0.1024 1.008 -252 opls_805 9 PMAP H05 252 0.1024 1.008 -253 opls_805 9 PMAP H06 253 0.1165 1.008 -254 opls_805 9 PMAP H07 254 0.1165 1.008 -255 opls_805 9 PMAP H08 255 0.147 1.008 -256 opls_805 9 PMAP H09 256 0.147 1.008 -257 opls_807 9 PMAP H10 257 0.181 1.008 -258 opls_807 9 PMAP H11 258 0.1632 1.008 -259 opls_807 9 PMAP H12 259 0.1632 1.008 -260 opls_807 9 PMAP H13 260 0.1809 1.008 -261 opls_800 10 PMAP C01 261 -0.1723 12.011 -262 opls_800 10 PMAP C02 262 -0.0197 12.011 -263 opls_800 10 PMAP C03 263 -0.2521 12.011 -264 opls_806 10 PMAP C04 264 0.4454 12.011 -265 opls_801 10 PMAP O05 265 -0.4516 15.999 -266 opls_802 10 PMAP O06 266 -0.3462 15.999 -267 opls_800 10 PMAP C07 267 -0.002 12.011 -268 opls_800 10 PMAP C08 268 0.1061 12.011 -269 opls_803 10 PMAP N09 269 -0.9059 14.007 -270 opls_806 10 PMAP C10 270 0.6392 12.011 -271 opls_801 10 PMAP O11 271 -0.38 15.999 -272 opls_806 10 PMAP C12 272 -0.1462 12.011 -273 opls_806 10 PMAP C13 273 -0.0674 12.011 -274 opls_806 10 PMAP C14 274 -0.1311 12.011 -275 opls_806 10 PMAP C15 275 -0.1331 12.011 -276 opls_806 10 PMAP C16 276 -0.0662 12.011 -277 opls_806 10 PMAP C17 277 -0.1502 12.011 -278 opls_806 10 PMAP C18 278 0.6374 12.011 -279 opls_801 10 PMAP O19 279 -0.3684 15.999 -280 opls_805 10 PMAP H01 280 0.1209 1.008 -281 opls_805 10 PMAP H02 281 0.1209 1.008 -282 opls_805 10 PMAP H03 282 0.1024 1.008 -283 opls_805 10 PMAP H04 283 0.1024 1.008 -284 opls_805 10 PMAP H05 284 0.1024 1.008 -285 opls_805 10 PMAP H06 285 0.1165 1.008 -286 opls_805 10 PMAP H07 286 0.1165 1.008 -287 opls_805 10 PMAP H08 287 0.147 1.008 -288 opls_805 10 PMAP H09 288 0.147 1.008 -289 opls_807 10 PMAP H10 289 0.181 1.008 -290 opls_807 10 PMAP H11 290 0.1632 1.008 -291 opls_807 10 PMAP H12 291 0.1632 1.008 -292 opls_807 10 PMAP H13 292 0.1809 1.008 -293 opls_800 11 PMAP C01 293 -0.1723 12.011 -294 opls_800 11 PMAP C02 294 -0.0197 12.011 -295 opls_800 11 PMAP C03 295 -0.2521 12.011 -296 opls_806 11 PMAP C04 296 0.4454 12.011 -297 opls_801 11 PMAP O05 297 -0.4516 15.999 -298 opls_802 11 PMAP O06 298 -0.3462 15.999 -299 opls_800 11 PMAP C07 299 -0.002 12.011 -300 opls_800 11 PMAP C08 300 0.1061 12.011 -301 opls_803 11 PMAP N09 301 -0.9059 14.007 -302 opls_806 11 PMAP C10 302 0.6392 12.011 -303 opls_801 11 PMAP O11 303 -0.38 15.999 -304 opls_806 11 PMAP C12 304 -0.1462 12.011 -305 opls_806 11 PMAP C13 305 -0.0674 12.011 -306 opls_806 11 PMAP C14 306 -0.1311 12.011 -307 opls_806 11 PMAP C15 307 -0.1331 12.011 -308 opls_806 11 PMAP C16 308 -0.0662 12.011 -309 opls_806 11 PMAP C17 309 -0.1502 12.011 -310 opls_806 11 PMAP C18 310 0.6374 12.011 -311 opls_801 11 PMAP O19 311 -0.3684 15.999 -312 opls_805 11 PMAP H01 312 0.1209 1.008 -313 opls_805 11 PMAP H02 313 0.1209 1.008 -314 opls_805 11 PMAP H03 314 0.1024 1.008 -315 opls_805 11 PMAP H04 315 0.1024 1.008 -316 opls_805 11 PMAP H05 316 0.1024 1.008 -317 opls_805 11 PMAP H06 317 0.1165 1.008 -318 opls_805 11 PMAP H07 318 0.1165 1.008 -319 opls_805 11 PMAP H08 319 0.147 1.008 -320 opls_805 11 PMAP H09 320 0.147 1.008 -321 opls_807 11 PMAP H10 321 0.181 1.008 -322 opls_807 11 PMAP H11 322 0.1632 1.008 -323 opls_807 11 PMAP H12 323 0.1632 1.008 -324 opls_807 11 PMAP H13 324 0.1809 1.008 -325 opls_800 12 PMAP C01 325 -0.1723 12.011 -326 opls_800 12 PMAP C02 326 -0.0197 12.011 -327 opls_800 12 PMAP C03 327 -0.2521 12.011 -328 opls_806 12 PMAP C04 328 0.4454 12.011 -329 opls_801 12 PMAP O05 329 -0.4516 15.999 -330 opls_802 12 PMAP O06 330 -0.3462 15.999 -331 opls_800 12 PMAP C07 331 -0.002 12.011 -332 opls_800 12 PMAP C08 332 0.1061 12.011 -333 opls_803 12 PMAP N09 333 -0.9059 14.007 -334 opls_806 12 PMAP C10 334 0.6392 12.011 -335 opls_801 12 PMAP O11 335 -0.38 15.999 -336 opls_806 12 PMAP C12 336 -0.1462 12.011 -337 opls_806 12 PMAP C13 337 -0.0674 12.011 -338 opls_806 12 PMAP C14 338 -0.1311 12.011 -339 opls_806 12 PMAP C15 339 -0.1331 12.011 -340 opls_806 12 PMAP C16 340 -0.0662 12.011 -341 opls_806 12 PMAP C17 341 -0.1502 12.011 -342 opls_806 12 PMAP C18 342 0.6374 12.011 -343 opls_801 12 PMAP O19 343 -0.3684 15.999 -344 opls_805 12 PMAP H01 344 0.1209 1.008 -345 opls_805 12 PMAP H02 345 0.1209 1.008 -346 opls_805 12 PMAP H03 346 0.1024 1.008 -347 opls_805 12 PMAP H04 347 0.1024 1.008 -348 opls_805 12 PMAP H05 348 0.1024 1.008 -349 opls_805 12 PMAP H06 349 0.1165 1.008 -350 opls_805 12 PMAP H07 350 0.1165 1.008 -351 opls_805 12 PMAP H08 351 0.147 1.008 -352 opls_805 12 PMAP H09 352 0.147 1.008 -353 opls_807 12 PMAP H10 353 0.181 1.008 -354 opls_807 12 PMAP H11 354 0.1632 1.008 -355 opls_807 12 PMAP H12 355 0.1632 1.008 -356 opls_807 12 PMAP H13 356 0.1809 1.008 -357 opls_800 13 PMAP C01 357 -0.1723 12.011 -358 opls_800 13 PMAP C02 358 -0.0197 12.011 -359 opls_800 13 PMAP C03 359 -0.2521 12.011 -360 opls_806 13 PMAP C04 360 0.4454 12.011 -361 opls_801 13 PMAP O05 361 -0.4516 15.999 -362 opls_802 13 PMAP O06 362 -0.3462 15.999 -363 opls_800 13 PMAP C07 363 -0.002 12.011 -364 opls_800 13 PMAP C08 364 0.1061 12.011 -365 opls_803 13 PMAP N09 365 -0.9059 14.007 -366 opls_806 13 PMAP C10 366 0.6392 12.011 -367 opls_801 13 PMAP O11 367 -0.38 15.999 -368 opls_806 13 PMAP C12 368 -0.1462 12.011 -369 opls_806 13 PMAP C13 369 -0.0674 12.011 -370 opls_806 13 PMAP C14 370 -0.1311 12.011 -371 opls_806 13 PMAP C15 371 -0.1331 12.011 -372 opls_806 13 PMAP C16 372 -0.0662 12.011 -373 opls_806 13 PMAP C17 373 -0.1502 12.011 -374 opls_806 13 PMAP C18 374 0.6374 12.011 -375 opls_801 13 PMAP O19 375 -0.3684 15.999 -376 opls_805 13 PMAP H01 376 0.1209 1.008 -377 opls_805 13 PMAP H02 377 0.1209 1.008 -378 opls_805 13 PMAP H03 378 0.1024 1.008 -379 opls_805 13 PMAP H04 379 0.1024 1.008 -380 opls_805 13 PMAP H05 380 0.1024 1.008 -381 opls_805 13 PMAP H06 381 0.1165 1.008 -382 opls_805 13 PMAP H07 382 0.1165 1.008 -383 opls_805 13 PMAP H08 383 0.147 1.008 -384 opls_805 13 PMAP H09 384 0.147 1.008 -385 opls_807 13 PMAP H10 385 0.181 1.008 -386 opls_807 13 PMAP H11 386 0.1632 1.008 -387 opls_807 13 PMAP H12 387 0.1632 1.008 -388 opls_807 13 PMAP H13 388 0.1809 1.008 -389 opls_800 14 PMAP C01 389 -0.1723 12.011 -390 opls_800 14 PMAP C02 390 -0.0197 12.011 -391 opls_800 14 PMAP C03 391 -0.2521 12.011 -392 opls_806 14 PMAP C04 392 0.4454 12.011 -393 opls_801 14 PMAP O05 393 -0.4516 15.999 -394 opls_802 14 PMAP O06 394 -0.3462 15.999 -395 opls_800 14 PMAP C07 395 -0.002 12.011 -396 opls_800 14 PMAP C08 396 0.1061 12.011 -397 opls_803 14 PMAP N09 397 -0.9059 14.007 -398 opls_806 14 PMAP C10 398 0.6392 12.011 -399 opls_801 14 PMAP O11 399 -0.38 15.999 -400 opls_806 14 PMAP C12 400 -0.1462 12.011 -401 opls_806 14 PMAP C13 401 -0.0674 12.011 -402 opls_806 14 PMAP C14 402 -0.1311 12.011 -403 opls_806 14 PMAP C15 403 -0.1331 12.011 -404 opls_806 14 PMAP C16 404 -0.0662 12.011 -405 opls_806 14 PMAP C17 405 -0.1502 12.011 -406 opls_806 14 PMAP C18 406 0.6374 12.011 -407 opls_801 14 PMAP O19 407 -0.3684 15.999 -408 opls_805 14 PMAP H01 408 0.1209 1.008 -409 opls_805 14 PMAP H02 409 0.1209 1.008 -410 opls_805 14 PMAP H03 410 0.1024 1.008 -411 opls_805 14 PMAP H04 411 0.1024 1.008 -412 opls_805 14 PMAP H05 412 0.1024 1.008 -413 opls_805 14 PMAP H06 413 0.1165 1.008 -414 opls_805 14 PMAP H07 414 0.1165 1.008 -415 opls_805 14 PMAP H08 415 0.147 1.008 -416 opls_805 14 PMAP H09 416 0.147 1.008 -417 opls_807 14 PMAP H10 417 0.181 1.008 -418 opls_807 14 PMAP H11 418 0.1632 1.008 -419 opls_807 14 PMAP H12 419 0.1632 1.008 -420 opls_807 14 PMAP H13 420 0.1809 1.008 -421 opls_800 15 PMAP C01 421 -0.1723 12.011 -422 opls_800 15 PMAP C02 422 -0.0197 12.011 -423 opls_800 15 PMAP C03 423 -0.2521 12.011 -424 opls_806 15 PMAP C04 424 0.4454 12.011 -425 opls_801 15 PMAP O05 425 -0.4516 15.999 -426 opls_802 15 PMAP O06 426 -0.3462 15.999 -427 opls_800 15 PMAP C07 427 -0.002 12.011 -428 opls_800 15 PMAP C08 428 0.1061 12.011 -429 opls_803 15 PMAP N09 429 -0.9059 14.007 -430 opls_806 15 PMAP C10 430 0.6392 12.011 -431 opls_801 15 PMAP O11 431 -0.38 15.999 -432 opls_806 15 PMAP C12 432 -0.1462 12.011 -433 opls_806 15 PMAP C13 433 -0.0674 12.011 -434 opls_806 15 PMAP C14 434 -0.1311 12.011 -435 opls_806 15 PMAP C15 435 -0.1331 12.011 -436 opls_806 15 PMAP C16 436 -0.0662 12.011 -437 opls_806 15 PMAP C17 437 -0.1502 12.011 -438 opls_806 15 PMAP C18 438 0.6374 12.011 -439 opls_801 15 PMAP O19 439 -0.3684 15.999 -440 opls_805 15 PMAP H01 440 0.1209 1.008 -441 opls_805 15 PMAP H02 441 0.1209 1.008 -442 opls_805 15 PMAP H03 442 0.1024 1.008 -443 opls_805 15 PMAP H04 443 0.1024 1.008 -444 opls_805 15 PMAP H05 444 0.1024 1.008 -445 opls_805 15 PMAP H06 445 0.1165 1.008 -446 opls_805 15 PMAP H07 446 0.1165 1.008 -447 opls_805 15 PMAP H08 447 0.147 1.008 -448 opls_805 15 PMAP H09 448 0.147 1.008 -449 opls_807 15 PMAP H10 449 0.181 1.008 -450 opls_807 15 PMAP H11 450 0.1632 1.008 -451 opls_807 15 PMAP H12 451 0.1632 1.008 -452 opls_807 15 PMAP H13 452 0.1809 1.008 -453 opls_800 16 PMAP C01 453 -0.1723 12.011 -454 opls_800 16 PMAP C02 454 -0.0197 12.011 -455 opls_800 16 PMAP C03 455 -0.2521 12.011 -456 opls_806 16 PMAP C04 456 0.4454 12.011 -457 opls_801 16 PMAP O05 457 -0.4516 15.999 -458 opls_802 16 PMAP O06 458 -0.3462 15.999 -459 opls_800 16 PMAP C07 459 -0.002 12.011 -460 opls_800 16 PMAP C08 460 0.1061 12.011 -461 opls_803 16 PMAP N09 461 -0.9059 14.007 -462 opls_806 16 PMAP C10 462 0.6392 12.011 -463 opls_801 16 PMAP O11 463 -0.38 15.999 -464 opls_806 16 PMAP C12 464 -0.1462 12.011 -465 opls_806 16 PMAP C13 465 -0.0674 12.011 -466 opls_806 16 PMAP C14 466 -0.1311 12.011 -467 opls_806 16 PMAP C15 467 -0.1331 12.011 -468 opls_806 16 PMAP C16 468 -0.0662 12.011 -469 opls_806 16 PMAP C17 469 -0.1502 12.011 -470 opls_806 16 PMAP C18 470 0.6374 12.011 -471 opls_801 16 PMAP O19 471 -0.3684 15.999 -472 opls_805 16 PMAP H01 472 0.1209 1.008 -473 opls_805 16 PMAP H02 473 0.1209 1.008 -474 opls_805 16 PMAP H03 474 0.1024 1.008 -475 opls_805 16 PMAP H04 475 0.1024 1.008 -476 opls_805 16 PMAP H05 476 0.1024 1.008 -477 opls_805 16 PMAP H06 477 0.1165 1.008 -478 opls_805 16 PMAP H07 478 0.1165 1.008 -479 opls_805 16 PMAP H08 479 0.147 1.008 -480 opls_805 16 PMAP H09 480 0.147 1.008 -481 opls_807 16 PMAP H10 481 0.181 1.008 -482 opls_807 16 PMAP H11 482 0.1632 1.008 -483 opls_807 16 PMAP H12 483 0.1632 1.008 -484 opls_807 16 PMAP H13 484 0.1809 1.008 -485 opls_800 17 PMAP C01 485 -0.1723 12.011 -486 opls_800 17 PMAP C02 486 -0.0197 12.011 -487 opls_800 17 PMAP C03 487 -0.2521 12.011 -488 opls_806 17 PMAP C04 488 0.4454 12.011 -489 opls_801 17 PMAP O05 489 -0.4516 15.999 -490 opls_802 17 PMAP O06 490 -0.3462 15.999 -491 opls_800 17 PMAP C07 491 -0.002 12.011 -492 opls_800 17 PMAP C08 492 0.1061 12.011 -493 opls_803 17 PMAP N09 493 -0.9059 14.007 -494 opls_806 17 PMAP C10 494 0.6392 12.011 -495 opls_801 17 PMAP O11 495 -0.38 15.999 -496 opls_806 17 PMAP C12 496 -0.1462 12.011 -497 opls_806 17 PMAP C13 497 -0.0674 12.011 -498 opls_806 17 PMAP C14 498 -0.1311 12.011 -499 opls_806 17 PMAP C15 499 -0.1331 12.011 -500 opls_806 17 PMAP C16 500 -0.0662 12.011 -501 opls_806 17 PMAP C17 501 -0.1502 12.011 -502 opls_806 17 PMAP C18 502 0.6374 12.011 -503 opls_801 17 PMAP O19 503 -0.3684 15.999 -504 opls_805 17 PMAP H01 504 0.1209 1.008 -505 opls_805 17 PMAP H02 505 0.1209 1.008 -506 opls_805 17 PMAP H03 506 0.1024 1.008 -507 opls_805 17 PMAP H04 507 0.1024 1.008 -508 opls_805 17 PMAP H05 508 0.1024 1.008 -509 opls_805 17 PMAP H06 509 0.1165 1.008 -510 opls_805 17 PMAP H07 510 0.1165 1.008 -511 opls_805 17 PMAP H08 511 0.147 1.008 -512 opls_805 17 PMAP H09 512 0.147 1.008 -513 opls_807 17 PMAP H10 513 0.181 1.008 -514 opls_807 17 PMAP H11 514 0.1632 1.008 -515 opls_807 17 PMAP H12 515 0.1632 1.008 -516 opls_807 17 PMAP H13 516 0.1809 1.008 -517 opls_800 18 PMAP C01 517 -0.1723 12.011 -518 opls_800 18 PMAP C02 518 -0.0197 12.011 -519 opls_800 18 PMAP C03 519 -0.2521 12.011 -520 opls_806 18 PMAP C04 520 0.4454 12.011 -521 opls_801 18 PMAP O05 521 -0.4516 15.999 -522 opls_802 18 PMAP O06 522 -0.3462 15.999 -523 opls_800 18 PMAP C07 523 -0.002 12.011 -524 opls_800 18 PMAP C08 524 0.1061 12.011 -525 opls_803 18 PMAP N09 525 -0.9059 14.007 -526 opls_806 18 PMAP C10 526 0.6392 12.011 -527 opls_801 18 PMAP O11 527 -0.38 15.999 -528 opls_806 18 PMAP C12 528 -0.1462 12.011 -529 opls_806 18 PMAP C13 529 -0.0674 12.011 -530 opls_806 18 PMAP C14 530 -0.1311 12.011 -531 opls_806 18 PMAP C15 531 -0.1331 12.011 -532 opls_806 18 PMAP C16 532 -0.0662 12.011 -533 opls_806 18 PMAP C17 533 -0.1502 12.011 -534 opls_806 18 PMAP C18 534 0.6374 12.011 -535 opls_801 18 PMAP O19 535 -0.3684 15.999 -536 opls_805 18 PMAP H01 536 0.1209 1.008 -537 opls_805 18 PMAP H02 537 0.1209 1.008 -538 opls_805 18 PMAP H03 538 0.1024 1.008 -539 opls_805 18 PMAP H04 539 0.1024 1.008 -540 opls_805 18 PMAP H05 540 0.1024 1.008 -541 opls_805 18 PMAP H06 541 0.1165 1.008 -542 opls_805 18 PMAP H07 542 0.1165 1.008 -543 opls_805 18 PMAP H08 543 0.147 1.008 -544 opls_805 18 PMAP H09 544 0.147 1.008 -545 opls_807 18 PMAP H10 545 0.181 1.008 -546 opls_807 18 PMAP H11 546 0.1632 1.008 -547 opls_807 18 PMAP H12 547 0.1632 1.008 -548 opls_807 18 PMAP H13 548 0.1809 1.008 -549 opls_800 19 PMAP C01 549 -0.1723 12.011 -550 opls_800 19 PMAP C02 550 -0.0197 12.011 -551 opls_800 19 PMAP C03 551 -0.2521 12.011 -552 opls_806 19 PMAP C04 552 0.4454 12.011 -553 opls_801 19 PMAP O05 553 -0.4516 15.999 -554 opls_802 19 PMAP O06 554 -0.3462 15.999 -555 opls_800 19 PMAP C07 555 -0.002 12.011 -556 opls_800 19 PMAP C08 556 0.1061 12.011 -557 opls_803 19 PMAP N09 557 -0.9059 14.007 -558 opls_806 19 PMAP C10 558 0.6392 12.011 -559 opls_801 19 PMAP O11 559 -0.38 15.999 -560 opls_806 19 PMAP C12 560 -0.1462 12.011 -561 opls_806 19 PMAP C13 561 -0.0674 12.011 -562 opls_806 19 PMAP C14 562 -0.1311 12.011 -563 opls_806 19 PMAP C15 563 -0.1331 12.011 -564 opls_806 19 PMAP C16 564 -0.0662 12.011 -565 opls_806 19 PMAP C17 565 -0.1502 12.011 -566 opls_806 19 PMAP C18 566 0.6374 12.011 -567 opls_801 19 PMAP O19 567 -0.3684 15.999 -568 opls_805 19 PMAP H01 568 0.1209 1.008 -569 opls_805 19 PMAP H02 569 0.1209 1.008 -570 opls_805 19 PMAP H03 570 0.1024 1.008 -571 opls_805 19 PMAP H04 571 0.1024 1.008 -572 opls_805 19 PMAP H05 572 0.1024 1.008 -573 opls_805 19 PMAP H06 573 0.1165 1.008 -574 opls_805 19 PMAP H07 574 0.1165 1.008 -575 opls_805 19 PMAP H08 575 0.147 1.008 -576 opls_805 19 PMAP H09 576 0.147 1.008 -577 opls_807 19 PMAP H10 577 0.181 1.008 -578 opls_807 19 PMAP H11 578 0.1632 1.008 -579 opls_807 19 PMAP H12 579 0.1632 1.008 -580 opls_807 19 PMAP H13 580 0.1809 1.008 -581 opls_800 20 PMAP C01 581 -0.1723 12.011 -582 opls_800 20 PMAP C02 582 -0.0197 12.011 -583 opls_800 20 PMAP C03 583 -0.2521 12.011 -584 opls_806 20 PMAP C04 584 0.4454 12.011 -585 opls_801 20 PMAP O05 585 -0.4516 15.999 -586 opls_802 20 PMAP O06 586 -0.3462 15.999 -587 opls_800 20 PMAP C07 587 -0.002 12.011 -588 opls_800 20 PMAP C08 588 0.1061 12.011 -589 opls_803 20 PMAP N09 589 -0.9059 14.007 -590 opls_806 20 PMAP C10 590 0.6392 12.011 -591 opls_801 20 PMAP O11 591 -0.38 15.999 -592 opls_806 20 PMAP C12 592 -0.1462 12.011 -593 opls_806 20 PMAP C13 593 -0.0674 12.011 -594 opls_806 20 PMAP C14 594 -0.1311 12.011 -595 opls_806 20 PMAP C15 595 -0.1331 12.011 -596 opls_806 20 PMAP C16 596 -0.0662 12.011 -597 opls_806 20 PMAP C17 597 -0.1502 12.011 -598 opls_806 20 PMAP C18 598 0.6374 12.011 -599 opls_801 20 PMAP O19 599 -0.3684 15.999 -600 opls_805 20 PMAP H01 600 0.1209 1.008 -601 opls_805 20 PMAP H02 601 0.1209 1.008 -602 opls_805 20 PMAP H03 602 0.1024 1.008 -603 opls_805 20 PMAP H04 603 0.1024 1.008 -604 opls_805 20 PMAP H05 604 0.1024 1.008 -605 opls_805 20 PMAP H06 605 0.1165 1.008 -606 opls_805 20 PMAP H07 606 0.1165 1.008 -607 opls_805 20 PMAP H08 607 0.147 1.008 -608 opls_805 20 PMAP H09 608 0.147 1.008 -609 opls_807 20 PMAP H10 609 0.181 1.008 -610 opls_807 20 PMAP H11 610 0.1632 1.008 -611 opls_807 20 PMAP H12 611 0.1632 1.008 -612 opls_807 20 PMAP H13 612 0.1809 1.008 -613 opls_800 21 PMAP C01 613 -0.1723 12.011 -614 opls_800 21 PMAP C02 614 -0.0197 12.011 -615 opls_800 21 PMAP C03 615 -0.2521 12.011 -616 opls_806 21 PMAP C04 616 0.4454 12.011 -617 opls_801 21 PMAP O05 617 -0.4516 15.999 -618 opls_802 21 PMAP O06 618 -0.3462 15.999 -619 opls_800 21 PMAP C07 619 -0.002 12.011 -620 opls_800 21 PMAP C08 620 0.1061 12.011 -621 opls_803 21 PMAP N09 621 -0.9059 14.007 -622 opls_806 21 PMAP C10 622 0.6392 12.011 -623 opls_801 21 PMAP O11 623 -0.38 15.999 -624 opls_806 21 PMAP C12 624 -0.1462 12.011 -625 opls_806 21 PMAP C13 625 -0.0674 12.011 -626 opls_806 21 PMAP C14 626 -0.1311 12.011 -627 opls_806 21 PMAP C15 627 -0.1331 12.011 -628 opls_806 21 PMAP C16 628 -0.0662 12.011 -629 opls_806 21 PMAP C17 629 -0.1502 12.011 -630 opls_806 21 PMAP C18 630 0.6374 12.011 -631 opls_801 21 PMAP O19 631 -0.3684 15.999 -632 opls_805 21 PMAP H01 632 0.1209 1.008 -633 opls_805 21 PMAP H02 633 0.1209 1.008 -634 opls_805 21 PMAP H03 634 0.1024 1.008 -635 opls_805 21 PMAP H04 635 0.1024 1.008 -636 opls_805 21 PMAP H05 636 0.1024 1.008 -637 opls_805 21 PMAP H06 637 0.1165 1.008 -638 opls_805 21 PMAP H07 638 0.1165 1.008 -639 opls_805 21 PMAP H08 639 0.147 1.008 -640 opls_805 21 PMAP H09 640 0.147 1.008 -641 opls_807 21 PMAP H10 641 0.181 1.008 -642 opls_807 21 PMAP H11 642 0.1632 1.008 -643 opls_807 21 PMAP H12 643 0.1632 1.008 -644 opls_807 21 PMAP H13 644 0.1809 1.008 -645 opls_800 22 PMAP C01 645 -0.1723 12.011 -646 opls_800 22 PMAP C02 646 -0.0197 12.011 -647 opls_800 22 PMAP C03 647 -0.2521 12.011 -648 opls_806 22 PMAP C04 648 0.4454 12.011 -649 opls_801 22 PMAP O05 649 -0.4516 15.999 -650 opls_802 22 PMAP O06 650 -0.3462 15.999 -651 opls_800 22 PMAP C07 651 -0.002 12.011 -652 opls_800 22 PMAP C08 652 0.1061 12.011 -653 opls_803 22 PMAP N09 653 -0.9059 14.007 -654 opls_806 22 PMAP C10 654 0.6392 12.011 -655 opls_801 22 PMAP O11 655 -0.38 15.999 -656 opls_806 22 PMAP C12 656 -0.1462 12.011 -657 opls_806 22 PMAP C13 657 -0.0674 12.011 -658 opls_806 22 PMAP C14 658 -0.1311 12.011 -659 opls_806 22 PMAP C15 659 -0.1331 12.011 -660 opls_806 22 PMAP C16 660 -0.0662 12.011 -661 opls_806 22 PMAP C17 661 -0.1502 12.011 -662 opls_806 22 PMAP C18 662 0.6374 12.011 -663 opls_801 22 PMAP O19 663 -0.3684 15.999 -664 opls_805 22 PMAP H01 664 0.1209 1.008 -665 opls_805 22 PMAP H02 665 0.1209 1.008 -666 opls_805 22 PMAP H03 666 0.1024 1.008 -667 opls_805 22 PMAP H04 667 0.1024 1.008 -668 opls_805 22 PMAP H05 668 0.1024 1.008 -669 opls_805 22 PMAP H06 669 0.1165 1.008 -670 opls_805 22 PMAP H07 670 0.1165 1.008 -671 opls_805 22 PMAP H08 671 0.147 1.008 -672 opls_805 22 PMAP H09 672 0.147 1.008 -673 opls_807 22 PMAP H10 673 0.181 1.008 -674 opls_807 22 PMAP H11 674 0.1632 1.008 -675 opls_807 22 PMAP H12 675 0.1632 1.008 -676 opls_807 22 PMAP H13 676 0.1809 1.008 -677 opls_800 23 PMAP C01 677 -0.1723 12.011 -678 opls_800 23 PMAP C02 678 -0.0197 12.011 -679 opls_800 23 PMAP C03 679 -0.2521 12.011 -680 opls_806 23 PMAP C04 680 0.4454 12.011 -681 opls_801 23 PMAP O05 681 -0.4516 15.999 -682 opls_802 23 PMAP O06 682 -0.3462 15.999 -683 opls_800 23 PMAP C07 683 -0.002 12.011 -684 opls_800 23 PMAP C08 684 0.1061 12.011 -685 opls_803 23 PMAP N09 685 -0.9059 14.007 -686 opls_806 23 PMAP C10 686 0.6392 12.011 -687 opls_801 23 PMAP O11 687 -0.38 15.999 -688 opls_806 23 PMAP C12 688 -0.1462 12.011 -689 opls_806 23 PMAP C13 689 -0.0674 12.011 -690 opls_806 23 PMAP C14 690 -0.1311 12.011 -691 opls_806 23 PMAP C15 691 -0.1331 12.011 -692 opls_806 23 PMAP C16 692 -0.0662 12.011 -693 opls_806 23 PMAP C17 693 -0.1502 12.011 -694 opls_806 23 PMAP C18 694 0.6374 12.011 -695 opls_801 23 PMAP O19 695 -0.3684 15.999 -696 opls_805 23 PMAP H01 696 0.1209 1.008 -697 opls_805 23 PMAP H02 697 0.1209 1.008 -698 opls_805 23 PMAP H03 698 0.1024 1.008 -699 opls_805 23 PMAP H04 699 0.1024 1.008 -700 opls_805 23 PMAP H05 700 0.1024 1.008 -701 opls_805 23 PMAP H06 701 0.1165 1.008 -702 opls_805 23 PMAP H07 702 0.1165 1.008 -703 opls_805 23 PMAP H08 703 0.147 1.008 -704 opls_805 23 PMAP H09 704 0.147 1.008 -705 opls_807 23 PMAP H10 705 0.181 1.008 -706 opls_807 23 PMAP H11 706 0.1632 1.008 -707 opls_807 23 PMAP H12 707 0.1632 1.008 -708 opls_807 23 PMAP H13 708 0.1809 1.008 -709 opls_800 24 PMAP C01 709 -0.1723 12.011 -710 opls_800 24 PMAP C02 710 -0.0197 12.011 -711 opls_800 24 PMAP C03 711 -0.2521 12.011 -712 opls_806 24 PMAP C04 712 0.4454 12.011 -713 opls_801 24 PMAP O05 713 -0.4516 15.999 -714 opls_802 24 PMAP O06 714 -0.3462 15.999 -715 opls_800 24 PMAP C07 715 -0.002 12.011 -716 opls_800 24 PMAP C08 716 0.1061 12.011 -717 opls_803 24 PMAP N09 717 -0.9059 14.007 -718 opls_806 24 PMAP C10 718 0.6392 12.011 -719 opls_801 24 PMAP O11 719 -0.38 15.999 -720 opls_806 24 PMAP C12 720 -0.1462 12.011 -721 opls_806 24 PMAP C13 721 -0.0674 12.011 -722 opls_806 24 PMAP C14 722 -0.1311 12.011 -723 opls_806 24 PMAP C15 723 -0.1331 12.011 -724 opls_806 24 PMAP C16 724 -0.0662 12.011 -725 opls_806 24 PMAP C17 725 -0.1502 12.011 -726 opls_806 24 PMAP C18 726 0.6374 12.011 -727 opls_801 24 PMAP O19 727 -0.3684 15.999 -728 opls_805 24 PMAP H01 728 0.1209 1.008 -729 opls_805 24 PMAP H02 729 0.1209 1.008 -730 opls_805 24 PMAP H03 730 0.1024 1.008 -731 opls_805 24 PMAP H04 731 0.1024 1.008 -732 opls_805 24 PMAP H05 732 0.1024 1.008 -733 opls_805 24 PMAP H06 733 0.1165 1.008 -734 opls_805 24 PMAP H07 734 0.1165 1.008 -735 opls_805 24 PMAP H08 735 0.147 1.008 -736 opls_805 24 PMAP H09 736 0.147 1.008 -737 opls_807 24 PMAP H10 737 0.181 1.008 -738 opls_807 24 PMAP H11 738 0.1632 1.008 -739 opls_807 24 PMAP H12 739 0.1632 1.008 -740 opls_807 24 PMAP H13 740 0.1809 1.008 -741 opls_800 25 PMAP C01 741 -0.1723 12.011 -742 opls_800 25 PMAP C02 742 -0.0197 12.011 -743 opls_800 25 PMAP C03 743 -0.2521 12.011 -744 opls_806 25 PMAP C04 744 0.4454 12.011 -745 opls_801 25 PMAP O05 745 -0.4516 15.999 -746 opls_802 25 PMAP O06 746 -0.3462 15.999 -747 opls_800 25 PMAP C07 747 -0.002 12.011 -748 opls_800 25 PMAP C08 748 0.1061 12.011 -749 opls_803 25 PMAP N09 749 -0.9059 14.007 -750 opls_806 25 PMAP C10 750 0.6392 12.011 -751 opls_801 25 PMAP O11 751 -0.38 15.999 -752 opls_806 25 PMAP C12 752 -0.1462 12.011 -753 opls_806 25 PMAP C13 753 -0.0674 12.011 -754 opls_806 25 PMAP C14 754 -0.1311 12.011 -755 opls_806 25 PMAP C15 755 -0.1331 12.011 -756 opls_806 25 PMAP C16 756 -0.0662 12.011 -757 opls_806 25 PMAP C17 757 -0.1502 12.011 -758 opls_806 25 PMAP C18 758 0.6374 12.011 -759 opls_801 25 PMAP O19 759 -0.3684 15.999 -760 opls_805 25 PMAP H01 760 0.1209 1.008 -761 opls_805 25 PMAP H02 761 0.1209 1.008 -762 opls_805 25 PMAP H03 762 0.1024 1.008 -763 opls_805 25 PMAP H04 763 0.1024 1.008 -764 opls_805 25 PMAP H05 764 0.1024 1.008 -765 opls_805 25 PMAP H06 765 0.1165 1.008 -766 opls_805 25 PMAP H07 766 0.1165 1.008 -767 opls_805 25 PMAP H08 767 0.147 1.008 -768 opls_805 25 PMAP H09 768 0.147 1.008 -769 opls_807 25 PMAP H10 769 0.181 1.008 -770 opls_807 25 PMAP H11 770 0.1632 1.008 -771 opls_807 25 PMAP H12 771 0.1632 1.008 -772 opls_807 25 PMAP H13 772 0.1809 1.008 -773 opls_800 26 PMAP C01 773 -0.1723 12.011 -774 opls_800 26 PMAP C02 774 -0.0197 12.011 -775 opls_800 26 PMAP C03 775 -0.2521 12.011 -776 opls_806 26 PMAP C04 776 0.4454 12.011 -777 opls_801 26 PMAP O05 777 -0.4516 15.999 -778 opls_802 26 PMAP O06 778 -0.3462 15.999 -779 opls_800 26 PMAP C07 779 -0.002 12.011 -780 opls_800 26 PMAP C08 780 0.1061 12.011 -781 opls_803 26 PMAP N09 781 -0.9059 14.007 -782 opls_806 26 PMAP C10 782 0.6392 12.011 -783 opls_801 26 PMAP O11 783 -0.38 15.999 -784 opls_806 26 PMAP C12 784 -0.1462 12.011 -785 opls_806 26 PMAP C13 785 -0.0674 12.011 -786 opls_806 26 PMAP C14 786 -0.1311 12.011 -787 opls_806 26 PMAP C15 787 -0.1331 12.011 -788 opls_806 26 PMAP C16 788 -0.0662 12.011 -789 opls_806 26 PMAP C17 789 -0.1502 12.011 -790 opls_806 26 PMAP C18 790 0.6374 12.011 -791 opls_801 26 PMAP O19 791 -0.3684 15.999 -792 opls_805 26 PMAP H01 792 0.1209 1.008 -793 opls_805 26 PMAP H02 793 0.1209 1.008 -794 opls_805 26 PMAP H03 794 0.1024 1.008 -795 opls_805 26 PMAP H04 795 0.1024 1.008 -796 opls_805 26 PMAP H05 796 0.1024 1.008 -797 opls_805 26 PMAP H06 797 0.1165 1.008 -798 opls_805 26 PMAP H07 798 0.1165 1.008 -799 opls_805 26 PMAP H08 799 0.147 1.008 -800 opls_805 26 PMAP H09 800 0.147 1.008 -801 opls_807 26 PMAP H10 801 0.181 1.008 -802 opls_807 26 PMAP H11 802 0.1632 1.008 -803 opls_807 26 PMAP H12 803 0.1632 1.008 -804 opls_807 26 PMAP H13 804 0.1809 1.008 -805 opls_800 27 PMAP C01 805 -0.1723 12.011 -806 opls_800 27 PMAP C02 806 -0.0197 12.011 -807 opls_800 27 PMAP C03 807 -0.2521 12.011 -808 opls_806 27 PMAP C04 808 0.4454 12.011 -809 opls_801 27 PMAP O05 809 -0.4516 15.999 -810 opls_802 27 PMAP O06 810 -0.3462 15.999 -811 opls_800 27 PMAP C07 811 -0.002 12.011 -812 opls_800 27 PMAP C08 812 0.1061 12.011 -813 opls_803 27 PMAP N09 813 -0.9059 14.007 -814 opls_806 27 PMAP C10 814 0.6392 12.011 -815 opls_801 27 PMAP O11 815 -0.38 15.999 -816 opls_806 27 PMAP C12 816 -0.1462 12.011 -817 opls_806 27 PMAP C13 817 -0.0674 12.011 -818 opls_806 27 PMAP C14 818 -0.1311 12.011 -819 opls_806 27 PMAP C15 819 -0.1331 12.011 -820 opls_806 27 PMAP C16 820 -0.0662 12.011 -821 opls_806 27 PMAP C17 821 -0.1502 12.011 -822 opls_806 27 PMAP C18 822 0.6374 12.011 -823 opls_801 27 PMAP O19 823 -0.3684 15.999 -824 opls_805 27 PMAP H01 824 0.1209 1.008 -825 opls_805 27 PMAP H02 825 0.1209 1.008 -826 opls_805 27 PMAP H03 826 0.1024 1.008 -827 opls_805 27 PMAP H04 827 0.1024 1.008 -828 opls_805 27 PMAP H05 828 0.1024 1.008 -829 opls_805 27 PMAP H06 829 0.1165 1.008 -830 opls_805 27 PMAP H07 830 0.1165 1.008 -831 opls_805 27 PMAP H08 831 0.147 1.008 -832 opls_805 27 PMAP H09 832 0.147 1.008 -833 opls_807 27 PMAP H10 833 0.181 1.008 -834 opls_807 27 PMAP H11 834 0.1632 1.008 -835 opls_807 27 PMAP H12 835 0.1632 1.008 -836 opls_807 27 PMAP H13 836 0.1809 1.008 -837 opls_800 28 PMAP C01 837 -0.1723 12.011 -838 opls_800 28 PMAP C02 838 -0.0197 12.011 -839 opls_800 28 PMAP C03 839 -0.2521 12.011 -840 opls_806 28 PMAP C04 840 0.4454 12.011 -841 opls_801 28 PMAP O05 841 -0.4516 15.999 -842 opls_802 28 PMAP O06 842 -0.3462 15.999 -843 opls_800 28 PMAP C07 843 -0.002 12.011 -844 opls_800 28 PMAP C08 844 0.1061 12.011 -845 opls_803 28 PMAP N09 845 -0.9059 14.007 -846 opls_806 28 PMAP C10 846 0.6392 12.011 -847 opls_801 28 PMAP O11 847 -0.38 15.999 -848 opls_806 28 PMAP C12 848 -0.1462 12.011 -849 opls_806 28 PMAP C13 849 -0.0674 12.011 -850 opls_806 28 PMAP C14 850 -0.1311 12.011 -851 opls_806 28 PMAP C15 851 -0.1331 12.011 -852 opls_806 28 PMAP C16 852 -0.0662 12.011 -853 opls_806 28 PMAP C17 853 -0.1502 12.011 -854 opls_806 28 PMAP C18 854 0.6374 12.011 -855 opls_801 28 PMAP O19 855 -0.3684 15.999 -856 opls_805 28 PMAP H01 856 0.1209 1.008 -857 opls_805 28 PMAP H02 857 0.1209 1.008 -858 opls_805 28 PMAP H03 858 0.1024 1.008 -859 opls_805 28 PMAP H04 859 0.1024 1.008 -860 opls_805 28 PMAP H05 860 0.1024 1.008 -861 opls_805 28 PMAP H06 861 0.1165 1.008 -862 opls_805 28 PMAP H07 862 0.1165 1.008 -863 opls_805 28 PMAP H08 863 0.147 1.008 -864 opls_805 28 PMAP H09 864 0.147 1.008 -865 opls_807 28 PMAP H10 865 0.181 1.008 -866 opls_807 28 PMAP H11 866 0.1632 1.008 -867 opls_807 28 PMAP H12 867 0.1632 1.008 -868 opls_807 28 PMAP H13 868 0.1809 1.008 -869 opls_800 29 PMAP C01 869 -0.1723 12.011 -870 opls_800 29 PMAP C02 870 -0.0197 12.011 -871 opls_800 29 PMAP C03 871 -0.2521 12.011 -872 opls_806 29 PMAP C04 872 0.4454 12.011 -873 opls_801 29 PMAP O05 873 -0.4516 15.999 -874 opls_802 29 PMAP O06 874 -0.3462 15.999 -875 opls_800 29 PMAP C07 875 -0.002 12.011 -876 opls_800 29 PMAP C08 876 0.1061 12.011 -877 opls_803 29 PMAP N09 877 -0.9059 14.007 -878 opls_806 29 PMAP C10 878 0.6392 12.011 -879 opls_801 29 PMAP O11 879 -0.38 15.999 -880 opls_806 29 PMAP C12 880 -0.1462 12.011 -881 opls_806 29 PMAP C13 881 -0.0674 12.011 -882 opls_806 29 PMAP C14 882 -0.1311 12.011 -883 opls_806 29 PMAP C15 883 -0.1331 12.011 -884 opls_806 29 PMAP C16 884 -0.0662 12.011 -885 opls_806 29 PMAP C17 885 -0.1502 12.011 -886 opls_806 29 PMAP C18 886 0.6374 12.011 -887 opls_801 29 PMAP O19 887 -0.3684 15.999 -888 opls_805 29 PMAP H01 888 0.1209 1.008 -889 opls_805 29 PMAP H02 889 0.1209 1.008 -890 opls_805 29 PMAP H03 890 0.1024 1.008 -891 opls_805 29 PMAP H04 891 0.1024 1.008 -892 opls_805 29 PMAP H05 892 0.1024 1.008 -893 opls_805 29 PMAP H06 893 0.1165 1.008 -894 opls_805 29 PMAP H07 894 0.1165 1.008 -895 opls_805 29 PMAP H08 895 0.147 1.008 -896 opls_805 29 PMAP H09 896 0.147 1.008 -897 opls_807 29 PMAP H10 897 0.181 1.008 -898 opls_807 29 PMAP H11 898 0.1632 1.008 -899 opls_807 29 PMAP H12 899 0.1632 1.008 -900 opls_807 29 PMAP H13 900 0.1809 1.008 -901 opls_800 30 PMAP C01 901 -0.1723 12.011 -902 opls_800 30 PMAP C02 902 -0.0197 12.011 -903 opls_800 30 PMAP C03 903 -0.2521 12.011 -904 opls_806 30 PMAP C04 904 0.4454 12.011 -905 opls_801 30 PMAP O05 905 -0.4516 15.999 -906 opls_802 30 PMAP O06 906 -0.3462 15.999 -907 opls_800 30 PMAP C07 907 -0.002 12.011 -908 opls_800 30 PMAP C08 908 0.1061 12.011 -909 opls_803 30 PMAP N09 909 -0.9059 14.007 -910 opls_806 30 PMAP C10 910 0.6392 12.011 -911 opls_801 30 PMAP O11 911 -0.38 15.999 -912 opls_806 30 PMAP C12 912 -0.1462 12.011 -913 opls_806 30 PMAP C13 913 -0.0674 12.011 -914 opls_806 30 PMAP C14 914 -0.1311 12.011 -915 opls_806 30 PMAP C15 915 -0.1331 12.011 -916 opls_806 30 PMAP C16 916 -0.0662 12.011 -917 opls_806 30 PMAP C17 917 -0.1502 12.011 -918 opls_806 30 PMAP C18 918 0.6374 12.011 -919 opls_801 30 PMAP O19 919 -0.3684 15.999 -920 opls_805 30 PMAP H01 920 0.1209 1.008 -921 opls_805 30 PMAP H02 921 0.1209 1.008 -922 opls_805 30 PMAP H03 922 0.1024 1.008 -923 opls_805 30 PMAP H04 923 0.1024 1.008 -924 opls_805 30 PMAP H05 924 0.1024 1.008 -925 opls_805 30 PMAP H06 925 0.1165 1.008 -926 opls_805 30 PMAP H07 926 0.1165 1.008 -927 opls_805 30 PMAP H08 927 0.147 1.008 -928 opls_805 30 PMAP H09 928 0.147 1.008 -929 opls_807 30 PMAP H10 929 0.181 1.008 -930 opls_807 30 PMAP H11 930 0.1632 1.008 -931 opls_807 30 PMAP H12 931 0.1632 1.008 -932 opls_807 30 PMAP H13 932 0.1809 1.008 -933 opls_800 31 PMAP C01 933 -0.1723 12.011 -934 opls_800 31 PMAP C02 934 -0.0197 12.011 -935 opls_800 31 PMAP C03 935 -0.2521 12.011 -936 opls_806 31 PMAP C04 936 0.4454 12.011 -937 opls_801 31 PMAP O05 937 -0.4516 15.999 -938 opls_802 31 PMAP O06 938 -0.3462 15.999 -939 opls_800 31 PMAP C07 939 -0.002 12.011 -940 opls_800 31 PMAP C08 940 0.1061 12.011 -941 opls_803 31 PMAP N09 941 -0.9059 14.007 -942 opls_806 31 PMAP C10 942 0.6392 12.011 -943 opls_801 31 PMAP O11 943 -0.38 15.999 -944 opls_806 31 PMAP C12 944 -0.1462 12.011 -945 opls_806 31 PMAP C13 945 -0.0674 12.011 -946 opls_806 31 PMAP C14 946 -0.1311 12.011 -947 opls_806 31 PMAP C15 947 -0.1331 12.011 -948 opls_806 31 PMAP C16 948 -0.0662 12.011 -949 opls_806 31 PMAP C17 949 -0.1502 12.011 -950 opls_806 31 PMAP C18 950 0.6374 12.011 -951 opls_801 31 PMAP O19 951 -0.3684 15.999 -952 opls_805 31 PMAP H01 952 0.1209 1.008 -953 opls_805 31 PMAP H02 953 0.1209 1.008 -954 opls_805 31 PMAP H03 954 0.1024 1.008 -955 opls_805 31 PMAP H04 955 0.1024 1.008 -956 opls_805 31 PMAP H05 956 0.1024 1.008 -957 opls_805 31 PMAP H06 957 0.1165 1.008 -958 opls_805 31 PMAP H07 958 0.1165 1.008 -959 opls_805 31 PMAP H08 959 0.147 1.008 -960 opls_805 31 PMAP H09 960 0.147 1.008 -961 opls_807 31 PMAP H10 961 0.181 1.008 -962 opls_807 31 PMAP H11 962 0.1632 1.008 -963 opls_807 31 PMAP H12 963 0.1632 1.008 -964 opls_807 31 PMAP H13 964 0.1809 1.008 -965 opls_800 32 CH3b C1 965 -0.2763 12.011 -966 opls_805 32 CH3b H2 966 0.0921 1.008 -967 opls_805 32 CH3b H3 967 0.0921 1.008 -968 opls_805 32 CH3b H4 968 0.0921 1.008 + 1 opls_135 1 CH3 C1 1 -0.2451 12.011 + 2 opls_140 1 CH3 H2 2 0.0817 1.008 + 3 opls_140 1 CH3 H3 3 0.0817 1.008 + 4 opls_140 1 CH3 H4 4 0.0817 1.008 + 5 opls_135 2 PMAP C01 5 -0.1723 12.011 + 6 opls_135 2 PMAP C02 6 -0.0197 12.011 + 7 opls_135 2 PMAP C03 7 -0.2521 12.011 + 8 opls_145 2 PMAP C04 8 0.4454 12.011 + 9 opls_002 2 PMAP O05 9 -0.4516 15.999 + 10 opls_179 2 PMAP O06 10 -0.3462 15.999 + 11 opls_135 2 PMAP C07 11 -0.002 12.011 + 12 opls_135 2 PMAP C08 12 0.1061 12.011 + 13 opls_003 2 PMAP N09 13 -0.9059 14.007 + 14 opls_145 2 PMAP C10 14 0.6392 12.011 + 15 opls_002 2 PMAP O11 15 -0.38 15.999 + 16 opls_145 2 PMAP C12 16 -0.1462 12.011 + 17 opls_145 2 PMAP C13 17 -0.0674 12.011 + 18 opls_145 2 PMAP C14 18 -0.1311 12.011 + 19 opls_145 2 PMAP C15 19 -0.1331 12.011 + 20 opls_145 2 PMAP C16 20 -0.0662 12.011 + 21 opls_145 2 PMAP C17 21 -0.1502 12.011 + 22 opls_145 2 PMAP C18 22 0.6374 12.011 + 23 opls_002 2 PMAP O19 23 -0.3684 15.999 + 24 opls_140 2 PMAP H01 24 0.1209 1.008 + 25 opls_140 2 PMAP H02 25 0.1209 1.008 + 26 opls_140 2 PMAP H03 26 0.1024 1.008 + 27 opls_140 2 PMAP H04 27 0.1024 1.008 + 28 opls_140 2 PMAP H05 28 0.1024 1.008 + 29 opls_140 2 PMAP H06 29 0.1165 1.008 + 30 opls_140 2 PMAP H07 30 0.1165 1.008 + 31 opls_140 2 PMAP H08 31 0.147 1.008 + 32 opls_140 2 PMAP H09 32 0.147 1.008 + 33 opls_146 2 PMAP H10 33 0.181 1.008 + 34 opls_146 2 PMAP H11 34 0.1632 1.008 + 35 opls_146 2 PMAP H12 35 0.1632 1.008 + 36 opls_146 2 PMAP H13 36 0.1809 1.008 + 37 opls_135 3 PMAP C01 37 -0.1723 12.011 + 38 opls_135 3 PMAP C02 38 -0.0197 12.011 + 39 opls_135 3 PMAP C03 39 -0.2521 12.011 + 40 opls_145 3 PMAP C04 40 0.4454 12.011 + 41 opls_002 3 PMAP O05 41 -0.4516 15.999 + 42 opls_179 3 PMAP O06 42 -0.3462 15.999 + 43 opls_135 3 PMAP C07 43 -0.002 12.011 + 44 opls_135 3 PMAP C08 44 0.1061 12.011 + 45 opls_003 3 PMAP N09 45 -0.9059 14.007 + 46 opls_145 3 PMAP C10 46 0.6392 12.011 + 47 opls_002 3 PMAP O11 47 -0.38 15.999 + 48 opls_145 3 PMAP C12 48 -0.1462 12.011 + 49 opls_145 3 PMAP C13 49 -0.0674 12.011 + 50 opls_145 3 PMAP C14 50 -0.1311 12.011 + 51 opls_145 3 PMAP C15 51 -0.1331 12.011 + 52 opls_145 3 PMAP C16 52 -0.0662 12.011 + 53 opls_145 3 PMAP C17 53 -0.1502 12.011 + 54 opls_145 3 PMAP C18 54 0.6374 12.011 + 55 opls_002 3 PMAP O19 55 -0.3684 15.999 + 56 opls_140 3 PMAP H01 56 0.1209 1.008 + 57 opls_140 3 PMAP H02 57 0.1209 1.008 + 58 opls_140 3 PMAP H03 58 0.1024 1.008 + 59 opls_140 3 PMAP H04 59 0.1024 1.008 + 60 opls_140 3 PMAP H05 60 0.1024 1.008 + 61 opls_140 3 PMAP H06 61 0.1165 1.008 + 62 opls_140 3 PMAP H07 62 0.1165 1.008 + 63 opls_140 3 PMAP H08 63 0.147 1.008 + 64 opls_140 3 PMAP H09 64 0.147 1.008 + 65 opls_146 3 PMAP H10 65 0.181 1.008 + 66 opls_146 3 PMAP H11 66 0.1632 1.008 + 67 opls_146 3 PMAP H12 67 0.1632 1.008 + 68 opls_146 3 PMAP H13 68 0.1809 1.008 + 69 opls_135 4 PMAP C01 69 -0.1723 12.011 + 70 opls_135 4 PMAP C02 70 -0.0197 12.011 + 71 opls_135 4 PMAP C03 71 -0.2521 12.011 + 72 opls_145 4 PMAP C04 72 0.4454 12.011 + 73 opls_002 4 PMAP O05 73 -0.4516 15.999 + 74 opls_179 4 PMAP O06 74 -0.3462 15.999 + 75 opls_135 4 PMAP C07 75 -0.002 12.011 + 76 opls_135 4 PMAP C08 76 0.1061 12.011 + 77 opls_003 4 PMAP N09 77 -0.9059 14.007 + 78 opls_145 4 PMAP C10 78 0.6392 12.011 + 79 opls_002 4 PMAP O11 79 -0.38 15.999 + 80 opls_145 4 PMAP C12 80 -0.1462 12.011 + 81 opls_145 4 PMAP C13 81 -0.0674 12.011 + 82 opls_145 4 PMAP C14 82 -0.1311 12.011 + 83 opls_145 4 PMAP C15 83 -0.1331 12.011 + 84 opls_145 4 PMAP C16 84 -0.0662 12.011 + 85 opls_145 4 PMAP C17 85 -0.1502 12.011 + 86 opls_145 4 PMAP C18 86 0.6374 12.011 + 87 opls_002 4 PMAP O19 87 -0.3684 15.999 + 88 opls_140 4 PMAP H01 88 0.1209 1.008 + 89 opls_140 4 PMAP H02 89 0.1209 1.008 + 90 opls_140 4 PMAP H03 90 0.1024 1.008 + 91 opls_140 4 PMAP H04 91 0.1024 1.008 + 92 opls_140 4 PMAP H05 92 0.1024 1.008 + 93 opls_140 4 PMAP H06 93 0.1165 1.008 + 94 opls_140 4 PMAP H07 94 0.1165 1.008 + 95 opls_140 4 PMAP H08 95 0.147 1.008 + 96 opls_140 4 PMAP H09 96 0.147 1.008 + 97 opls_146 4 PMAP H10 97 0.181 1.008 + 98 opls_146 4 PMAP H11 98 0.1632 1.008 + 99 opls_146 4 PMAP H12 99 0.1632 1.008 +100 opls_146 4 PMAP H13 100 0.1809 1.008 +101 opls_135 5 PMAP C01 101 -0.1723 12.011 +102 opls_135 5 PMAP C02 102 -0.0197 12.011 +103 opls_135 5 PMAP C03 103 -0.2521 12.011 +104 opls_145 5 PMAP C04 104 0.4454 12.011 +105 opls_002 5 PMAP O05 105 -0.4516 15.999 +106 opls_179 5 PMAP O06 106 -0.3462 15.999 +107 opls_135 5 PMAP C07 107 -0.002 12.011 +108 opls_135 5 PMAP C08 108 0.1061 12.011 +109 opls_003 5 PMAP N09 109 -0.9059 14.007 +110 opls_145 5 PMAP C10 110 0.6392 12.011 +111 opls_002 5 PMAP O11 111 -0.38 15.999 +112 opls_145 5 PMAP C12 112 -0.1462 12.011 +113 opls_145 5 PMAP C13 113 -0.0674 12.011 +114 opls_145 5 PMAP C14 114 -0.1311 12.011 +115 opls_145 5 PMAP C15 115 -0.1331 12.011 +116 opls_145 5 PMAP C16 116 -0.0662 12.011 +117 opls_145 5 PMAP C17 117 -0.1502 12.011 +118 opls_145 5 PMAP C18 118 0.6374 12.011 +119 opls_002 5 PMAP O19 119 -0.3684 15.999 +120 opls_140 5 PMAP H01 120 0.1209 1.008 +121 opls_140 5 PMAP H02 121 0.1209 1.008 +122 opls_140 5 PMAP H03 122 0.1024 1.008 +123 opls_140 5 PMAP H04 123 0.1024 1.008 +124 opls_140 5 PMAP H05 124 0.1024 1.008 +125 opls_140 5 PMAP H06 125 0.1165 1.008 +126 opls_140 5 PMAP H07 126 0.1165 1.008 +127 opls_140 5 PMAP H08 127 0.147 1.008 +128 opls_140 5 PMAP H09 128 0.147 1.008 +129 opls_146 5 PMAP H10 129 0.181 1.008 +130 opls_146 5 PMAP H11 130 0.1632 1.008 +131 opls_146 5 PMAP H12 131 0.1632 1.008 +132 opls_146 5 PMAP H13 132 0.1809 1.008 +133 opls_135 6 PMAP C01 133 -0.1723 12.011 +134 opls_135 6 PMAP C02 134 -0.0197 12.011 +135 opls_135 6 PMAP C03 135 -0.2521 12.011 +136 opls_145 6 PMAP C04 136 0.4454 12.011 +137 opls_002 6 PMAP O05 137 -0.4516 15.999 +138 opls_179 6 PMAP O06 138 -0.3462 15.999 +139 opls_135 6 PMAP C07 139 -0.002 12.011 +140 opls_135 6 PMAP C08 140 0.1061 12.011 +141 opls_003 6 PMAP N09 141 -0.9059 14.007 +142 opls_145 6 PMAP C10 142 0.6392 12.011 +143 opls_002 6 PMAP O11 143 -0.38 15.999 +144 opls_145 6 PMAP C12 144 -0.1462 12.011 +145 opls_145 6 PMAP C13 145 -0.0674 12.011 +146 opls_145 6 PMAP C14 146 -0.1311 12.011 +147 opls_145 6 PMAP C15 147 -0.1331 12.011 +148 opls_145 6 PMAP C16 148 -0.0662 12.011 +149 opls_145 6 PMAP C17 149 -0.1502 12.011 +150 opls_145 6 PMAP C18 150 0.6374 12.011 +151 opls_002 6 PMAP O19 151 -0.3684 15.999 +152 opls_140 6 PMAP H01 152 0.1209 1.008 +153 opls_140 6 PMAP H02 153 0.1209 1.008 +154 opls_140 6 PMAP H03 154 0.1024 1.008 +155 opls_140 6 PMAP H04 155 0.1024 1.008 +156 opls_140 6 PMAP H05 156 0.1024 1.008 +157 opls_140 6 PMAP H06 157 0.1165 1.008 +158 opls_140 6 PMAP H07 158 0.1165 1.008 +159 opls_140 6 PMAP H08 159 0.147 1.008 +160 opls_140 6 PMAP H09 160 0.147 1.008 +161 opls_146 6 PMAP H10 161 0.181 1.008 +162 opls_146 6 PMAP H11 162 0.1632 1.008 +163 opls_146 6 PMAP H12 163 0.1632 1.008 +164 opls_146 6 PMAP H13 164 0.1809 1.008 +165 opls_135 7 PMAP C01 165 -0.1723 12.011 +166 opls_135 7 PMAP C02 166 -0.0197 12.011 +167 opls_135 7 PMAP C03 167 -0.2521 12.011 +168 opls_145 7 PMAP C04 168 0.4454 12.011 +169 opls_002 7 PMAP O05 169 -0.4516 15.999 +170 opls_179 7 PMAP O06 170 -0.3462 15.999 +171 opls_135 7 PMAP C07 171 -0.002 12.011 +172 opls_135 7 PMAP C08 172 0.1061 12.011 +173 opls_003 7 PMAP N09 173 -0.9059 14.007 +174 opls_145 7 PMAP C10 174 0.6392 12.011 +175 opls_002 7 PMAP O11 175 -0.38 15.999 +176 opls_145 7 PMAP C12 176 -0.1462 12.011 +177 opls_145 7 PMAP C13 177 -0.0674 12.011 +178 opls_145 7 PMAP C14 178 -0.1311 12.011 +179 opls_145 7 PMAP C15 179 -0.1331 12.011 +180 opls_145 7 PMAP C16 180 -0.0662 12.011 +181 opls_145 7 PMAP C17 181 -0.1502 12.011 +182 opls_145 7 PMAP C18 182 0.6374 12.011 +183 opls_002 7 PMAP O19 183 -0.3684 15.999 +184 opls_140 7 PMAP H01 184 0.1209 1.008 +185 opls_140 7 PMAP H02 185 0.1209 1.008 +186 opls_140 7 PMAP H03 186 0.1024 1.008 +187 opls_140 7 PMAP H04 187 0.1024 1.008 +188 opls_140 7 PMAP H05 188 0.1024 1.008 +189 opls_140 7 PMAP H06 189 0.1165 1.008 +190 opls_140 7 PMAP H07 190 0.1165 1.008 +191 opls_140 7 PMAP H08 191 0.147 1.008 +192 opls_140 7 PMAP H09 192 0.147 1.008 +193 opls_146 7 PMAP H10 193 0.181 1.008 +194 opls_146 7 PMAP H11 194 0.1632 1.008 +195 opls_146 7 PMAP H12 195 0.1632 1.008 +196 opls_146 7 PMAP H13 196 0.1809 1.008 +197 opls_135 8 PMAP C01 197 -0.1723 12.011 +198 opls_135 8 PMAP C02 198 -0.0197 12.011 +199 opls_135 8 PMAP C03 199 -0.2521 12.011 +200 opls_145 8 PMAP C04 200 0.4454 12.011 +201 opls_002 8 PMAP O05 201 -0.4516 15.999 +202 opls_179 8 PMAP O06 202 -0.3462 15.999 +203 opls_135 8 PMAP C07 203 -0.002 12.011 +204 opls_135 8 PMAP C08 204 0.1061 12.011 +205 opls_003 8 PMAP N09 205 -0.9059 14.007 +206 opls_145 8 PMAP C10 206 0.6392 12.011 +207 opls_002 8 PMAP O11 207 -0.38 15.999 +208 opls_145 8 PMAP C12 208 -0.1462 12.011 +209 opls_145 8 PMAP C13 209 -0.0674 12.011 +210 opls_145 8 PMAP C14 210 -0.1311 12.011 +211 opls_145 8 PMAP C15 211 -0.1331 12.011 +212 opls_145 8 PMAP C16 212 -0.0662 12.011 +213 opls_145 8 PMAP C17 213 -0.1502 12.011 +214 opls_145 8 PMAP C18 214 0.6374 12.011 +215 opls_002 8 PMAP O19 215 -0.3684 15.999 +216 opls_140 8 PMAP H01 216 0.1209 1.008 +217 opls_140 8 PMAP H02 217 0.1209 1.008 +218 opls_140 8 PMAP H03 218 0.1024 1.008 +219 opls_140 8 PMAP H04 219 0.1024 1.008 +220 opls_140 8 PMAP H05 220 0.1024 1.008 +221 opls_140 8 PMAP H06 221 0.1165 1.008 +222 opls_140 8 PMAP H07 222 0.1165 1.008 +223 opls_140 8 PMAP H08 223 0.147 1.008 +224 opls_140 8 PMAP H09 224 0.147 1.008 +225 opls_146 8 PMAP H10 225 0.181 1.008 +226 opls_146 8 PMAP H11 226 0.1632 1.008 +227 opls_146 8 PMAP H12 227 0.1632 1.008 +228 opls_146 8 PMAP H13 228 0.1809 1.008 +229 opls_135 9 PMAP C01 229 -0.1723 12.011 +230 opls_135 9 PMAP C02 230 -0.0197 12.011 +231 opls_135 9 PMAP C03 231 -0.2521 12.011 +232 opls_145 9 PMAP C04 232 0.4454 12.011 +233 opls_002 9 PMAP O05 233 -0.4516 15.999 +234 opls_179 9 PMAP O06 234 -0.3462 15.999 +235 opls_135 9 PMAP C07 235 -0.002 12.011 +236 opls_135 9 PMAP C08 236 0.1061 12.011 +237 opls_003 9 PMAP N09 237 -0.9059 14.007 +238 opls_145 9 PMAP C10 238 0.6392 12.011 +239 opls_002 9 PMAP O11 239 -0.38 15.999 +240 opls_145 9 PMAP C12 240 -0.1462 12.011 +241 opls_145 9 PMAP C13 241 -0.0674 12.011 +242 opls_145 9 PMAP C14 242 -0.1311 12.011 +243 opls_145 9 PMAP C15 243 -0.1331 12.011 +244 opls_145 9 PMAP C16 244 -0.0662 12.011 +245 opls_145 9 PMAP C17 245 -0.1502 12.011 +246 opls_145 9 PMAP C18 246 0.6374 12.011 +247 opls_002 9 PMAP O19 247 -0.3684 15.999 +248 opls_140 9 PMAP H01 248 0.1209 1.008 +249 opls_140 9 PMAP H02 249 0.1209 1.008 +250 opls_140 9 PMAP H03 250 0.1024 1.008 +251 opls_140 9 PMAP H04 251 0.1024 1.008 +252 opls_140 9 PMAP H05 252 0.1024 1.008 +253 opls_140 9 PMAP H06 253 0.1165 1.008 +254 opls_140 9 PMAP H07 254 0.1165 1.008 +255 opls_140 9 PMAP H08 255 0.147 1.008 +256 opls_140 9 PMAP H09 256 0.147 1.008 +257 opls_146 9 PMAP H10 257 0.181 1.008 +258 opls_146 9 PMAP H11 258 0.1632 1.008 +259 opls_146 9 PMAP H12 259 0.1632 1.008 +260 opls_146 9 PMAP H13 260 0.1809 1.008 +261 opls_135 10 PMAP C01 261 -0.1723 12.011 +262 opls_135 10 PMAP C02 262 -0.0197 12.011 +263 opls_135 10 PMAP C03 263 -0.2521 12.011 +264 opls_145 10 PMAP C04 264 0.4454 12.011 +265 opls_002 10 PMAP O05 265 -0.4516 15.999 +266 opls_179 10 PMAP O06 266 -0.3462 15.999 +267 opls_135 10 PMAP C07 267 -0.002 12.011 +268 opls_135 10 PMAP C08 268 0.1061 12.011 +269 opls_003 10 PMAP N09 269 -0.9059 14.007 +270 opls_145 10 PMAP C10 270 0.6392 12.011 +271 opls_002 10 PMAP O11 271 -0.38 15.999 +272 opls_145 10 PMAP C12 272 -0.1462 12.011 +273 opls_145 10 PMAP C13 273 -0.0674 12.011 +274 opls_145 10 PMAP C14 274 -0.1311 12.011 +275 opls_145 10 PMAP C15 275 -0.1331 12.011 +276 opls_145 10 PMAP C16 276 -0.0662 12.011 +277 opls_145 10 PMAP C17 277 -0.1502 12.011 +278 opls_145 10 PMAP C18 278 0.6374 12.011 +279 opls_002 10 PMAP O19 279 -0.3684 15.999 +280 opls_140 10 PMAP H01 280 0.1209 1.008 +281 opls_140 10 PMAP H02 281 0.1209 1.008 +282 opls_140 10 PMAP H03 282 0.1024 1.008 +283 opls_140 10 PMAP H04 283 0.1024 1.008 +284 opls_140 10 PMAP H05 284 0.1024 1.008 +285 opls_140 10 PMAP H06 285 0.1165 1.008 +286 opls_140 10 PMAP H07 286 0.1165 1.008 +287 opls_140 10 PMAP H08 287 0.147 1.008 +288 opls_140 10 PMAP H09 288 0.147 1.008 +289 opls_146 10 PMAP H10 289 0.181 1.008 +290 opls_146 10 PMAP H11 290 0.1632 1.008 +291 opls_146 10 PMAP H12 291 0.1632 1.008 +292 opls_146 10 PMAP H13 292 0.1809 1.008 +293 opls_135 11 PMAP C01 293 -0.1723 12.011 +294 opls_135 11 PMAP C02 294 -0.0197 12.011 +295 opls_135 11 PMAP C03 295 -0.2521 12.011 +296 opls_145 11 PMAP C04 296 0.4454 12.011 +297 opls_002 11 PMAP O05 297 -0.4516 15.999 +298 opls_179 11 PMAP O06 298 -0.3462 15.999 +299 opls_135 11 PMAP C07 299 -0.002 12.011 +300 opls_135 11 PMAP C08 300 0.1061 12.011 +301 opls_003 11 PMAP N09 301 -0.9059 14.007 +302 opls_145 11 PMAP C10 302 0.6392 12.011 +303 opls_002 11 PMAP O11 303 -0.38 15.999 +304 opls_145 11 PMAP C12 304 -0.1462 12.011 +305 opls_145 11 PMAP C13 305 -0.0674 12.011 +306 opls_145 11 PMAP C14 306 -0.1311 12.011 +307 opls_145 11 PMAP C15 307 -0.1331 12.011 +308 opls_145 11 PMAP C16 308 -0.0662 12.011 +309 opls_145 11 PMAP C17 309 -0.1502 12.011 +310 opls_145 11 PMAP C18 310 0.6374 12.011 +311 opls_002 11 PMAP O19 311 -0.3684 15.999 +312 opls_140 11 PMAP H01 312 0.1209 1.008 +313 opls_140 11 PMAP H02 313 0.1209 1.008 +314 opls_140 11 PMAP H03 314 0.1024 1.008 +315 opls_140 11 PMAP H04 315 0.1024 1.008 +316 opls_140 11 PMAP H05 316 0.1024 1.008 +317 opls_140 11 PMAP H06 317 0.1165 1.008 +318 opls_140 11 PMAP H07 318 0.1165 1.008 +319 opls_140 11 PMAP H08 319 0.147 1.008 +320 opls_140 11 PMAP H09 320 0.147 1.008 +321 opls_146 11 PMAP H10 321 0.181 1.008 +322 opls_146 11 PMAP H11 322 0.1632 1.008 +323 opls_146 11 PMAP H12 323 0.1632 1.008 +324 opls_146 11 PMAP H13 324 0.1809 1.008 +325 opls_135 12 PMAP C01 325 -0.1723 12.011 +326 opls_135 12 PMAP C02 326 -0.0197 12.011 +327 opls_135 12 PMAP C03 327 -0.2521 12.011 +328 opls_145 12 PMAP C04 328 0.4454 12.011 +329 opls_002 12 PMAP O05 329 -0.4516 15.999 +330 opls_179 12 PMAP O06 330 -0.3462 15.999 +331 opls_135 12 PMAP C07 331 -0.002 12.011 +332 opls_135 12 PMAP C08 332 0.1061 12.011 +333 opls_003 12 PMAP N09 333 -0.9059 14.007 +334 opls_145 12 PMAP C10 334 0.6392 12.011 +335 opls_002 12 PMAP O11 335 -0.38 15.999 +336 opls_145 12 PMAP C12 336 -0.1462 12.011 +337 opls_145 12 PMAP C13 337 -0.0674 12.011 +338 opls_145 12 PMAP C14 338 -0.1311 12.011 +339 opls_145 12 PMAP C15 339 -0.1331 12.011 +340 opls_145 12 PMAP C16 340 -0.0662 12.011 +341 opls_145 12 PMAP C17 341 -0.1502 12.011 +342 opls_145 12 PMAP C18 342 0.6374 12.011 +343 opls_002 12 PMAP O19 343 -0.3684 15.999 +344 opls_140 12 PMAP H01 344 0.1209 1.008 +345 opls_140 12 PMAP H02 345 0.1209 1.008 +346 opls_140 12 PMAP H03 346 0.1024 1.008 +347 opls_140 12 PMAP H04 347 0.1024 1.008 +348 opls_140 12 PMAP H05 348 0.1024 1.008 +349 opls_140 12 PMAP H06 349 0.1165 1.008 +350 opls_140 12 PMAP H07 350 0.1165 1.008 +351 opls_140 12 PMAP H08 351 0.147 1.008 +352 opls_140 12 PMAP H09 352 0.147 1.008 +353 opls_146 12 PMAP H10 353 0.181 1.008 +354 opls_146 12 PMAP H11 354 0.1632 1.008 +355 opls_146 12 PMAP H12 355 0.1632 1.008 +356 opls_146 12 PMAP H13 356 0.1809 1.008 +357 opls_135 13 PMAP C01 357 -0.1723 12.011 +358 opls_135 13 PMAP C02 358 -0.0197 12.011 +359 opls_135 13 PMAP C03 359 -0.2521 12.011 +360 opls_145 13 PMAP C04 360 0.4454 12.011 +361 opls_002 13 PMAP O05 361 -0.4516 15.999 +362 opls_179 13 PMAP O06 362 -0.3462 15.999 +363 opls_135 13 PMAP C07 363 -0.002 12.011 +364 opls_135 13 PMAP C08 364 0.1061 12.011 +365 opls_003 13 PMAP N09 365 -0.9059 14.007 +366 opls_145 13 PMAP C10 366 0.6392 12.011 +367 opls_002 13 PMAP O11 367 -0.38 15.999 +368 opls_145 13 PMAP C12 368 -0.1462 12.011 +369 opls_145 13 PMAP C13 369 -0.0674 12.011 +370 opls_145 13 PMAP C14 370 -0.1311 12.011 +371 opls_145 13 PMAP C15 371 -0.1331 12.011 +372 opls_145 13 PMAP C16 372 -0.0662 12.011 +373 opls_145 13 PMAP C17 373 -0.1502 12.011 +374 opls_145 13 PMAP C18 374 0.6374 12.011 +375 opls_002 13 PMAP O19 375 -0.3684 15.999 +376 opls_140 13 PMAP H01 376 0.1209 1.008 +377 opls_140 13 PMAP H02 377 0.1209 1.008 +378 opls_140 13 PMAP H03 378 0.1024 1.008 +379 opls_140 13 PMAP H04 379 0.1024 1.008 +380 opls_140 13 PMAP H05 380 0.1024 1.008 +381 opls_140 13 PMAP H06 381 0.1165 1.008 +382 opls_140 13 PMAP H07 382 0.1165 1.008 +383 opls_140 13 PMAP H08 383 0.147 1.008 +384 opls_140 13 PMAP H09 384 0.147 1.008 +385 opls_146 13 PMAP H10 385 0.181 1.008 +386 opls_146 13 PMAP H11 386 0.1632 1.008 +387 opls_146 13 PMAP H12 387 0.1632 1.008 +388 opls_146 13 PMAP H13 388 0.1809 1.008 +389 opls_135 14 PMAP C01 389 -0.1723 12.011 +390 opls_135 14 PMAP C02 390 -0.0197 12.011 +391 opls_135 14 PMAP C03 391 -0.2521 12.011 +392 opls_145 14 PMAP C04 392 0.4454 12.011 +393 opls_002 14 PMAP O05 393 -0.4516 15.999 +394 opls_179 14 PMAP O06 394 -0.3462 15.999 +395 opls_135 14 PMAP C07 395 -0.002 12.011 +396 opls_135 14 PMAP C08 396 0.1061 12.011 +397 opls_003 14 PMAP N09 397 -0.9059 14.007 +398 opls_145 14 PMAP C10 398 0.6392 12.011 +399 opls_002 14 PMAP O11 399 -0.38 15.999 +400 opls_145 14 PMAP C12 400 -0.1462 12.011 +401 opls_145 14 PMAP C13 401 -0.0674 12.011 +402 opls_145 14 PMAP C14 402 -0.1311 12.011 +403 opls_145 14 PMAP C15 403 -0.1331 12.011 +404 opls_145 14 PMAP C16 404 -0.0662 12.011 +405 opls_145 14 PMAP C17 405 -0.1502 12.011 +406 opls_145 14 PMAP C18 406 0.6374 12.011 +407 opls_002 14 PMAP O19 407 -0.3684 15.999 +408 opls_140 14 PMAP H01 408 0.1209 1.008 +409 opls_140 14 PMAP H02 409 0.1209 1.008 +410 opls_140 14 PMAP H03 410 0.1024 1.008 +411 opls_140 14 PMAP H04 411 0.1024 1.008 +412 opls_140 14 PMAP H05 412 0.1024 1.008 +413 opls_140 14 PMAP H06 413 0.1165 1.008 +414 opls_140 14 PMAP H07 414 0.1165 1.008 +415 opls_140 14 PMAP H08 415 0.147 1.008 +416 opls_140 14 PMAP H09 416 0.147 1.008 +417 opls_146 14 PMAP H10 417 0.181 1.008 +418 opls_146 14 PMAP H11 418 0.1632 1.008 +419 opls_146 14 PMAP H12 419 0.1632 1.008 +420 opls_146 14 PMAP H13 420 0.1809 1.008 +421 opls_135 15 PMAP C01 421 -0.1723 12.011 +422 opls_135 15 PMAP C02 422 -0.0197 12.011 +423 opls_135 15 PMAP C03 423 -0.2521 12.011 +424 opls_145 15 PMAP C04 424 0.4454 12.011 +425 opls_002 15 PMAP O05 425 -0.4516 15.999 +426 opls_179 15 PMAP O06 426 -0.3462 15.999 +427 opls_135 15 PMAP C07 427 -0.002 12.011 +428 opls_135 15 PMAP C08 428 0.1061 12.011 +429 opls_003 15 PMAP N09 429 -0.9059 14.007 +430 opls_145 15 PMAP C10 430 0.6392 12.011 +431 opls_002 15 PMAP O11 431 -0.38 15.999 +432 opls_145 15 PMAP C12 432 -0.1462 12.011 +433 opls_145 15 PMAP C13 433 -0.0674 12.011 +434 opls_145 15 PMAP C14 434 -0.1311 12.011 +435 opls_145 15 PMAP C15 435 -0.1331 12.011 +436 opls_145 15 PMAP C16 436 -0.0662 12.011 +437 opls_145 15 PMAP C17 437 -0.1502 12.011 +438 opls_145 15 PMAP C18 438 0.6374 12.011 +439 opls_002 15 PMAP O19 439 -0.3684 15.999 +440 opls_140 15 PMAP H01 440 0.1209 1.008 +441 opls_140 15 PMAP H02 441 0.1209 1.008 +442 opls_140 15 PMAP H03 442 0.1024 1.008 +443 opls_140 15 PMAP H04 443 0.1024 1.008 +444 opls_140 15 PMAP H05 444 0.1024 1.008 +445 opls_140 15 PMAP H06 445 0.1165 1.008 +446 opls_140 15 PMAP H07 446 0.1165 1.008 +447 opls_140 15 PMAP H08 447 0.147 1.008 +448 opls_140 15 PMAP H09 448 0.147 1.008 +449 opls_146 15 PMAP H10 449 0.181 1.008 +450 opls_146 15 PMAP H11 450 0.1632 1.008 +451 opls_146 15 PMAP H12 451 0.1632 1.008 +452 opls_146 15 PMAP H13 452 0.1809 1.008 +453 opls_135 16 PMAP C01 453 -0.1723 12.011 +454 opls_135 16 PMAP C02 454 -0.0197 12.011 +455 opls_135 16 PMAP C03 455 -0.2521 12.011 +456 opls_145 16 PMAP C04 456 0.4454 12.011 +457 opls_002 16 PMAP O05 457 -0.4516 15.999 +458 opls_179 16 PMAP O06 458 -0.3462 15.999 +459 opls_135 16 PMAP C07 459 -0.002 12.011 +460 opls_135 16 PMAP C08 460 0.1061 12.011 +461 opls_003 16 PMAP N09 461 -0.9059 14.007 +462 opls_145 16 PMAP C10 462 0.6392 12.011 +463 opls_002 16 PMAP O11 463 -0.38 15.999 +464 opls_145 16 PMAP C12 464 -0.1462 12.011 +465 opls_145 16 PMAP C13 465 -0.0674 12.011 +466 opls_145 16 PMAP C14 466 -0.1311 12.011 +467 opls_145 16 PMAP C15 467 -0.1331 12.011 +468 opls_145 16 PMAP C16 468 -0.0662 12.011 +469 opls_145 16 PMAP C17 469 -0.1502 12.011 +470 opls_145 16 PMAP C18 470 0.6374 12.011 +471 opls_002 16 PMAP O19 471 -0.3684 15.999 +472 opls_140 16 PMAP H01 472 0.1209 1.008 +473 opls_140 16 PMAP H02 473 0.1209 1.008 +474 opls_140 16 PMAP H03 474 0.1024 1.008 +475 opls_140 16 PMAP H04 475 0.1024 1.008 +476 opls_140 16 PMAP H05 476 0.1024 1.008 +477 opls_140 16 PMAP H06 477 0.1165 1.008 +478 opls_140 16 PMAP H07 478 0.1165 1.008 +479 opls_140 16 PMAP H08 479 0.147 1.008 +480 opls_140 16 PMAP H09 480 0.147 1.008 +481 opls_146 16 PMAP H10 481 0.181 1.008 +482 opls_146 16 PMAP H11 482 0.1632 1.008 +483 opls_146 16 PMAP H12 483 0.1632 1.008 +484 opls_146 16 PMAP H13 484 0.1809 1.008 +485 opls_135 17 PMAP C01 485 -0.1723 12.011 +486 opls_135 17 PMAP C02 486 -0.0197 12.011 +487 opls_135 17 PMAP C03 487 -0.2521 12.011 +488 opls_145 17 PMAP C04 488 0.4454 12.011 +489 opls_002 17 PMAP O05 489 -0.4516 15.999 +490 opls_179 17 PMAP O06 490 -0.3462 15.999 +491 opls_135 17 PMAP C07 491 -0.002 12.011 +492 opls_135 17 PMAP C08 492 0.1061 12.011 +493 opls_003 17 PMAP N09 493 -0.9059 14.007 +494 opls_145 17 PMAP C10 494 0.6392 12.011 +495 opls_002 17 PMAP O11 495 -0.38 15.999 +496 opls_145 17 PMAP C12 496 -0.1462 12.011 +497 opls_145 17 PMAP C13 497 -0.0674 12.011 +498 opls_145 17 PMAP C14 498 -0.1311 12.011 +499 opls_145 17 PMAP C15 499 -0.1331 12.011 +500 opls_145 17 PMAP C16 500 -0.0662 12.011 +501 opls_145 17 PMAP C17 501 -0.1502 12.011 +502 opls_145 17 PMAP C18 502 0.6374 12.011 +503 opls_002 17 PMAP O19 503 -0.3684 15.999 +504 opls_140 17 PMAP H01 504 0.1209 1.008 +505 opls_140 17 PMAP H02 505 0.1209 1.008 +506 opls_140 17 PMAP H03 506 0.1024 1.008 +507 opls_140 17 PMAP H04 507 0.1024 1.008 +508 opls_140 17 PMAP H05 508 0.1024 1.008 +509 opls_140 17 PMAP H06 509 0.1165 1.008 +510 opls_140 17 PMAP H07 510 0.1165 1.008 +511 opls_140 17 PMAP H08 511 0.147 1.008 +512 opls_140 17 PMAP H09 512 0.147 1.008 +513 opls_146 17 PMAP H10 513 0.181 1.008 +514 opls_146 17 PMAP H11 514 0.1632 1.008 +515 opls_146 17 PMAP H12 515 0.1632 1.008 +516 opls_146 17 PMAP H13 516 0.1809 1.008 +517 opls_135 18 PMAP C01 517 -0.1723 12.011 +518 opls_135 18 PMAP C02 518 -0.0197 12.011 +519 opls_135 18 PMAP C03 519 -0.2521 12.011 +520 opls_145 18 PMAP C04 520 0.4454 12.011 +521 opls_002 18 PMAP O05 521 -0.4516 15.999 +522 opls_179 18 PMAP O06 522 -0.3462 15.999 +523 opls_135 18 PMAP C07 523 -0.002 12.011 +524 opls_135 18 PMAP C08 524 0.1061 12.011 +525 opls_003 18 PMAP N09 525 -0.9059 14.007 +526 opls_145 18 PMAP C10 526 0.6392 12.011 +527 opls_002 18 PMAP O11 527 -0.38 15.999 +528 opls_145 18 PMAP C12 528 -0.1462 12.011 +529 opls_145 18 PMAP C13 529 -0.0674 12.011 +530 opls_145 18 PMAP C14 530 -0.1311 12.011 +531 opls_145 18 PMAP C15 531 -0.1331 12.011 +532 opls_145 18 PMAP C16 532 -0.0662 12.011 +533 opls_145 18 PMAP C17 533 -0.1502 12.011 +534 opls_145 18 PMAP C18 534 0.6374 12.011 +535 opls_002 18 PMAP O19 535 -0.3684 15.999 +536 opls_140 18 PMAP H01 536 0.1209 1.008 +537 opls_140 18 PMAP H02 537 0.1209 1.008 +538 opls_140 18 PMAP H03 538 0.1024 1.008 +539 opls_140 18 PMAP H04 539 0.1024 1.008 +540 opls_140 18 PMAP H05 540 0.1024 1.008 +541 opls_140 18 PMAP H06 541 0.1165 1.008 +542 opls_140 18 PMAP H07 542 0.1165 1.008 +543 opls_140 18 PMAP H08 543 0.147 1.008 +544 opls_140 18 PMAP H09 544 0.147 1.008 +545 opls_146 18 PMAP H10 545 0.181 1.008 +546 opls_146 18 PMAP H11 546 0.1632 1.008 +547 opls_146 18 PMAP H12 547 0.1632 1.008 +548 opls_146 18 PMAP H13 548 0.1809 1.008 +549 opls_135 19 PMAP C01 549 -0.1723 12.011 +550 opls_135 19 PMAP C02 550 -0.0197 12.011 +551 opls_135 19 PMAP C03 551 -0.2521 12.011 +552 opls_145 19 PMAP C04 552 0.4454 12.011 +553 opls_002 19 PMAP O05 553 -0.4516 15.999 +554 opls_179 19 PMAP O06 554 -0.3462 15.999 +555 opls_135 19 PMAP C07 555 -0.002 12.011 +556 opls_135 19 PMAP C08 556 0.1061 12.011 +557 opls_003 19 PMAP N09 557 -0.9059 14.007 +558 opls_145 19 PMAP C10 558 0.6392 12.011 +559 opls_002 19 PMAP O11 559 -0.38 15.999 +560 opls_145 19 PMAP C12 560 -0.1462 12.011 +561 opls_145 19 PMAP C13 561 -0.0674 12.011 +562 opls_145 19 PMAP C14 562 -0.1311 12.011 +563 opls_145 19 PMAP C15 563 -0.1331 12.011 +564 opls_145 19 PMAP C16 564 -0.0662 12.011 +565 opls_145 19 PMAP C17 565 -0.1502 12.011 +566 opls_145 19 PMAP C18 566 0.6374 12.011 +567 opls_002 19 PMAP O19 567 -0.3684 15.999 +568 opls_140 19 PMAP H01 568 0.1209 1.008 +569 opls_140 19 PMAP H02 569 0.1209 1.008 +570 opls_140 19 PMAP H03 570 0.1024 1.008 +571 opls_140 19 PMAP H04 571 0.1024 1.008 +572 opls_140 19 PMAP H05 572 0.1024 1.008 +573 opls_140 19 PMAP H06 573 0.1165 1.008 +574 opls_140 19 PMAP H07 574 0.1165 1.008 +575 opls_140 19 PMAP H08 575 0.147 1.008 +576 opls_140 19 PMAP H09 576 0.147 1.008 +577 opls_146 19 PMAP H10 577 0.181 1.008 +578 opls_146 19 PMAP H11 578 0.1632 1.008 +579 opls_146 19 PMAP H12 579 0.1632 1.008 +580 opls_146 19 PMAP H13 580 0.1809 1.008 +581 opls_135 20 PMAP C01 581 -0.1723 12.011 +582 opls_135 20 PMAP C02 582 -0.0197 12.011 +583 opls_135 20 PMAP C03 583 -0.2521 12.011 +584 opls_145 20 PMAP C04 584 0.4454 12.011 +585 opls_002 20 PMAP O05 585 -0.4516 15.999 +586 opls_179 20 PMAP O06 586 -0.3462 15.999 +587 opls_135 20 PMAP C07 587 -0.002 12.011 +588 opls_135 20 PMAP C08 588 0.1061 12.011 +589 opls_003 20 PMAP N09 589 -0.9059 14.007 +590 opls_145 20 PMAP C10 590 0.6392 12.011 +591 opls_002 20 PMAP O11 591 -0.38 15.999 +592 opls_145 20 PMAP C12 592 -0.1462 12.011 +593 opls_145 20 PMAP C13 593 -0.0674 12.011 +594 opls_145 20 PMAP C14 594 -0.1311 12.011 +595 opls_145 20 PMAP C15 595 -0.1331 12.011 +596 opls_145 20 PMAP C16 596 -0.0662 12.011 +597 opls_145 20 PMAP C17 597 -0.1502 12.011 +598 opls_145 20 PMAP C18 598 0.6374 12.011 +599 opls_002 20 PMAP O19 599 -0.3684 15.999 +600 opls_140 20 PMAP H01 600 0.1209 1.008 +601 opls_140 20 PMAP H02 601 0.1209 1.008 +602 opls_140 20 PMAP H03 602 0.1024 1.008 +603 opls_140 20 PMAP H04 603 0.1024 1.008 +604 opls_140 20 PMAP H05 604 0.1024 1.008 +605 opls_140 20 PMAP H06 605 0.1165 1.008 +606 opls_140 20 PMAP H07 606 0.1165 1.008 +607 opls_140 20 PMAP H08 607 0.147 1.008 +608 opls_140 20 PMAP H09 608 0.147 1.008 +609 opls_146 20 PMAP H10 609 0.181 1.008 +610 opls_146 20 PMAP H11 610 0.1632 1.008 +611 opls_146 20 PMAP H12 611 0.1632 1.008 +612 opls_146 20 PMAP H13 612 0.1809 1.008 +613 opls_135 21 PMAP C01 613 -0.1723 12.011 +614 opls_135 21 PMAP C02 614 -0.0197 12.011 +615 opls_135 21 PMAP C03 615 -0.2521 12.011 +616 opls_145 21 PMAP C04 616 0.4454 12.011 +617 opls_002 21 PMAP O05 617 -0.4516 15.999 +618 opls_179 21 PMAP O06 618 -0.3462 15.999 +619 opls_135 21 PMAP C07 619 -0.002 12.011 +620 opls_135 21 PMAP C08 620 0.1061 12.011 +621 opls_003 21 PMAP N09 621 -0.9059 14.007 +622 opls_145 21 PMAP C10 622 0.6392 12.011 +623 opls_002 21 PMAP O11 623 -0.38 15.999 +624 opls_145 21 PMAP C12 624 -0.1462 12.011 +625 opls_145 21 PMAP C13 625 -0.0674 12.011 +626 opls_145 21 PMAP C14 626 -0.1311 12.011 +627 opls_145 21 PMAP C15 627 -0.1331 12.011 +628 opls_145 21 PMAP C16 628 -0.0662 12.011 +629 opls_145 21 PMAP C17 629 -0.1502 12.011 +630 opls_145 21 PMAP C18 630 0.6374 12.011 +631 opls_002 21 PMAP O19 631 -0.3684 15.999 +632 opls_140 21 PMAP H01 632 0.1209 1.008 +633 opls_140 21 PMAP H02 633 0.1209 1.008 +634 opls_140 21 PMAP H03 634 0.1024 1.008 +635 opls_140 21 PMAP H04 635 0.1024 1.008 +636 opls_140 21 PMAP H05 636 0.1024 1.008 +637 opls_140 21 PMAP H06 637 0.1165 1.008 +638 opls_140 21 PMAP H07 638 0.1165 1.008 +639 opls_140 21 PMAP H08 639 0.147 1.008 +640 opls_140 21 PMAP H09 640 0.147 1.008 +641 opls_146 21 PMAP H10 641 0.181 1.008 +642 opls_146 21 PMAP H11 642 0.1632 1.008 +643 opls_146 21 PMAP H12 643 0.1632 1.008 +644 opls_146 21 PMAP H13 644 0.1809 1.008 +645 opls_135 22 PMAP C01 645 -0.1723 12.011 +646 opls_135 22 PMAP C02 646 -0.0197 12.011 +647 opls_135 22 PMAP C03 647 -0.2521 12.011 +648 opls_145 22 PMAP C04 648 0.4454 12.011 +649 opls_002 22 PMAP O05 649 -0.4516 15.999 +650 opls_179 22 PMAP O06 650 -0.3462 15.999 +651 opls_135 22 PMAP C07 651 -0.002 12.011 +652 opls_135 22 PMAP C08 652 0.1061 12.011 +653 opls_003 22 PMAP N09 653 -0.9059 14.007 +654 opls_145 22 PMAP C10 654 0.6392 12.011 +655 opls_002 22 PMAP O11 655 -0.38 15.999 +656 opls_145 22 PMAP C12 656 -0.1462 12.011 +657 opls_145 22 PMAP C13 657 -0.0674 12.011 +658 opls_145 22 PMAP C14 658 -0.1311 12.011 +659 opls_145 22 PMAP C15 659 -0.1331 12.011 +660 opls_145 22 PMAP C16 660 -0.0662 12.011 +661 opls_145 22 PMAP C17 661 -0.1502 12.011 +662 opls_145 22 PMAP C18 662 0.6374 12.011 +663 opls_002 22 PMAP O19 663 -0.3684 15.999 +664 opls_140 22 PMAP H01 664 0.1209 1.008 +665 opls_140 22 PMAP H02 665 0.1209 1.008 +666 opls_140 22 PMAP H03 666 0.1024 1.008 +667 opls_140 22 PMAP H04 667 0.1024 1.008 +668 opls_140 22 PMAP H05 668 0.1024 1.008 +669 opls_140 22 PMAP H06 669 0.1165 1.008 +670 opls_140 22 PMAP H07 670 0.1165 1.008 +671 opls_140 22 PMAP H08 671 0.147 1.008 +672 opls_140 22 PMAP H09 672 0.147 1.008 +673 opls_146 22 PMAP H10 673 0.181 1.008 +674 opls_146 22 PMAP H11 674 0.1632 1.008 +675 opls_146 22 PMAP H12 675 0.1632 1.008 +676 opls_146 22 PMAP H13 676 0.1809 1.008 +677 opls_135 23 PMAP C01 677 -0.1723 12.011 +678 opls_135 23 PMAP C02 678 -0.0197 12.011 +679 opls_135 23 PMAP C03 679 -0.2521 12.011 +680 opls_145 23 PMAP C04 680 0.4454 12.011 +681 opls_002 23 PMAP O05 681 -0.4516 15.999 +682 opls_179 23 PMAP O06 682 -0.3462 15.999 +683 opls_135 23 PMAP C07 683 -0.002 12.011 +684 opls_135 23 PMAP C08 684 0.1061 12.011 +685 opls_003 23 PMAP N09 685 -0.9059 14.007 +686 opls_145 23 PMAP C10 686 0.6392 12.011 +687 opls_002 23 PMAP O11 687 -0.38 15.999 +688 opls_145 23 PMAP C12 688 -0.1462 12.011 +689 opls_145 23 PMAP C13 689 -0.0674 12.011 +690 opls_145 23 PMAP C14 690 -0.1311 12.011 +691 opls_145 23 PMAP C15 691 -0.1331 12.011 +692 opls_145 23 PMAP C16 692 -0.0662 12.011 +693 opls_145 23 PMAP C17 693 -0.1502 12.011 +694 opls_145 23 PMAP C18 694 0.6374 12.011 +695 opls_002 23 PMAP O19 695 -0.3684 15.999 +696 opls_140 23 PMAP H01 696 0.1209 1.008 +697 opls_140 23 PMAP H02 697 0.1209 1.008 +698 opls_140 23 PMAP H03 698 0.1024 1.008 +699 opls_140 23 PMAP H04 699 0.1024 1.008 +700 opls_140 23 PMAP H05 700 0.1024 1.008 +701 opls_140 23 PMAP H06 701 0.1165 1.008 +702 opls_140 23 PMAP H07 702 0.1165 1.008 +703 opls_140 23 PMAP H08 703 0.147 1.008 +704 opls_140 23 PMAP H09 704 0.147 1.008 +705 opls_146 23 PMAP H10 705 0.181 1.008 +706 opls_146 23 PMAP H11 706 0.1632 1.008 +707 opls_146 23 PMAP H12 707 0.1632 1.008 +708 opls_146 23 PMAP H13 708 0.1809 1.008 +709 opls_135 24 PMAP C01 709 -0.1723 12.011 +710 opls_135 24 PMAP C02 710 -0.0197 12.011 +711 opls_135 24 PMAP C03 711 -0.2521 12.011 +712 opls_145 24 PMAP C04 712 0.4454 12.011 +713 opls_002 24 PMAP O05 713 -0.4516 15.999 +714 opls_179 24 PMAP O06 714 -0.3462 15.999 +715 opls_135 24 PMAP C07 715 -0.002 12.011 +716 opls_135 24 PMAP C08 716 0.1061 12.011 +717 opls_003 24 PMAP N09 717 -0.9059 14.007 +718 opls_145 24 PMAP C10 718 0.6392 12.011 +719 opls_002 24 PMAP O11 719 -0.38 15.999 +720 opls_145 24 PMAP C12 720 -0.1462 12.011 +721 opls_145 24 PMAP C13 721 -0.0674 12.011 +722 opls_145 24 PMAP C14 722 -0.1311 12.011 +723 opls_145 24 PMAP C15 723 -0.1331 12.011 +724 opls_145 24 PMAP C16 724 -0.0662 12.011 +725 opls_145 24 PMAP C17 725 -0.1502 12.011 +726 opls_145 24 PMAP C18 726 0.6374 12.011 +727 opls_002 24 PMAP O19 727 -0.3684 15.999 +728 opls_140 24 PMAP H01 728 0.1209 1.008 +729 opls_140 24 PMAP H02 729 0.1209 1.008 +730 opls_140 24 PMAP H03 730 0.1024 1.008 +731 opls_140 24 PMAP H04 731 0.1024 1.008 +732 opls_140 24 PMAP H05 732 0.1024 1.008 +733 opls_140 24 PMAP H06 733 0.1165 1.008 +734 opls_140 24 PMAP H07 734 0.1165 1.008 +735 opls_140 24 PMAP H08 735 0.147 1.008 +736 opls_140 24 PMAP H09 736 0.147 1.008 +737 opls_146 24 PMAP H10 737 0.181 1.008 +738 opls_146 24 PMAP H11 738 0.1632 1.008 +739 opls_146 24 PMAP H12 739 0.1632 1.008 +740 opls_146 24 PMAP H13 740 0.1809 1.008 +741 opls_135 25 PMAP C01 741 -0.1723 12.011 +742 opls_135 25 PMAP C02 742 -0.0197 12.011 +743 opls_135 25 PMAP C03 743 -0.2521 12.011 +744 opls_145 25 PMAP C04 744 0.4454 12.011 +745 opls_002 25 PMAP O05 745 -0.4516 15.999 +746 opls_179 25 PMAP O06 746 -0.3462 15.999 +747 opls_135 25 PMAP C07 747 -0.002 12.011 +748 opls_135 25 PMAP C08 748 0.1061 12.011 +749 opls_003 25 PMAP N09 749 -0.9059 14.007 +750 opls_145 25 PMAP C10 750 0.6392 12.011 +751 opls_002 25 PMAP O11 751 -0.38 15.999 +752 opls_145 25 PMAP C12 752 -0.1462 12.011 +753 opls_145 25 PMAP C13 753 -0.0674 12.011 +754 opls_145 25 PMAP C14 754 -0.1311 12.011 +755 opls_145 25 PMAP C15 755 -0.1331 12.011 +756 opls_145 25 PMAP C16 756 -0.0662 12.011 +757 opls_145 25 PMAP C17 757 -0.1502 12.011 +758 opls_145 25 PMAP C18 758 0.6374 12.011 +759 opls_002 25 PMAP O19 759 -0.3684 15.999 +760 opls_140 25 PMAP H01 760 0.1209 1.008 +761 opls_140 25 PMAP H02 761 0.1209 1.008 +762 opls_140 25 PMAP H03 762 0.1024 1.008 +763 opls_140 25 PMAP H04 763 0.1024 1.008 +764 opls_140 25 PMAP H05 764 0.1024 1.008 +765 opls_140 25 PMAP H06 765 0.1165 1.008 +766 opls_140 25 PMAP H07 766 0.1165 1.008 +767 opls_140 25 PMAP H08 767 0.147 1.008 +768 opls_140 25 PMAP H09 768 0.147 1.008 +769 opls_146 25 PMAP H10 769 0.181 1.008 +770 opls_146 25 PMAP H11 770 0.1632 1.008 +771 opls_146 25 PMAP H12 771 0.1632 1.008 +772 opls_146 25 PMAP H13 772 0.1809 1.008 +773 opls_135 26 PMAP C01 773 -0.1723 12.011 +774 opls_135 26 PMAP C02 774 -0.0197 12.011 +775 opls_135 26 PMAP C03 775 -0.2521 12.011 +776 opls_145 26 PMAP C04 776 0.4454 12.011 +777 opls_002 26 PMAP O05 777 -0.4516 15.999 +778 opls_179 26 PMAP O06 778 -0.3462 15.999 +779 opls_135 26 PMAP C07 779 -0.002 12.011 +780 opls_135 26 PMAP C08 780 0.1061 12.011 +781 opls_003 26 PMAP N09 781 -0.9059 14.007 +782 opls_145 26 PMAP C10 782 0.6392 12.011 +783 opls_002 26 PMAP O11 783 -0.38 15.999 +784 opls_145 26 PMAP C12 784 -0.1462 12.011 +785 opls_145 26 PMAP C13 785 -0.0674 12.011 +786 opls_145 26 PMAP C14 786 -0.1311 12.011 +787 opls_145 26 PMAP C15 787 -0.1331 12.011 +788 opls_145 26 PMAP C16 788 -0.0662 12.011 +789 opls_145 26 PMAP C17 789 -0.1502 12.011 +790 opls_145 26 PMAP C18 790 0.6374 12.011 +791 opls_002 26 PMAP O19 791 -0.3684 15.999 +792 opls_140 26 PMAP H01 792 0.1209 1.008 +793 opls_140 26 PMAP H02 793 0.1209 1.008 +794 opls_140 26 PMAP H03 794 0.1024 1.008 +795 opls_140 26 PMAP H04 795 0.1024 1.008 +796 opls_140 26 PMAP H05 796 0.1024 1.008 +797 opls_140 26 PMAP H06 797 0.1165 1.008 +798 opls_140 26 PMAP H07 798 0.1165 1.008 +799 opls_140 26 PMAP H08 799 0.147 1.008 +800 opls_140 26 PMAP H09 800 0.147 1.008 +801 opls_146 26 PMAP H10 801 0.181 1.008 +802 opls_146 26 PMAP H11 802 0.1632 1.008 +803 opls_146 26 PMAP H12 803 0.1632 1.008 +804 opls_146 26 PMAP H13 804 0.1809 1.008 +805 opls_135 27 PMAP C01 805 -0.1723 12.011 +806 opls_135 27 PMAP C02 806 -0.0197 12.011 +807 opls_135 27 PMAP C03 807 -0.2521 12.011 +808 opls_145 27 PMAP C04 808 0.4454 12.011 +809 opls_002 27 PMAP O05 809 -0.4516 15.999 +810 opls_179 27 PMAP O06 810 -0.3462 15.999 +811 opls_135 27 PMAP C07 811 -0.002 12.011 +812 opls_135 27 PMAP C08 812 0.1061 12.011 +813 opls_003 27 PMAP N09 813 -0.9059 14.007 +814 opls_145 27 PMAP C10 814 0.6392 12.011 +815 opls_002 27 PMAP O11 815 -0.38 15.999 +816 opls_145 27 PMAP C12 816 -0.1462 12.011 +817 opls_145 27 PMAP C13 817 -0.0674 12.011 +818 opls_145 27 PMAP C14 818 -0.1311 12.011 +819 opls_145 27 PMAP C15 819 -0.1331 12.011 +820 opls_145 27 PMAP C16 820 -0.0662 12.011 +821 opls_145 27 PMAP C17 821 -0.1502 12.011 +822 opls_145 27 PMAP C18 822 0.6374 12.011 +823 opls_002 27 PMAP O19 823 -0.3684 15.999 +824 opls_140 27 PMAP H01 824 0.1209 1.008 +825 opls_140 27 PMAP H02 825 0.1209 1.008 +826 opls_140 27 PMAP H03 826 0.1024 1.008 +827 opls_140 27 PMAP H04 827 0.1024 1.008 +828 opls_140 27 PMAP H05 828 0.1024 1.008 +829 opls_140 27 PMAP H06 829 0.1165 1.008 +830 opls_140 27 PMAP H07 830 0.1165 1.008 +831 opls_140 27 PMAP H08 831 0.147 1.008 +832 opls_140 27 PMAP H09 832 0.147 1.008 +833 opls_146 27 PMAP H10 833 0.181 1.008 +834 opls_146 27 PMAP H11 834 0.1632 1.008 +835 opls_146 27 PMAP H12 835 0.1632 1.008 +836 opls_146 27 PMAP H13 836 0.1809 1.008 +837 opls_135 28 PMAP C01 837 -0.1723 12.011 +838 opls_135 28 PMAP C02 838 -0.0197 12.011 +839 opls_135 28 PMAP C03 839 -0.2521 12.011 +840 opls_145 28 PMAP C04 840 0.4454 12.011 +841 opls_002 28 PMAP O05 841 -0.4516 15.999 +842 opls_179 28 PMAP O06 842 -0.3462 15.999 +843 opls_135 28 PMAP C07 843 -0.002 12.011 +844 opls_135 28 PMAP C08 844 0.1061 12.011 +845 opls_003 28 PMAP N09 845 -0.9059 14.007 +846 opls_145 28 PMAP C10 846 0.6392 12.011 +847 opls_002 28 PMAP O11 847 -0.38 15.999 +848 opls_145 28 PMAP C12 848 -0.1462 12.011 +849 opls_145 28 PMAP C13 849 -0.0674 12.011 +850 opls_145 28 PMAP C14 850 -0.1311 12.011 +851 opls_145 28 PMAP C15 851 -0.1331 12.011 +852 opls_145 28 PMAP C16 852 -0.0662 12.011 +853 opls_145 28 PMAP C17 853 -0.1502 12.011 +854 opls_145 28 PMAP C18 854 0.6374 12.011 +855 opls_002 28 PMAP O19 855 -0.3684 15.999 +856 opls_140 28 PMAP H01 856 0.1209 1.008 +857 opls_140 28 PMAP H02 857 0.1209 1.008 +858 opls_140 28 PMAP H03 858 0.1024 1.008 +859 opls_140 28 PMAP H04 859 0.1024 1.008 +860 opls_140 28 PMAP H05 860 0.1024 1.008 +861 opls_140 28 PMAP H06 861 0.1165 1.008 +862 opls_140 28 PMAP H07 862 0.1165 1.008 +863 opls_140 28 PMAP H08 863 0.147 1.008 +864 opls_140 28 PMAP H09 864 0.147 1.008 +865 opls_146 28 PMAP H10 865 0.181 1.008 +866 opls_146 28 PMAP H11 866 0.1632 1.008 +867 opls_146 28 PMAP H12 867 0.1632 1.008 +868 opls_146 28 PMAP H13 868 0.1809 1.008 +869 opls_135 29 PMAP C01 869 -0.1723 12.011 +870 opls_135 29 PMAP C02 870 -0.0197 12.011 +871 opls_135 29 PMAP C03 871 -0.2521 12.011 +872 opls_145 29 PMAP C04 872 0.4454 12.011 +873 opls_002 29 PMAP O05 873 -0.4516 15.999 +874 opls_179 29 PMAP O06 874 -0.3462 15.999 +875 opls_135 29 PMAP C07 875 -0.002 12.011 +876 opls_135 29 PMAP C08 876 0.1061 12.011 +877 opls_003 29 PMAP N09 877 -0.9059 14.007 +878 opls_145 29 PMAP C10 878 0.6392 12.011 +879 opls_002 29 PMAP O11 879 -0.38 15.999 +880 opls_145 29 PMAP C12 880 -0.1462 12.011 +881 opls_145 29 PMAP C13 881 -0.0674 12.011 +882 opls_145 29 PMAP C14 882 -0.1311 12.011 +883 opls_145 29 PMAP C15 883 -0.1331 12.011 +884 opls_145 29 PMAP C16 884 -0.0662 12.011 +885 opls_145 29 PMAP C17 885 -0.1502 12.011 +886 opls_145 29 PMAP C18 886 0.6374 12.011 +887 opls_002 29 PMAP O19 887 -0.3684 15.999 +888 opls_140 29 PMAP H01 888 0.1209 1.008 +889 opls_140 29 PMAP H02 889 0.1209 1.008 +890 opls_140 29 PMAP H03 890 0.1024 1.008 +891 opls_140 29 PMAP H04 891 0.1024 1.008 +892 opls_140 29 PMAP H05 892 0.1024 1.008 +893 opls_140 29 PMAP H06 893 0.1165 1.008 +894 opls_140 29 PMAP H07 894 0.1165 1.008 +895 opls_140 29 PMAP H08 895 0.147 1.008 +896 opls_140 29 PMAP H09 896 0.147 1.008 +897 opls_146 29 PMAP H10 897 0.181 1.008 +898 opls_146 29 PMAP H11 898 0.1632 1.008 +899 opls_146 29 PMAP H12 899 0.1632 1.008 +900 opls_146 29 PMAP H13 900 0.1809 1.008 +901 opls_135 30 PMAP C01 901 -0.1723 12.011 +902 opls_135 30 PMAP C02 902 -0.0197 12.011 +903 opls_135 30 PMAP C03 903 -0.2521 12.011 +904 opls_145 30 PMAP C04 904 0.4454 12.011 +905 opls_002 30 PMAP O05 905 -0.4516 15.999 +906 opls_179 30 PMAP O06 906 -0.3462 15.999 +907 opls_135 30 PMAP C07 907 -0.002 12.011 +908 opls_135 30 PMAP C08 908 0.1061 12.011 +909 opls_003 30 PMAP N09 909 -0.9059 14.007 +910 opls_145 30 PMAP C10 910 0.6392 12.011 +911 opls_002 30 PMAP O11 911 -0.38 15.999 +912 opls_145 30 PMAP C12 912 -0.1462 12.011 +913 opls_145 30 PMAP C13 913 -0.0674 12.011 +914 opls_145 30 PMAP C14 914 -0.1311 12.011 +915 opls_145 30 PMAP C15 915 -0.1331 12.011 +916 opls_145 30 PMAP C16 916 -0.0662 12.011 +917 opls_145 30 PMAP C17 917 -0.1502 12.011 +918 opls_145 30 PMAP C18 918 0.6374 12.011 +919 opls_002 30 PMAP O19 919 -0.3684 15.999 +920 opls_140 30 PMAP H01 920 0.1209 1.008 +921 opls_140 30 PMAP H02 921 0.1209 1.008 +922 opls_140 30 PMAP H03 922 0.1024 1.008 +923 opls_140 30 PMAP H04 923 0.1024 1.008 +924 opls_140 30 PMAP H05 924 0.1024 1.008 +925 opls_140 30 PMAP H06 925 0.1165 1.008 +926 opls_140 30 PMAP H07 926 0.1165 1.008 +927 opls_140 30 PMAP H08 927 0.147 1.008 +928 opls_140 30 PMAP H09 928 0.147 1.008 +929 opls_146 30 PMAP H10 929 0.181 1.008 +930 opls_146 30 PMAP H11 930 0.1632 1.008 +931 opls_146 30 PMAP H12 931 0.1632 1.008 +932 opls_146 30 PMAP H13 932 0.1809 1.008 +933 opls_135 31 PMAP C01 933 -0.1723 12.011 +934 opls_135 31 PMAP C02 934 -0.0197 12.011 +935 opls_135 31 PMAP C03 935 -0.2521 12.011 +936 opls_145 31 PMAP C04 936 0.4454 12.011 +937 opls_002 31 PMAP O05 937 -0.4516 15.999 +938 opls_179 31 PMAP O06 938 -0.3462 15.999 +939 opls_135 31 PMAP C07 939 -0.002 12.011 +940 opls_135 31 PMAP C08 940 0.1061 12.011 +941 opls_003 31 PMAP N09 941 -0.9059 14.007 +942 opls_145 31 PMAP C10 942 0.6392 12.011 +943 opls_002 31 PMAP O11 943 -0.38 15.999 +944 opls_145 31 PMAP C12 944 -0.1462 12.011 +945 opls_145 31 PMAP C13 945 -0.0674 12.011 +946 opls_145 31 PMAP C14 946 -0.1311 12.011 +947 opls_145 31 PMAP C15 947 -0.1331 12.011 +948 opls_145 31 PMAP C16 948 -0.0662 12.011 +949 opls_145 31 PMAP C17 949 -0.1502 12.011 +950 opls_145 31 PMAP C18 950 0.6374 12.011 +951 opls_002 31 PMAP O19 951 -0.3684 15.999 +952 opls_140 31 PMAP H01 952 0.1209 1.008 +953 opls_140 31 PMAP H02 953 0.1209 1.008 +954 opls_140 31 PMAP H03 954 0.1024 1.008 +955 opls_140 31 PMAP H04 955 0.1024 1.008 +956 opls_140 31 PMAP H05 956 0.1024 1.008 +957 opls_140 31 PMAP H06 957 0.1165 1.008 +958 opls_140 31 PMAP H07 958 0.1165 1.008 +959 opls_140 31 PMAP H08 959 0.147 1.008 +960 opls_140 31 PMAP H09 960 0.147 1.008 +961 opls_146 31 PMAP H10 961 0.181 1.008 +962 opls_146 31 PMAP H11 962 0.1632 1.008 +963 opls_146 31 PMAP H12 963 0.1632 1.008 +964 opls_146 31 PMAP H13 964 0.1809 1.008 +965 opls_135 32 CH3 C1 965 -0.2451 12.011 +966 opls_140 32 CH3 H2 966 0.0817 1.008 +967 opls_140 32 CH3 H3 967 0.0817 1.008 +968 opls_140 32 CH3 H4 968 0.0817 1.008 [ bonds ] 2 1 1 0.1090 284512.000 diff --git a/polymers/PVBP_n30_000charged.itp b/polymers/PVBP_n30_000charged.itp index f971112..63e3343 100644 --- a/polymers/PVBP_n30_000charged.itp +++ b/polymers/PVBP_n30_000charged.itp @@ -1,1009 +1,1013 @@ -; /Users/alessandri/miniconda3/envs/polyply/bin/polyply gen_itp -f ffs/PVBP_and_PVBPcharged.ff -name PVBP -seq CH3a:1 PVBP:30 CH3b:1 -o PVBP_n30.itp +; /Users/alessandri/miniconda3/envs/polyply/bin/polyply gen_params -f PVBP_and_PVBPcharged.ff PVBP_and_PVBPcharged_links.ff CH3ter.ff CH3Oter.ff citations.bib -name PVBP -seq CH3:1 PVBP:30 CH3:1 -o PVBP_n30_000charged.itp ; Please cite the following papers: +; Alessandri, R; Li, C; Keating, S; Mohanty, K T; Peng, A; Lutkenhaus, J L; Rowan, S J; Tabor, D P; de Pablo, J J; JACS Au 2024; 10.1021/jacsau.4c00276 +; Jorgensen, W L; Tirado-Rives, J; Proceedings of the National Academy of Sciences 2005; 10.1073/pnas.0408037102 +; Dodda, L S; Cabeza de Vaca, I; Tirado-Rives, J; Jorgensen, W L; Nucleic Acids Research 2017; 10.1093/nar/gkx312 +; Grunewald, F; Alessandri, R; Kroon, P C; Monticelli, L; Souza, P C; Marrink, S J; Nature Communications 2022; 10.1038/s41467-021-27627-4 [ moleculetype ] PVBP 3 [ atoms ] - 1 opls_800 1 CH3a C1 1 -0.2427 12.011 - 2 opls_805 1 CH3a H2 2 0.0809 1.008 - 3 opls_805 1 CH3a H3 3 0.0809 1.008 - 4 opls_805 1 CH3a H4 4 0.0809 1.008 - 5 opls_800 2 PVBP C01 5 -0.1576 12.011 - 6 opls_800 2 PVBP C02 6 -0.0695 12.011 - 7 opls_806 2 PVBP C03 7 -0.064 12.011 - 8 opls_806 2 PVBP C04 8 -0.1504 12.011 - 9 opls_806 2 PVBP C05 9 -0.1236 12.011 - 10 opls_806 2 PVBP C06 10 -0.1226 12.011 - 11 opls_800 2 PVBP C07 11 0.1714 12.011 - 12 opls_803 2 PVBP N08 12 -0.8689 14.007 - 13 opls_806 2 PVBP C09 13 0.634 12.011 - 14 opls_801 2 PVBP O10 14 -0.3836 15.999 - 15 opls_806 2 PVBP C11 15 -0.1478 12.011 - 16 opls_806 2 PVBP C12 16 -0.068 12.011 - 17 opls_806 2 PVBP C13 17 -0.1342 12.011 - 18 opls_806 2 PVBP C14 18 -0.1331 12.011 - 19 opls_806 2 PVBP C15 19 -0.0686 12.011 - 20 opls_806 2 PVBP C16 20 -0.1477 12.011 - 21 opls_806 2 PVBP C17 21 0.6338 12.011 - 22 opls_801 2 PVBP O18 22 -0.385 15.999 - 23 opls_806 2 PVBP C19 23 -0.1236 12.011 - 24 opls_806 2 PVBP C20 24 -0.1504 12.011 - 25 opls_805 2 PVBP H01 25 0.0964 1.008 - 26 opls_805 2 PVBP H02 26 0.0964 1.008 - 27 opls_805 2 PVBP H03 27 0.1077 1.008 - 28 opls_807 2 PVBP H04 28 0.1524 1.008 - 29 opls_807 2 PVBP H05 29 0.16 1.008 - 30 opls_805 2 PVBP H06 30 0.1261 1.008 - 31 opls_805 2 PVBP H07 31 0.1261 1.008 - 32 opls_807 2 PVBP H08 32 0.1794 1.008 - 33 opls_807 2 PVBP H09 33 0.1618 1.008 - 34 opls_807 2 PVBP H10 34 0.1617 1.008 - 35 opls_807 2 PVBP H11 35 0.179 1.008 - 36 opls_807 2 PVBP H12 36 0.16 1.008 - 37 opls_807 2 PVBP H13 37 0.1524 1.008 - 38 opls_800 3 PVBP C01 38 -0.1576 12.011 - 39 opls_800 3 PVBP C02 39 -0.0695 12.011 - 40 opls_806 3 PVBP C03 40 -0.064 12.011 - 41 opls_806 3 PVBP C04 41 -0.1504 12.011 - 42 opls_806 3 PVBP C05 42 -0.1236 12.011 - 43 opls_806 3 PVBP C06 43 -0.1226 12.011 - 44 opls_800 3 PVBP C07 44 0.1714 12.011 - 45 opls_803 3 PVBP N08 45 -0.8689 14.007 - 46 opls_806 3 PVBP C09 46 0.634 12.011 - 47 opls_801 3 PVBP O10 47 -0.3836 15.999 - 48 opls_806 3 PVBP C11 48 -0.1478 12.011 - 49 opls_806 3 PVBP C12 49 -0.068 12.011 - 50 opls_806 3 PVBP C13 50 -0.1342 12.011 - 51 opls_806 3 PVBP C14 51 -0.1331 12.011 - 52 opls_806 3 PVBP C15 52 -0.0686 12.011 - 53 opls_806 3 PVBP C16 53 -0.1477 12.011 - 54 opls_806 3 PVBP C17 54 0.6338 12.011 - 55 opls_801 3 PVBP O18 55 -0.385 15.999 - 56 opls_806 3 PVBP C19 56 -0.1236 12.011 - 57 opls_806 3 PVBP C20 57 -0.1504 12.011 - 58 opls_805 3 PVBP H01 58 0.0964 1.008 - 59 opls_805 3 PVBP H02 59 0.0964 1.008 - 60 opls_805 3 PVBP H03 60 0.1077 1.008 - 61 opls_807 3 PVBP H04 61 0.1524 1.008 - 62 opls_807 3 PVBP H05 62 0.16 1.008 - 63 opls_805 3 PVBP H06 63 0.1261 1.008 - 64 opls_805 3 PVBP H07 64 0.1261 1.008 - 65 opls_807 3 PVBP H08 65 0.1794 1.008 - 66 opls_807 3 PVBP H09 66 0.1618 1.008 - 67 opls_807 3 PVBP H10 67 0.1617 1.008 - 68 opls_807 3 PVBP H11 68 0.179 1.008 - 69 opls_807 3 PVBP H12 69 0.16 1.008 - 70 opls_807 3 PVBP H13 70 0.1524 1.008 - 71 opls_800 4 PVBP C01 71 -0.1576 12.011 - 72 opls_800 4 PVBP C02 72 -0.0695 12.011 - 73 opls_806 4 PVBP C03 73 -0.064 12.011 - 74 opls_806 4 PVBP C04 74 -0.1504 12.011 - 75 opls_806 4 PVBP C05 75 -0.1236 12.011 - 76 opls_806 4 PVBP C06 76 -0.1226 12.011 - 77 opls_800 4 PVBP C07 77 0.1714 12.011 - 78 opls_803 4 PVBP N08 78 -0.8689 14.007 - 79 opls_806 4 PVBP C09 79 0.634 12.011 - 80 opls_801 4 PVBP O10 80 -0.3836 15.999 - 81 opls_806 4 PVBP C11 81 -0.1478 12.011 - 82 opls_806 4 PVBP C12 82 -0.068 12.011 - 83 opls_806 4 PVBP C13 83 -0.1342 12.011 - 84 opls_806 4 PVBP C14 84 -0.1331 12.011 - 85 opls_806 4 PVBP C15 85 -0.0686 12.011 - 86 opls_806 4 PVBP C16 86 -0.1477 12.011 - 87 opls_806 4 PVBP C17 87 0.6338 12.011 - 88 opls_801 4 PVBP O18 88 -0.385 15.999 - 89 opls_806 4 PVBP C19 89 -0.1236 12.011 - 90 opls_806 4 PVBP C20 90 -0.1504 12.011 - 91 opls_805 4 PVBP H01 91 0.0964 1.008 - 92 opls_805 4 PVBP H02 92 0.0964 1.008 - 93 opls_805 4 PVBP H03 93 0.1077 1.008 - 94 opls_807 4 PVBP H04 94 0.1524 1.008 - 95 opls_807 4 PVBP H05 95 0.16 1.008 - 96 opls_805 4 PVBP H06 96 0.1261 1.008 - 97 opls_805 4 PVBP H07 97 0.1261 1.008 - 98 opls_807 4 PVBP H08 98 0.1794 1.008 - 99 opls_807 4 PVBP H09 99 0.1618 1.008 -100 opls_807 4 PVBP H10 100 0.1617 1.008 -101 opls_807 4 PVBP H11 101 0.179 1.008 -102 opls_807 4 PVBP H12 102 0.16 1.008 -103 opls_807 4 PVBP H13 103 0.1524 1.008 -104 opls_800 5 PVBP C01 104 -0.1576 12.011 -105 opls_800 5 PVBP C02 105 -0.0695 12.011 -106 opls_806 5 PVBP C03 106 -0.064 12.011 -107 opls_806 5 PVBP C04 107 -0.1504 12.011 -108 opls_806 5 PVBP C05 108 -0.1236 12.011 -109 opls_806 5 PVBP C06 109 -0.1226 12.011 -110 opls_800 5 PVBP C07 110 0.1714 12.011 -111 opls_803 5 PVBP N08 111 -0.8689 14.007 -112 opls_806 5 PVBP C09 112 0.634 12.011 -113 opls_801 5 PVBP O10 113 -0.3836 15.999 -114 opls_806 5 PVBP C11 114 -0.1478 12.011 -115 opls_806 5 PVBP C12 115 -0.068 12.011 -116 opls_806 5 PVBP C13 116 -0.1342 12.011 -117 opls_806 5 PVBP C14 117 -0.1331 12.011 -118 opls_806 5 PVBP C15 118 -0.0686 12.011 -119 opls_806 5 PVBP C16 119 -0.1477 12.011 -120 opls_806 5 PVBP C17 120 0.6338 12.011 -121 opls_801 5 PVBP O18 121 -0.385 15.999 -122 opls_806 5 PVBP C19 122 -0.1236 12.011 -123 opls_806 5 PVBP C20 123 -0.1504 12.011 -124 opls_805 5 PVBP H01 124 0.0964 1.008 -125 opls_805 5 PVBP H02 125 0.0964 1.008 -126 opls_805 5 PVBP H03 126 0.1077 1.008 -127 opls_807 5 PVBP H04 127 0.1524 1.008 -128 opls_807 5 PVBP H05 128 0.16 1.008 -129 opls_805 5 PVBP H06 129 0.1261 1.008 -130 opls_805 5 PVBP H07 130 0.1261 1.008 -131 opls_807 5 PVBP H08 131 0.1794 1.008 -132 opls_807 5 PVBP H09 132 0.1618 1.008 -133 opls_807 5 PVBP H10 133 0.1617 1.008 -134 opls_807 5 PVBP H11 134 0.179 1.008 -135 opls_807 5 PVBP H12 135 0.16 1.008 -136 opls_807 5 PVBP H13 136 0.1524 1.008 -137 opls_800 6 PVBP C01 137 -0.1576 12.011 -138 opls_800 6 PVBP C02 138 -0.0695 12.011 -139 opls_806 6 PVBP C03 139 -0.064 12.011 -140 opls_806 6 PVBP C04 140 -0.1504 12.011 -141 opls_806 6 PVBP C05 141 -0.1236 12.011 -142 opls_806 6 PVBP C06 142 -0.1226 12.011 -143 opls_800 6 PVBP C07 143 0.1714 12.011 -144 opls_803 6 PVBP N08 144 -0.8689 14.007 -145 opls_806 6 PVBP C09 145 0.634 12.011 -146 opls_801 6 PVBP O10 146 -0.3836 15.999 -147 opls_806 6 PVBP C11 147 -0.1478 12.011 -148 opls_806 6 PVBP C12 148 -0.068 12.011 -149 opls_806 6 PVBP C13 149 -0.1342 12.011 -150 opls_806 6 PVBP C14 150 -0.1331 12.011 -151 opls_806 6 PVBP C15 151 -0.0686 12.011 -152 opls_806 6 PVBP C16 152 -0.1477 12.011 -153 opls_806 6 PVBP C17 153 0.6338 12.011 -154 opls_801 6 PVBP O18 154 -0.385 15.999 -155 opls_806 6 PVBP C19 155 -0.1236 12.011 -156 opls_806 6 PVBP C20 156 -0.1504 12.011 -157 opls_805 6 PVBP H01 157 0.0964 1.008 -158 opls_805 6 PVBP H02 158 0.0964 1.008 -159 opls_805 6 PVBP H03 159 0.1077 1.008 -160 opls_807 6 PVBP H04 160 0.1524 1.008 -161 opls_807 6 PVBP H05 161 0.16 1.008 -162 opls_805 6 PVBP H06 162 0.1261 1.008 -163 opls_805 6 PVBP H07 163 0.1261 1.008 -164 opls_807 6 PVBP H08 164 0.1794 1.008 -165 opls_807 6 PVBP H09 165 0.1618 1.008 -166 opls_807 6 PVBP H10 166 0.1617 1.008 -167 opls_807 6 PVBP H11 167 0.179 1.008 -168 opls_807 6 PVBP H12 168 0.16 1.008 -169 opls_807 6 PVBP H13 169 0.1524 1.008 -170 opls_800 7 PVBP C01 170 -0.1576 12.011 -171 opls_800 7 PVBP C02 171 -0.0695 12.011 -172 opls_806 7 PVBP C03 172 -0.064 12.011 -173 opls_806 7 PVBP C04 173 -0.1504 12.011 -174 opls_806 7 PVBP C05 174 -0.1236 12.011 -175 opls_806 7 PVBP C06 175 -0.1226 12.011 -176 opls_800 7 PVBP C07 176 0.1714 12.011 -177 opls_803 7 PVBP N08 177 -0.8689 14.007 -178 opls_806 7 PVBP C09 178 0.634 12.011 -179 opls_801 7 PVBP O10 179 -0.3836 15.999 -180 opls_806 7 PVBP C11 180 -0.1478 12.011 -181 opls_806 7 PVBP C12 181 -0.068 12.011 -182 opls_806 7 PVBP C13 182 -0.1342 12.011 -183 opls_806 7 PVBP C14 183 -0.1331 12.011 -184 opls_806 7 PVBP C15 184 -0.0686 12.011 -185 opls_806 7 PVBP C16 185 -0.1477 12.011 -186 opls_806 7 PVBP C17 186 0.6338 12.011 -187 opls_801 7 PVBP O18 187 -0.385 15.999 -188 opls_806 7 PVBP C19 188 -0.1236 12.011 -189 opls_806 7 PVBP C20 189 -0.1504 12.011 -190 opls_805 7 PVBP H01 190 0.0964 1.008 -191 opls_805 7 PVBP H02 191 0.0964 1.008 -192 opls_805 7 PVBP H03 192 0.1077 1.008 -193 opls_807 7 PVBP H04 193 0.1524 1.008 -194 opls_807 7 PVBP H05 194 0.16 1.008 -195 opls_805 7 PVBP H06 195 0.1261 1.008 -196 opls_805 7 PVBP H07 196 0.1261 1.008 -197 opls_807 7 PVBP H08 197 0.1794 1.008 -198 opls_807 7 PVBP H09 198 0.1618 1.008 -199 opls_807 7 PVBP H10 199 0.1617 1.008 -200 opls_807 7 PVBP H11 200 0.179 1.008 -201 opls_807 7 PVBP H12 201 0.16 1.008 -202 opls_807 7 PVBP H13 202 0.1524 1.008 -203 opls_800 8 PVBP C01 203 -0.1576 12.011 -204 opls_800 8 PVBP C02 204 -0.0695 12.011 -205 opls_806 8 PVBP C03 205 -0.064 12.011 -206 opls_806 8 PVBP C04 206 -0.1504 12.011 -207 opls_806 8 PVBP C05 207 -0.1236 12.011 -208 opls_806 8 PVBP C06 208 -0.1226 12.011 -209 opls_800 8 PVBP C07 209 0.1714 12.011 -210 opls_803 8 PVBP N08 210 -0.8689 14.007 -211 opls_806 8 PVBP C09 211 0.634 12.011 -212 opls_801 8 PVBP O10 212 -0.3836 15.999 -213 opls_806 8 PVBP C11 213 -0.1478 12.011 -214 opls_806 8 PVBP C12 214 -0.068 12.011 -215 opls_806 8 PVBP C13 215 -0.1342 12.011 -216 opls_806 8 PVBP C14 216 -0.1331 12.011 -217 opls_806 8 PVBP C15 217 -0.0686 12.011 -218 opls_806 8 PVBP C16 218 -0.1477 12.011 -219 opls_806 8 PVBP C17 219 0.6338 12.011 -220 opls_801 8 PVBP O18 220 -0.385 15.999 -221 opls_806 8 PVBP C19 221 -0.1236 12.011 -222 opls_806 8 PVBP C20 222 -0.1504 12.011 -223 opls_805 8 PVBP H01 223 0.0964 1.008 -224 opls_805 8 PVBP H02 224 0.0964 1.008 -225 opls_805 8 PVBP H03 225 0.1077 1.008 -226 opls_807 8 PVBP H04 226 0.1524 1.008 -227 opls_807 8 PVBP H05 227 0.16 1.008 -228 opls_805 8 PVBP H06 228 0.1261 1.008 -229 opls_805 8 PVBP H07 229 0.1261 1.008 -230 opls_807 8 PVBP H08 230 0.1794 1.008 -231 opls_807 8 PVBP H09 231 0.1618 1.008 -232 opls_807 8 PVBP H10 232 0.1617 1.008 -233 opls_807 8 PVBP H11 233 0.179 1.008 -234 opls_807 8 PVBP H12 234 0.16 1.008 -235 opls_807 8 PVBP H13 235 0.1524 1.008 -236 opls_800 9 PVBP C01 236 -0.1576 12.011 -237 opls_800 9 PVBP C02 237 -0.0695 12.011 -238 opls_806 9 PVBP C03 238 -0.064 12.011 -239 opls_806 9 PVBP C04 239 -0.1504 12.011 -240 opls_806 9 PVBP C05 240 -0.1236 12.011 -241 opls_806 9 PVBP C06 241 -0.1226 12.011 -242 opls_800 9 PVBP C07 242 0.1714 12.011 -243 opls_803 9 PVBP N08 243 -0.8689 14.007 -244 opls_806 9 PVBP C09 244 0.634 12.011 -245 opls_801 9 PVBP O10 245 -0.3836 15.999 -246 opls_806 9 PVBP C11 246 -0.1478 12.011 -247 opls_806 9 PVBP C12 247 -0.068 12.011 -248 opls_806 9 PVBP C13 248 -0.1342 12.011 -249 opls_806 9 PVBP C14 249 -0.1331 12.011 -250 opls_806 9 PVBP C15 250 -0.0686 12.011 -251 opls_806 9 PVBP C16 251 -0.1477 12.011 -252 opls_806 9 PVBP C17 252 0.6338 12.011 -253 opls_801 9 PVBP O18 253 -0.385 15.999 -254 opls_806 9 PVBP C19 254 -0.1236 12.011 -255 opls_806 9 PVBP C20 255 -0.1504 12.011 -256 opls_805 9 PVBP H01 256 0.0964 1.008 -257 opls_805 9 PVBP H02 257 0.0964 1.008 -258 opls_805 9 PVBP H03 258 0.1077 1.008 -259 opls_807 9 PVBP H04 259 0.1524 1.008 -260 opls_807 9 PVBP H05 260 0.16 1.008 -261 opls_805 9 PVBP H06 261 0.1261 1.008 -262 opls_805 9 PVBP H07 262 0.1261 1.008 -263 opls_807 9 PVBP H08 263 0.1794 1.008 -264 opls_807 9 PVBP H09 264 0.1618 1.008 -265 opls_807 9 PVBP H10 265 0.1617 1.008 -266 opls_807 9 PVBP H11 266 0.179 1.008 -267 opls_807 9 PVBP H12 267 0.16 1.008 -268 opls_807 9 PVBP H13 268 0.1524 1.008 -269 opls_800 10 PVBP C01 269 -0.1576 12.011 -270 opls_800 10 PVBP C02 270 -0.0695 12.011 -271 opls_806 10 PVBP C03 271 -0.064 12.011 -272 opls_806 10 PVBP C04 272 -0.1504 12.011 -273 opls_806 10 PVBP C05 273 -0.1236 12.011 -274 opls_806 10 PVBP C06 274 -0.1226 12.011 -275 opls_800 10 PVBP C07 275 0.1714 12.011 -276 opls_803 10 PVBP N08 276 -0.8689 14.007 -277 opls_806 10 PVBP C09 277 0.634 12.011 -278 opls_801 10 PVBP O10 278 -0.3836 15.999 -279 opls_806 10 PVBP C11 279 -0.1478 12.011 -280 opls_806 10 PVBP C12 280 -0.068 12.011 -281 opls_806 10 PVBP C13 281 -0.1342 12.011 -282 opls_806 10 PVBP C14 282 -0.1331 12.011 -283 opls_806 10 PVBP C15 283 -0.0686 12.011 -284 opls_806 10 PVBP C16 284 -0.1477 12.011 -285 opls_806 10 PVBP C17 285 0.6338 12.011 -286 opls_801 10 PVBP O18 286 -0.385 15.999 -287 opls_806 10 PVBP C19 287 -0.1236 12.011 -288 opls_806 10 PVBP C20 288 -0.1504 12.011 -289 opls_805 10 PVBP H01 289 0.0964 1.008 -290 opls_805 10 PVBP H02 290 0.0964 1.008 -291 opls_805 10 PVBP H03 291 0.1077 1.008 -292 opls_807 10 PVBP H04 292 0.1524 1.008 -293 opls_807 10 PVBP H05 293 0.16 1.008 -294 opls_805 10 PVBP H06 294 0.1261 1.008 -295 opls_805 10 PVBP H07 295 0.1261 1.008 -296 opls_807 10 PVBP H08 296 0.1794 1.008 -297 opls_807 10 PVBP H09 297 0.1618 1.008 -298 opls_807 10 PVBP H10 298 0.1617 1.008 -299 opls_807 10 PVBP H11 299 0.179 1.008 -300 opls_807 10 PVBP H12 300 0.16 1.008 -301 opls_807 10 PVBP H13 301 0.1524 1.008 -302 opls_800 11 PVBP C01 302 -0.1576 12.011 -303 opls_800 11 PVBP C02 303 -0.0695 12.011 -304 opls_806 11 PVBP C03 304 -0.064 12.011 -305 opls_806 11 PVBP C04 305 -0.1504 12.011 -306 opls_806 11 PVBP C05 306 -0.1236 12.011 -307 opls_806 11 PVBP C06 307 -0.1226 12.011 -308 opls_800 11 PVBP C07 308 0.1714 12.011 -309 opls_803 11 PVBP N08 309 -0.8689 14.007 -310 opls_806 11 PVBP C09 310 0.634 12.011 -311 opls_801 11 PVBP O10 311 -0.3836 15.999 -312 opls_806 11 PVBP C11 312 -0.1478 12.011 -313 opls_806 11 PVBP C12 313 -0.068 12.011 -314 opls_806 11 PVBP C13 314 -0.1342 12.011 -315 opls_806 11 PVBP C14 315 -0.1331 12.011 -316 opls_806 11 PVBP C15 316 -0.0686 12.011 -317 opls_806 11 PVBP C16 317 -0.1477 12.011 -318 opls_806 11 PVBP C17 318 0.6338 12.011 -319 opls_801 11 PVBP O18 319 -0.385 15.999 -320 opls_806 11 PVBP C19 320 -0.1236 12.011 -321 opls_806 11 PVBP C20 321 -0.1504 12.011 -322 opls_805 11 PVBP H01 322 0.0964 1.008 -323 opls_805 11 PVBP H02 323 0.0964 1.008 -324 opls_805 11 PVBP H03 324 0.1077 1.008 -325 opls_807 11 PVBP H04 325 0.1524 1.008 -326 opls_807 11 PVBP H05 326 0.16 1.008 -327 opls_805 11 PVBP H06 327 0.1261 1.008 -328 opls_805 11 PVBP H07 328 0.1261 1.008 -329 opls_807 11 PVBP H08 329 0.1794 1.008 -330 opls_807 11 PVBP H09 330 0.1618 1.008 -331 opls_807 11 PVBP H10 331 0.1617 1.008 -332 opls_807 11 PVBP H11 332 0.179 1.008 -333 opls_807 11 PVBP H12 333 0.16 1.008 -334 opls_807 11 PVBP H13 334 0.1524 1.008 -335 opls_800 12 PVBP C01 335 -0.1576 12.011 -336 opls_800 12 PVBP C02 336 -0.0695 12.011 -337 opls_806 12 PVBP C03 337 -0.064 12.011 -338 opls_806 12 PVBP C04 338 -0.1504 12.011 -339 opls_806 12 PVBP C05 339 -0.1236 12.011 -340 opls_806 12 PVBP C06 340 -0.1226 12.011 -341 opls_800 12 PVBP C07 341 0.1714 12.011 -342 opls_803 12 PVBP N08 342 -0.8689 14.007 -343 opls_806 12 PVBP C09 343 0.634 12.011 -344 opls_801 12 PVBP O10 344 -0.3836 15.999 -345 opls_806 12 PVBP C11 345 -0.1478 12.011 -346 opls_806 12 PVBP C12 346 -0.068 12.011 -347 opls_806 12 PVBP C13 347 -0.1342 12.011 -348 opls_806 12 PVBP C14 348 -0.1331 12.011 -349 opls_806 12 PVBP C15 349 -0.0686 12.011 -350 opls_806 12 PVBP C16 350 -0.1477 12.011 -351 opls_806 12 PVBP C17 351 0.6338 12.011 -352 opls_801 12 PVBP O18 352 -0.385 15.999 -353 opls_806 12 PVBP C19 353 -0.1236 12.011 -354 opls_806 12 PVBP C20 354 -0.1504 12.011 -355 opls_805 12 PVBP H01 355 0.0964 1.008 -356 opls_805 12 PVBP H02 356 0.0964 1.008 -357 opls_805 12 PVBP H03 357 0.1077 1.008 -358 opls_807 12 PVBP H04 358 0.1524 1.008 -359 opls_807 12 PVBP H05 359 0.16 1.008 -360 opls_805 12 PVBP H06 360 0.1261 1.008 -361 opls_805 12 PVBP H07 361 0.1261 1.008 -362 opls_807 12 PVBP H08 362 0.1794 1.008 -363 opls_807 12 PVBP H09 363 0.1618 1.008 -364 opls_807 12 PVBP H10 364 0.1617 1.008 -365 opls_807 12 PVBP H11 365 0.179 1.008 -366 opls_807 12 PVBP H12 366 0.16 1.008 -367 opls_807 12 PVBP H13 367 0.1524 1.008 -368 opls_800 13 PVBP C01 368 -0.1576 12.011 -369 opls_800 13 PVBP C02 369 -0.0695 12.011 -370 opls_806 13 PVBP C03 370 -0.064 12.011 -371 opls_806 13 PVBP C04 371 -0.1504 12.011 -372 opls_806 13 PVBP C05 372 -0.1236 12.011 -373 opls_806 13 PVBP C06 373 -0.1226 12.011 -374 opls_800 13 PVBP C07 374 0.1714 12.011 -375 opls_803 13 PVBP N08 375 -0.8689 14.007 -376 opls_806 13 PVBP C09 376 0.634 12.011 -377 opls_801 13 PVBP O10 377 -0.3836 15.999 -378 opls_806 13 PVBP C11 378 -0.1478 12.011 -379 opls_806 13 PVBP C12 379 -0.068 12.011 -380 opls_806 13 PVBP C13 380 -0.1342 12.011 -381 opls_806 13 PVBP C14 381 -0.1331 12.011 -382 opls_806 13 PVBP C15 382 -0.0686 12.011 -383 opls_806 13 PVBP C16 383 -0.1477 12.011 -384 opls_806 13 PVBP C17 384 0.6338 12.011 -385 opls_801 13 PVBP O18 385 -0.385 15.999 -386 opls_806 13 PVBP C19 386 -0.1236 12.011 -387 opls_806 13 PVBP C20 387 -0.1504 12.011 -388 opls_805 13 PVBP H01 388 0.0964 1.008 -389 opls_805 13 PVBP H02 389 0.0964 1.008 -390 opls_805 13 PVBP H03 390 0.1077 1.008 -391 opls_807 13 PVBP H04 391 0.1524 1.008 -392 opls_807 13 PVBP H05 392 0.16 1.008 -393 opls_805 13 PVBP H06 393 0.1261 1.008 -394 opls_805 13 PVBP H07 394 0.1261 1.008 -395 opls_807 13 PVBP H08 395 0.1794 1.008 -396 opls_807 13 PVBP H09 396 0.1618 1.008 -397 opls_807 13 PVBP H10 397 0.1617 1.008 -398 opls_807 13 PVBP H11 398 0.179 1.008 -399 opls_807 13 PVBP H12 399 0.16 1.008 -400 opls_807 13 PVBP H13 400 0.1524 1.008 -401 opls_800 14 PVBP C01 401 -0.1576 12.011 -402 opls_800 14 PVBP C02 402 -0.0695 12.011 -403 opls_806 14 PVBP C03 403 -0.064 12.011 -404 opls_806 14 PVBP C04 404 -0.1504 12.011 -405 opls_806 14 PVBP C05 405 -0.1236 12.011 -406 opls_806 14 PVBP C06 406 -0.1226 12.011 -407 opls_800 14 PVBP C07 407 0.1714 12.011 -408 opls_803 14 PVBP N08 408 -0.8689 14.007 -409 opls_806 14 PVBP C09 409 0.634 12.011 -410 opls_801 14 PVBP O10 410 -0.3836 15.999 -411 opls_806 14 PVBP C11 411 -0.1478 12.011 -412 opls_806 14 PVBP C12 412 -0.068 12.011 -413 opls_806 14 PVBP C13 413 -0.1342 12.011 -414 opls_806 14 PVBP C14 414 -0.1331 12.011 -415 opls_806 14 PVBP C15 415 -0.0686 12.011 -416 opls_806 14 PVBP C16 416 -0.1477 12.011 -417 opls_806 14 PVBP C17 417 0.6338 12.011 -418 opls_801 14 PVBP O18 418 -0.385 15.999 -419 opls_806 14 PVBP C19 419 -0.1236 12.011 -420 opls_806 14 PVBP C20 420 -0.1504 12.011 -421 opls_805 14 PVBP H01 421 0.0964 1.008 -422 opls_805 14 PVBP H02 422 0.0964 1.008 -423 opls_805 14 PVBP H03 423 0.1077 1.008 -424 opls_807 14 PVBP H04 424 0.1524 1.008 -425 opls_807 14 PVBP H05 425 0.16 1.008 -426 opls_805 14 PVBP H06 426 0.1261 1.008 -427 opls_805 14 PVBP H07 427 0.1261 1.008 -428 opls_807 14 PVBP H08 428 0.1794 1.008 -429 opls_807 14 PVBP H09 429 0.1618 1.008 -430 opls_807 14 PVBP H10 430 0.1617 1.008 -431 opls_807 14 PVBP H11 431 0.179 1.008 -432 opls_807 14 PVBP H12 432 0.16 1.008 -433 opls_807 14 PVBP H13 433 0.1524 1.008 -434 opls_800 15 PVBP C01 434 -0.1576 12.011 -435 opls_800 15 PVBP C02 435 -0.0695 12.011 -436 opls_806 15 PVBP C03 436 -0.064 12.011 -437 opls_806 15 PVBP C04 437 -0.1504 12.011 -438 opls_806 15 PVBP C05 438 -0.1236 12.011 -439 opls_806 15 PVBP C06 439 -0.1226 12.011 -440 opls_800 15 PVBP C07 440 0.1714 12.011 -441 opls_803 15 PVBP N08 441 -0.8689 14.007 -442 opls_806 15 PVBP C09 442 0.634 12.011 -443 opls_801 15 PVBP O10 443 -0.3836 15.999 -444 opls_806 15 PVBP C11 444 -0.1478 12.011 -445 opls_806 15 PVBP C12 445 -0.068 12.011 -446 opls_806 15 PVBP C13 446 -0.1342 12.011 -447 opls_806 15 PVBP C14 447 -0.1331 12.011 -448 opls_806 15 PVBP C15 448 -0.0686 12.011 -449 opls_806 15 PVBP C16 449 -0.1477 12.011 -450 opls_806 15 PVBP C17 450 0.6338 12.011 -451 opls_801 15 PVBP O18 451 -0.385 15.999 -452 opls_806 15 PVBP C19 452 -0.1236 12.011 -453 opls_806 15 PVBP C20 453 -0.1504 12.011 -454 opls_805 15 PVBP H01 454 0.0964 1.008 -455 opls_805 15 PVBP H02 455 0.0964 1.008 -456 opls_805 15 PVBP H03 456 0.1077 1.008 -457 opls_807 15 PVBP H04 457 0.1524 1.008 -458 opls_807 15 PVBP H05 458 0.16 1.008 -459 opls_805 15 PVBP H06 459 0.1261 1.008 -460 opls_805 15 PVBP H07 460 0.1261 1.008 -461 opls_807 15 PVBP H08 461 0.1794 1.008 -462 opls_807 15 PVBP H09 462 0.1618 1.008 -463 opls_807 15 PVBP H10 463 0.1617 1.008 -464 opls_807 15 PVBP H11 464 0.179 1.008 -465 opls_807 15 PVBP H12 465 0.16 1.008 -466 opls_807 15 PVBP H13 466 0.1524 1.008 -467 opls_800 16 PVBP C01 467 -0.1576 12.011 -468 opls_800 16 PVBP C02 468 -0.0695 12.011 -469 opls_806 16 PVBP C03 469 -0.064 12.011 -470 opls_806 16 PVBP C04 470 -0.1504 12.011 -471 opls_806 16 PVBP C05 471 -0.1236 12.011 -472 opls_806 16 PVBP C06 472 -0.1226 12.011 -473 opls_800 16 PVBP C07 473 0.1714 12.011 -474 opls_803 16 PVBP N08 474 -0.8689 14.007 -475 opls_806 16 PVBP C09 475 0.634 12.011 -476 opls_801 16 PVBP O10 476 -0.3836 15.999 -477 opls_806 16 PVBP C11 477 -0.1478 12.011 -478 opls_806 16 PVBP C12 478 -0.068 12.011 -479 opls_806 16 PVBP C13 479 -0.1342 12.011 -480 opls_806 16 PVBP C14 480 -0.1331 12.011 -481 opls_806 16 PVBP C15 481 -0.0686 12.011 -482 opls_806 16 PVBP C16 482 -0.1477 12.011 -483 opls_806 16 PVBP C17 483 0.6338 12.011 -484 opls_801 16 PVBP O18 484 -0.385 15.999 -485 opls_806 16 PVBP C19 485 -0.1236 12.011 -486 opls_806 16 PVBP C20 486 -0.1504 12.011 -487 opls_805 16 PVBP H01 487 0.0964 1.008 -488 opls_805 16 PVBP H02 488 0.0964 1.008 -489 opls_805 16 PVBP H03 489 0.1077 1.008 -490 opls_807 16 PVBP H04 490 0.1524 1.008 -491 opls_807 16 PVBP H05 491 0.16 1.008 -492 opls_805 16 PVBP H06 492 0.1261 1.008 -493 opls_805 16 PVBP H07 493 0.1261 1.008 -494 opls_807 16 PVBP H08 494 0.1794 1.008 -495 opls_807 16 PVBP H09 495 0.1618 1.008 -496 opls_807 16 PVBP H10 496 0.1617 1.008 -497 opls_807 16 PVBP H11 497 0.179 1.008 -498 opls_807 16 PVBP H12 498 0.16 1.008 -499 opls_807 16 PVBP H13 499 0.1524 1.008 -500 opls_800 17 PVBP C01 500 -0.1576 12.011 -501 opls_800 17 PVBP C02 501 -0.0695 12.011 -502 opls_806 17 PVBP C03 502 -0.064 12.011 -503 opls_806 17 PVBP C04 503 -0.1504 12.011 -504 opls_806 17 PVBP C05 504 -0.1236 12.011 -505 opls_806 17 PVBP C06 505 -0.1226 12.011 -506 opls_800 17 PVBP C07 506 0.1714 12.011 -507 opls_803 17 PVBP N08 507 -0.8689 14.007 -508 opls_806 17 PVBP C09 508 0.634 12.011 -509 opls_801 17 PVBP O10 509 -0.3836 15.999 -510 opls_806 17 PVBP C11 510 -0.1478 12.011 -511 opls_806 17 PVBP C12 511 -0.068 12.011 -512 opls_806 17 PVBP C13 512 -0.1342 12.011 -513 opls_806 17 PVBP C14 513 -0.1331 12.011 -514 opls_806 17 PVBP C15 514 -0.0686 12.011 -515 opls_806 17 PVBP C16 515 -0.1477 12.011 -516 opls_806 17 PVBP C17 516 0.6338 12.011 -517 opls_801 17 PVBP O18 517 -0.385 15.999 -518 opls_806 17 PVBP C19 518 -0.1236 12.011 -519 opls_806 17 PVBP C20 519 -0.1504 12.011 -520 opls_805 17 PVBP H01 520 0.0964 1.008 -521 opls_805 17 PVBP H02 521 0.0964 1.008 -522 opls_805 17 PVBP H03 522 0.1077 1.008 -523 opls_807 17 PVBP H04 523 0.1524 1.008 -524 opls_807 17 PVBP H05 524 0.16 1.008 -525 opls_805 17 PVBP H06 525 0.1261 1.008 -526 opls_805 17 PVBP H07 526 0.1261 1.008 -527 opls_807 17 PVBP H08 527 0.1794 1.008 -528 opls_807 17 PVBP H09 528 0.1618 1.008 -529 opls_807 17 PVBP H10 529 0.1617 1.008 -530 opls_807 17 PVBP H11 530 0.179 1.008 -531 opls_807 17 PVBP H12 531 0.16 1.008 -532 opls_807 17 PVBP H13 532 0.1524 1.008 -533 opls_800 18 PVBP C01 533 -0.1576 12.011 -534 opls_800 18 PVBP C02 534 -0.0695 12.011 -535 opls_806 18 PVBP C03 535 -0.064 12.011 -536 opls_806 18 PVBP C04 536 -0.1504 12.011 -537 opls_806 18 PVBP C05 537 -0.1236 12.011 -538 opls_806 18 PVBP C06 538 -0.1226 12.011 -539 opls_800 18 PVBP C07 539 0.1714 12.011 -540 opls_803 18 PVBP N08 540 -0.8689 14.007 -541 opls_806 18 PVBP C09 541 0.634 12.011 -542 opls_801 18 PVBP O10 542 -0.3836 15.999 -543 opls_806 18 PVBP C11 543 -0.1478 12.011 -544 opls_806 18 PVBP C12 544 -0.068 12.011 -545 opls_806 18 PVBP C13 545 -0.1342 12.011 -546 opls_806 18 PVBP C14 546 -0.1331 12.011 -547 opls_806 18 PVBP C15 547 -0.0686 12.011 -548 opls_806 18 PVBP C16 548 -0.1477 12.011 -549 opls_806 18 PVBP C17 549 0.6338 12.011 -550 opls_801 18 PVBP O18 550 -0.385 15.999 -551 opls_806 18 PVBP C19 551 -0.1236 12.011 -552 opls_806 18 PVBP C20 552 -0.1504 12.011 -553 opls_805 18 PVBP H01 553 0.0964 1.008 -554 opls_805 18 PVBP H02 554 0.0964 1.008 -555 opls_805 18 PVBP H03 555 0.1077 1.008 -556 opls_807 18 PVBP H04 556 0.1524 1.008 -557 opls_807 18 PVBP H05 557 0.16 1.008 -558 opls_805 18 PVBP H06 558 0.1261 1.008 -559 opls_805 18 PVBP H07 559 0.1261 1.008 -560 opls_807 18 PVBP H08 560 0.1794 1.008 -561 opls_807 18 PVBP H09 561 0.1618 1.008 -562 opls_807 18 PVBP H10 562 0.1617 1.008 -563 opls_807 18 PVBP H11 563 0.179 1.008 -564 opls_807 18 PVBP H12 564 0.16 1.008 -565 opls_807 18 PVBP H13 565 0.1524 1.008 -566 opls_800 19 PVBP C01 566 -0.1576 12.011 -567 opls_800 19 PVBP C02 567 -0.0695 12.011 -568 opls_806 19 PVBP C03 568 -0.064 12.011 -569 opls_806 19 PVBP C04 569 -0.1504 12.011 -570 opls_806 19 PVBP C05 570 -0.1236 12.011 -571 opls_806 19 PVBP C06 571 -0.1226 12.011 -572 opls_800 19 PVBP C07 572 0.1714 12.011 -573 opls_803 19 PVBP N08 573 -0.8689 14.007 -574 opls_806 19 PVBP C09 574 0.634 12.011 -575 opls_801 19 PVBP O10 575 -0.3836 15.999 -576 opls_806 19 PVBP C11 576 -0.1478 12.011 -577 opls_806 19 PVBP C12 577 -0.068 12.011 -578 opls_806 19 PVBP C13 578 -0.1342 12.011 -579 opls_806 19 PVBP C14 579 -0.1331 12.011 -580 opls_806 19 PVBP C15 580 -0.0686 12.011 -581 opls_806 19 PVBP C16 581 -0.1477 12.011 -582 opls_806 19 PVBP C17 582 0.6338 12.011 -583 opls_801 19 PVBP O18 583 -0.385 15.999 -584 opls_806 19 PVBP C19 584 -0.1236 12.011 -585 opls_806 19 PVBP C20 585 -0.1504 12.011 -586 opls_805 19 PVBP H01 586 0.0964 1.008 -587 opls_805 19 PVBP H02 587 0.0964 1.008 -588 opls_805 19 PVBP H03 588 0.1077 1.008 -589 opls_807 19 PVBP H04 589 0.1524 1.008 -590 opls_807 19 PVBP H05 590 0.16 1.008 -591 opls_805 19 PVBP H06 591 0.1261 1.008 -592 opls_805 19 PVBP H07 592 0.1261 1.008 -593 opls_807 19 PVBP H08 593 0.1794 1.008 -594 opls_807 19 PVBP H09 594 0.1618 1.008 -595 opls_807 19 PVBP H10 595 0.1617 1.008 -596 opls_807 19 PVBP H11 596 0.179 1.008 -597 opls_807 19 PVBP H12 597 0.16 1.008 -598 opls_807 19 PVBP H13 598 0.1524 1.008 -599 opls_800 20 PVBP C01 599 -0.1576 12.011 -600 opls_800 20 PVBP C02 600 -0.0695 12.011 -601 opls_806 20 PVBP C03 601 -0.064 12.011 -602 opls_806 20 PVBP C04 602 -0.1504 12.011 -603 opls_806 20 PVBP C05 603 -0.1236 12.011 -604 opls_806 20 PVBP C06 604 -0.1226 12.011 -605 opls_800 20 PVBP C07 605 0.1714 12.011 -606 opls_803 20 PVBP N08 606 -0.8689 14.007 -607 opls_806 20 PVBP C09 607 0.634 12.011 -608 opls_801 20 PVBP O10 608 -0.3836 15.999 -609 opls_806 20 PVBP C11 609 -0.1478 12.011 -610 opls_806 20 PVBP C12 610 -0.068 12.011 -611 opls_806 20 PVBP C13 611 -0.1342 12.011 -612 opls_806 20 PVBP C14 612 -0.1331 12.011 -613 opls_806 20 PVBP C15 613 -0.0686 12.011 -614 opls_806 20 PVBP C16 614 -0.1477 12.011 -615 opls_806 20 PVBP C17 615 0.6338 12.011 -616 opls_801 20 PVBP O18 616 -0.385 15.999 -617 opls_806 20 PVBP C19 617 -0.1236 12.011 -618 opls_806 20 PVBP C20 618 -0.1504 12.011 -619 opls_805 20 PVBP H01 619 0.0964 1.008 -620 opls_805 20 PVBP H02 620 0.0964 1.008 -621 opls_805 20 PVBP H03 621 0.1077 1.008 -622 opls_807 20 PVBP H04 622 0.1524 1.008 -623 opls_807 20 PVBP H05 623 0.16 1.008 -624 opls_805 20 PVBP H06 624 0.1261 1.008 -625 opls_805 20 PVBP H07 625 0.1261 1.008 -626 opls_807 20 PVBP H08 626 0.1794 1.008 -627 opls_807 20 PVBP H09 627 0.1618 1.008 -628 opls_807 20 PVBP H10 628 0.1617 1.008 -629 opls_807 20 PVBP H11 629 0.179 1.008 -630 opls_807 20 PVBP H12 630 0.16 1.008 -631 opls_807 20 PVBP H13 631 0.1524 1.008 -632 opls_800 21 PVBP C01 632 -0.1576 12.011 -633 opls_800 21 PVBP C02 633 -0.0695 12.011 -634 opls_806 21 PVBP C03 634 -0.064 12.011 -635 opls_806 21 PVBP C04 635 -0.1504 12.011 -636 opls_806 21 PVBP C05 636 -0.1236 12.011 -637 opls_806 21 PVBP C06 637 -0.1226 12.011 -638 opls_800 21 PVBP C07 638 0.1714 12.011 -639 opls_803 21 PVBP N08 639 -0.8689 14.007 -640 opls_806 21 PVBP C09 640 0.634 12.011 -641 opls_801 21 PVBP O10 641 -0.3836 15.999 -642 opls_806 21 PVBP C11 642 -0.1478 12.011 -643 opls_806 21 PVBP C12 643 -0.068 12.011 -644 opls_806 21 PVBP C13 644 -0.1342 12.011 -645 opls_806 21 PVBP C14 645 -0.1331 12.011 -646 opls_806 21 PVBP C15 646 -0.0686 12.011 -647 opls_806 21 PVBP C16 647 -0.1477 12.011 -648 opls_806 21 PVBP C17 648 0.6338 12.011 -649 opls_801 21 PVBP O18 649 -0.385 15.999 -650 opls_806 21 PVBP C19 650 -0.1236 12.011 -651 opls_806 21 PVBP C20 651 -0.1504 12.011 -652 opls_805 21 PVBP H01 652 0.0964 1.008 -653 opls_805 21 PVBP H02 653 0.0964 1.008 -654 opls_805 21 PVBP H03 654 0.1077 1.008 -655 opls_807 21 PVBP H04 655 0.1524 1.008 -656 opls_807 21 PVBP H05 656 0.16 1.008 -657 opls_805 21 PVBP H06 657 0.1261 1.008 -658 opls_805 21 PVBP H07 658 0.1261 1.008 -659 opls_807 21 PVBP H08 659 0.1794 1.008 -660 opls_807 21 PVBP H09 660 0.1618 1.008 -661 opls_807 21 PVBP H10 661 0.1617 1.008 -662 opls_807 21 PVBP H11 662 0.179 1.008 -663 opls_807 21 PVBP H12 663 0.16 1.008 -664 opls_807 21 PVBP H13 664 0.1524 1.008 -665 opls_800 22 PVBP C01 665 -0.1576 12.011 -666 opls_800 22 PVBP C02 666 -0.0695 12.011 -667 opls_806 22 PVBP C03 667 -0.064 12.011 -668 opls_806 22 PVBP C04 668 -0.1504 12.011 -669 opls_806 22 PVBP C05 669 -0.1236 12.011 -670 opls_806 22 PVBP C06 670 -0.1226 12.011 -671 opls_800 22 PVBP C07 671 0.1714 12.011 -672 opls_803 22 PVBP N08 672 -0.8689 14.007 -673 opls_806 22 PVBP C09 673 0.634 12.011 -674 opls_801 22 PVBP O10 674 -0.3836 15.999 -675 opls_806 22 PVBP C11 675 -0.1478 12.011 -676 opls_806 22 PVBP C12 676 -0.068 12.011 -677 opls_806 22 PVBP C13 677 -0.1342 12.011 -678 opls_806 22 PVBP C14 678 -0.1331 12.011 -679 opls_806 22 PVBP C15 679 -0.0686 12.011 -680 opls_806 22 PVBP C16 680 -0.1477 12.011 -681 opls_806 22 PVBP C17 681 0.6338 12.011 -682 opls_801 22 PVBP O18 682 -0.385 15.999 -683 opls_806 22 PVBP C19 683 -0.1236 12.011 -684 opls_806 22 PVBP C20 684 -0.1504 12.011 -685 opls_805 22 PVBP H01 685 0.0964 1.008 -686 opls_805 22 PVBP H02 686 0.0964 1.008 -687 opls_805 22 PVBP H03 687 0.1077 1.008 -688 opls_807 22 PVBP H04 688 0.1524 1.008 -689 opls_807 22 PVBP H05 689 0.16 1.008 -690 opls_805 22 PVBP H06 690 0.1261 1.008 -691 opls_805 22 PVBP H07 691 0.1261 1.008 -692 opls_807 22 PVBP H08 692 0.1794 1.008 -693 opls_807 22 PVBP H09 693 0.1618 1.008 -694 opls_807 22 PVBP H10 694 0.1617 1.008 -695 opls_807 22 PVBP H11 695 0.179 1.008 -696 opls_807 22 PVBP H12 696 0.16 1.008 -697 opls_807 22 PVBP H13 697 0.1524 1.008 -698 opls_800 23 PVBP C01 698 -0.1576 12.011 -699 opls_800 23 PVBP C02 699 -0.0695 12.011 -700 opls_806 23 PVBP C03 700 -0.064 12.011 -701 opls_806 23 PVBP C04 701 -0.1504 12.011 -702 opls_806 23 PVBP C05 702 -0.1236 12.011 -703 opls_806 23 PVBP C06 703 -0.1226 12.011 -704 opls_800 23 PVBP C07 704 0.1714 12.011 -705 opls_803 23 PVBP N08 705 -0.8689 14.007 -706 opls_806 23 PVBP C09 706 0.634 12.011 -707 opls_801 23 PVBP O10 707 -0.3836 15.999 -708 opls_806 23 PVBP C11 708 -0.1478 12.011 -709 opls_806 23 PVBP C12 709 -0.068 12.011 -710 opls_806 23 PVBP C13 710 -0.1342 12.011 -711 opls_806 23 PVBP C14 711 -0.1331 12.011 -712 opls_806 23 PVBP C15 712 -0.0686 12.011 -713 opls_806 23 PVBP C16 713 -0.1477 12.011 -714 opls_806 23 PVBP C17 714 0.6338 12.011 -715 opls_801 23 PVBP O18 715 -0.385 15.999 -716 opls_806 23 PVBP C19 716 -0.1236 12.011 -717 opls_806 23 PVBP C20 717 -0.1504 12.011 -718 opls_805 23 PVBP H01 718 0.0964 1.008 -719 opls_805 23 PVBP H02 719 0.0964 1.008 -720 opls_805 23 PVBP H03 720 0.1077 1.008 -721 opls_807 23 PVBP H04 721 0.1524 1.008 -722 opls_807 23 PVBP H05 722 0.16 1.008 -723 opls_805 23 PVBP H06 723 0.1261 1.008 -724 opls_805 23 PVBP H07 724 0.1261 1.008 -725 opls_807 23 PVBP H08 725 0.1794 1.008 -726 opls_807 23 PVBP H09 726 0.1618 1.008 -727 opls_807 23 PVBP H10 727 0.1617 1.008 -728 opls_807 23 PVBP H11 728 0.179 1.008 -729 opls_807 23 PVBP H12 729 0.16 1.008 -730 opls_807 23 PVBP H13 730 0.1524 1.008 -731 opls_800 24 PVBP C01 731 -0.1576 12.011 -732 opls_800 24 PVBP C02 732 -0.0695 12.011 -733 opls_806 24 PVBP C03 733 -0.064 12.011 -734 opls_806 24 PVBP C04 734 -0.1504 12.011 -735 opls_806 24 PVBP C05 735 -0.1236 12.011 -736 opls_806 24 PVBP C06 736 -0.1226 12.011 -737 opls_800 24 PVBP C07 737 0.1714 12.011 -738 opls_803 24 PVBP N08 738 -0.8689 14.007 -739 opls_806 24 PVBP C09 739 0.634 12.011 -740 opls_801 24 PVBP O10 740 -0.3836 15.999 -741 opls_806 24 PVBP C11 741 -0.1478 12.011 -742 opls_806 24 PVBP C12 742 -0.068 12.011 -743 opls_806 24 PVBP C13 743 -0.1342 12.011 -744 opls_806 24 PVBP C14 744 -0.1331 12.011 -745 opls_806 24 PVBP C15 745 -0.0686 12.011 -746 opls_806 24 PVBP C16 746 -0.1477 12.011 -747 opls_806 24 PVBP C17 747 0.6338 12.011 -748 opls_801 24 PVBP O18 748 -0.385 15.999 -749 opls_806 24 PVBP C19 749 -0.1236 12.011 -750 opls_806 24 PVBP C20 750 -0.1504 12.011 -751 opls_805 24 PVBP H01 751 0.0964 1.008 -752 opls_805 24 PVBP H02 752 0.0964 1.008 -753 opls_805 24 PVBP H03 753 0.1077 1.008 -754 opls_807 24 PVBP H04 754 0.1524 1.008 -755 opls_807 24 PVBP H05 755 0.16 1.008 -756 opls_805 24 PVBP H06 756 0.1261 1.008 -757 opls_805 24 PVBP H07 757 0.1261 1.008 -758 opls_807 24 PVBP H08 758 0.1794 1.008 -759 opls_807 24 PVBP H09 759 0.1618 1.008 -760 opls_807 24 PVBP H10 760 0.1617 1.008 -761 opls_807 24 PVBP H11 761 0.179 1.008 -762 opls_807 24 PVBP H12 762 0.16 1.008 -763 opls_807 24 PVBP H13 763 0.1524 1.008 -764 opls_800 25 PVBP C01 764 -0.1576 12.011 -765 opls_800 25 PVBP C02 765 -0.0695 12.011 -766 opls_806 25 PVBP C03 766 -0.064 12.011 -767 opls_806 25 PVBP C04 767 -0.1504 12.011 -768 opls_806 25 PVBP C05 768 -0.1236 12.011 -769 opls_806 25 PVBP C06 769 -0.1226 12.011 -770 opls_800 25 PVBP C07 770 0.1714 12.011 -771 opls_803 25 PVBP N08 771 -0.8689 14.007 -772 opls_806 25 PVBP C09 772 0.634 12.011 -773 opls_801 25 PVBP O10 773 -0.3836 15.999 -774 opls_806 25 PVBP C11 774 -0.1478 12.011 -775 opls_806 25 PVBP C12 775 -0.068 12.011 -776 opls_806 25 PVBP C13 776 -0.1342 12.011 -777 opls_806 25 PVBP C14 777 -0.1331 12.011 -778 opls_806 25 PVBP C15 778 -0.0686 12.011 -779 opls_806 25 PVBP C16 779 -0.1477 12.011 -780 opls_806 25 PVBP C17 780 0.6338 12.011 -781 opls_801 25 PVBP O18 781 -0.385 15.999 -782 opls_806 25 PVBP C19 782 -0.1236 12.011 -783 opls_806 25 PVBP C20 783 -0.1504 12.011 -784 opls_805 25 PVBP H01 784 0.0964 1.008 -785 opls_805 25 PVBP H02 785 0.0964 1.008 -786 opls_805 25 PVBP H03 786 0.1077 1.008 -787 opls_807 25 PVBP H04 787 0.1524 1.008 -788 opls_807 25 PVBP H05 788 0.16 1.008 -789 opls_805 25 PVBP H06 789 0.1261 1.008 -790 opls_805 25 PVBP H07 790 0.1261 1.008 -791 opls_807 25 PVBP H08 791 0.1794 1.008 -792 opls_807 25 PVBP H09 792 0.1618 1.008 -793 opls_807 25 PVBP H10 793 0.1617 1.008 -794 opls_807 25 PVBP H11 794 0.179 1.008 -795 opls_807 25 PVBP H12 795 0.16 1.008 -796 opls_807 25 PVBP H13 796 0.1524 1.008 -797 opls_800 26 PVBP C01 797 -0.1576 12.011 -798 opls_800 26 PVBP C02 798 -0.0695 12.011 -799 opls_806 26 PVBP C03 799 -0.064 12.011 -800 opls_806 26 PVBP C04 800 -0.1504 12.011 -801 opls_806 26 PVBP C05 801 -0.1236 12.011 -802 opls_806 26 PVBP C06 802 -0.1226 12.011 -803 opls_800 26 PVBP C07 803 0.1714 12.011 -804 opls_803 26 PVBP N08 804 -0.8689 14.007 -805 opls_806 26 PVBP C09 805 0.634 12.011 -806 opls_801 26 PVBP O10 806 -0.3836 15.999 -807 opls_806 26 PVBP C11 807 -0.1478 12.011 -808 opls_806 26 PVBP C12 808 -0.068 12.011 -809 opls_806 26 PVBP C13 809 -0.1342 12.011 -810 opls_806 26 PVBP C14 810 -0.1331 12.011 -811 opls_806 26 PVBP C15 811 -0.0686 12.011 -812 opls_806 26 PVBP C16 812 -0.1477 12.011 -813 opls_806 26 PVBP C17 813 0.6338 12.011 -814 opls_801 26 PVBP O18 814 -0.385 15.999 -815 opls_806 26 PVBP C19 815 -0.1236 12.011 -816 opls_806 26 PVBP C20 816 -0.1504 12.011 -817 opls_805 26 PVBP H01 817 0.0964 1.008 -818 opls_805 26 PVBP H02 818 0.0964 1.008 -819 opls_805 26 PVBP H03 819 0.1077 1.008 -820 opls_807 26 PVBP H04 820 0.1524 1.008 -821 opls_807 26 PVBP H05 821 0.16 1.008 -822 opls_805 26 PVBP H06 822 0.1261 1.008 -823 opls_805 26 PVBP H07 823 0.1261 1.008 -824 opls_807 26 PVBP H08 824 0.1794 1.008 -825 opls_807 26 PVBP H09 825 0.1618 1.008 -826 opls_807 26 PVBP H10 826 0.1617 1.008 -827 opls_807 26 PVBP H11 827 0.179 1.008 -828 opls_807 26 PVBP H12 828 0.16 1.008 -829 opls_807 26 PVBP H13 829 0.1524 1.008 -830 opls_800 27 PVBP C01 830 -0.1576 12.011 -831 opls_800 27 PVBP C02 831 -0.0695 12.011 -832 opls_806 27 PVBP C03 832 -0.064 12.011 -833 opls_806 27 PVBP C04 833 -0.1504 12.011 -834 opls_806 27 PVBP C05 834 -0.1236 12.011 -835 opls_806 27 PVBP C06 835 -0.1226 12.011 -836 opls_800 27 PVBP C07 836 0.1714 12.011 -837 opls_803 27 PVBP N08 837 -0.8689 14.007 -838 opls_806 27 PVBP C09 838 0.634 12.011 -839 opls_801 27 PVBP O10 839 -0.3836 15.999 -840 opls_806 27 PVBP C11 840 -0.1478 12.011 -841 opls_806 27 PVBP C12 841 -0.068 12.011 -842 opls_806 27 PVBP C13 842 -0.1342 12.011 -843 opls_806 27 PVBP C14 843 -0.1331 12.011 -844 opls_806 27 PVBP C15 844 -0.0686 12.011 -845 opls_806 27 PVBP C16 845 -0.1477 12.011 -846 opls_806 27 PVBP C17 846 0.6338 12.011 -847 opls_801 27 PVBP O18 847 -0.385 15.999 -848 opls_806 27 PVBP C19 848 -0.1236 12.011 -849 opls_806 27 PVBP C20 849 -0.1504 12.011 -850 opls_805 27 PVBP H01 850 0.0964 1.008 -851 opls_805 27 PVBP H02 851 0.0964 1.008 -852 opls_805 27 PVBP H03 852 0.1077 1.008 -853 opls_807 27 PVBP H04 853 0.1524 1.008 -854 opls_807 27 PVBP H05 854 0.16 1.008 -855 opls_805 27 PVBP H06 855 0.1261 1.008 -856 opls_805 27 PVBP H07 856 0.1261 1.008 -857 opls_807 27 PVBP H08 857 0.1794 1.008 -858 opls_807 27 PVBP H09 858 0.1618 1.008 -859 opls_807 27 PVBP H10 859 0.1617 1.008 -860 opls_807 27 PVBP H11 860 0.179 1.008 -861 opls_807 27 PVBP H12 861 0.16 1.008 -862 opls_807 27 PVBP H13 862 0.1524 1.008 -863 opls_800 28 PVBP C01 863 -0.1576 12.011 -864 opls_800 28 PVBP C02 864 -0.0695 12.011 -865 opls_806 28 PVBP C03 865 -0.064 12.011 -866 opls_806 28 PVBP C04 866 -0.1504 12.011 -867 opls_806 28 PVBP C05 867 -0.1236 12.011 -868 opls_806 28 PVBP C06 868 -0.1226 12.011 -869 opls_800 28 PVBP C07 869 0.1714 12.011 -870 opls_803 28 PVBP N08 870 -0.8689 14.007 -871 opls_806 28 PVBP C09 871 0.634 12.011 -872 opls_801 28 PVBP O10 872 -0.3836 15.999 -873 opls_806 28 PVBP C11 873 -0.1478 12.011 -874 opls_806 28 PVBP C12 874 -0.068 12.011 -875 opls_806 28 PVBP C13 875 -0.1342 12.011 -876 opls_806 28 PVBP C14 876 -0.1331 12.011 -877 opls_806 28 PVBP C15 877 -0.0686 12.011 -878 opls_806 28 PVBP C16 878 -0.1477 12.011 -879 opls_806 28 PVBP C17 879 0.6338 12.011 -880 opls_801 28 PVBP O18 880 -0.385 15.999 -881 opls_806 28 PVBP C19 881 -0.1236 12.011 -882 opls_806 28 PVBP C20 882 -0.1504 12.011 -883 opls_805 28 PVBP H01 883 0.0964 1.008 -884 opls_805 28 PVBP H02 884 0.0964 1.008 -885 opls_805 28 PVBP H03 885 0.1077 1.008 -886 opls_807 28 PVBP H04 886 0.1524 1.008 -887 opls_807 28 PVBP H05 887 0.16 1.008 -888 opls_805 28 PVBP H06 888 0.1261 1.008 -889 opls_805 28 PVBP H07 889 0.1261 1.008 -890 opls_807 28 PVBP H08 890 0.1794 1.008 -891 opls_807 28 PVBP H09 891 0.1618 1.008 -892 opls_807 28 PVBP H10 892 0.1617 1.008 -893 opls_807 28 PVBP H11 893 0.179 1.008 -894 opls_807 28 PVBP H12 894 0.16 1.008 -895 opls_807 28 PVBP H13 895 0.1524 1.008 -896 opls_800 29 PVBP C01 896 -0.1576 12.011 -897 opls_800 29 PVBP C02 897 -0.0695 12.011 -898 opls_806 29 PVBP C03 898 -0.064 12.011 -899 opls_806 29 PVBP C04 899 -0.1504 12.011 -900 opls_806 29 PVBP C05 900 -0.1236 12.011 -901 opls_806 29 PVBP C06 901 -0.1226 12.011 -902 opls_800 29 PVBP C07 902 0.1714 12.011 -903 opls_803 29 PVBP N08 903 -0.8689 14.007 -904 opls_806 29 PVBP C09 904 0.634 12.011 -905 opls_801 29 PVBP O10 905 -0.3836 15.999 -906 opls_806 29 PVBP C11 906 -0.1478 12.011 -907 opls_806 29 PVBP C12 907 -0.068 12.011 -908 opls_806 29 PVBP C13 908 -0.1342 12.011 -909 opls_806 29 PVBP C14 909 -0.1331 12.011 -910 opls_806 29 PVBP C15 910 -0.0686 12.011 -911 opls_806 29 PVBP C16 911 -0.1477 12.011 -912 opls_806 29 PVBP C17 912 0.6338 12.011 -913 opls_801 29 PVBP O18 913 -0.385 15.999 -914 opls_806 29 PVBP C19 914 -0.1236 12.011 -915 opls_806 29 PVBP C20 915 -0.1504 12.011 -916 opls_805 29 PVBP H01 916 0.0964 1.008 -917 opls_805 29 PVBP H02 917 0.0964 1.008 -918 opls_805 29 PVBP H03 918 0.1077 1.008 -919 opls_807 29 PVBP H04 919 0.1524 1.008 -920 opls_807 29 PVBP H05 920 0.16 1.008 -921 opls_805 29 PVBP H06 921 0.1261 1.008 -922 opls_805 29 PVBP H07 922 0.1261 1.008 -923 opls_807 29 PVBP H08 923 0.1794 1.008 -924 opls_807 29 PVBP H09 924 0.1618 1.008 -925 opls_807 29 PVBP H10 925 0.1617 1.008 -926 opls_807 29 PVBP H11 926 0.179 1.008 -927 opls_807 29 PVBP H12 927 0.16 1.008 -928 opls_807 29 PVBP H13 928 0.1524 1.008 -929 opls_800 30 PVBP C01 929 -0.1576 12.011 -930 opls_800 30 PVBP C02 930 -0.0695 12.011 -931 opls_806 30 PVBP C03 931 -0.064 12.011 -932 opls_806 30 PVBP C04 932 -0.1504 12.011 -933 opls_806 30 PVBP C05 933 -0.1236 12.011 -934 opls_806 30 PVBP C06 934 -0.1226 12.011 -935 opls_800 30 PVBP C07 935 0.1714 12.011 -936 opls_803 30 PVBP N08 936 -0.8689 14.007 -937 opls_806 30 PVBP C09 937 0.634 12.011 -938 opls_801 30 PVBP O10 938 -0.3836 15.999 -939 opls_806 30 PVBP C11 939 -0.1478 12.011 -940 opls_806 30 PVBP C12 940 -0.068 12.011 -941 opls_806 30 PVBP C13 941 -0.1342 12.011 -942 opls_806 30 PVBP C14 942 -0.1331 12.011 -943 opls_806 30 PVBP C15 943 -0.0686 12.011 -944 opls_806 30 PVBP C16 944 -0.1477 12.011 -945 opls_806 30 PVBP C17 945 0.6338 12.011 -946 opls_801 30 PVBP O18 946 -0.385 15.999 -947 opls_806 30 PVBP C19 947 -0.1236 12.011 -948 opls_806 30 PVBP C20 948 -0.1504 12.011 -949 opls_805 30 PVBP H01 949 0.0964 1.008 -950 opls_805 30 PVBP H02 950 0.0964 1.008 -951 opls_805 30 PVBP H03 951 0.1077 1.008 -952 opls_807 30 PVBP H04 952 0.1524 1.008 -953 opls_807 30 PVBP H05 953 0.16 1.008 -954 opls_805 30 PVBP H06 954 0.1261 1.008 -955 opls_805 30 PVBP H07 955 0.1261 1.008 -956 opls_807 30 PVBP H08 956 0.1794 1.008 -957 opls_807 30 PVBP H09 957 0.1618 1.008 -958 opls_807 30 PVBP H10 958 0.1617 1.008 -959 opls_807 30 PVBP H11 959 0.179 1.008 -960 opls_807 30 PVBP H12 960 0.16 1.008 -961 opls_807 30 PVBP H13 961 0.1524 1.008 -962 opls_800 31 PVBP C01 962 -0.1576 12.011 -963 opls_800 31 PVBP C02 963 -0.0695 12.011 -964 opls_806 31 PVBP C03 964 -0.064 12.011 -965 opls_806 31 PVBP C04 965 -0.1504 12.011 -966 opls_806 31 PVBP C05 966 -0.1236 12.011 -967 opls_806 31 PVBP C06 967 -0.1226 12.011 -968 opls_800 31 PVBP C07 968 0.1714 12.011 -969 opls_803 31 PVBP N08 969 -0.8689 14.007 -970 opls_806 31 PVBP C09 970 0.634 12.011 -971 opls_801 31 PVBP O10 971 -0.3836 15.999 -972 opls_806 31 PVBP C11 972 -0.1478 12.011 -973 opls_806 31 PVBP C12 973 -0.068 12.011 -974 opls_806 31 PVBP C13 974 -0.1342 12.011 -975 opls_806 31 PVBP C14 975 -0.1331 12.011 -976 opls_806 31 PVBP C15 976 -0.0686 12.011 -977 opls_806 31 PVBP C16 977 -0.1477 12.011 -978 opls_806 31 PVBP C17 978 0.6338 12.011 -979 opls_801 31 PVBP O18 979 -0.385 15.999 -980 opls_806 31 PVBP C19 980 -0.1236 12.011 -981 opls_806 31 PVBP C20 981 -0.1504 12.011 -982 opls_805 31 PVBP H01 982 0.0964 1.008 -983 opls_805 31 PVBP H02 983 0.0964 1.008 -984 opls_805 31 PVBP H03 984 0.1077 1.008 -985 opls_807 31 PVBP H04 985 0.1524 1.008 -986 opls_807 31 PVBP H05 986 0.16 1.008 -987 opls_805 31 PVBP H06 987 0.1261 1.008 -988 opls_805 31 PVBP H07 988 0.1261 1.008 -989 opls_807 31 PVBP H08 989 0.1794 1.008 -990 opls_807 31 PVBP H09 990 0.1618 1.008 -991 opls_807 31 PVBP H10 991 0.1617 1.008 -992 opls_807 31 PVBP H11 992 0.179 1.008 -993 opls_807 31 PVBP H12 993 0.16 1.008 -994 opls_807 31 PVBP H13 994 0.1524 1.008 -995 opls_800 32 CH3b C1 995 -0.2427 12.011 -996 opls_805 32 CH3b H2 996 0.0809 1.008 -997 opls_805 32 CH3b H3 997 0.0809 1.008 -998 opls_805 32 CH3b H4 998 0.0809 1.008 + 1 opls_135 1 CH3 C1 1 -0.2451 12.011 + 2 opls_140 1 CH3 H2 2 0.0817 1.008 + 3 opls_140 1 CH3 H3 3 0.0817 1.008 + 4 opls_140 1 CH3 H4 4 0.0817 1.008 + 5 opls_135 2 PVBP C01 5 -0.1576 12.011 + 6 opls_135 2 PVBP C02 6 -0.0695 12.011 + 7 opls_145 2 PVBP C03 7 -0.064 12.011 + 8 opls_145 2 PVBP C04 8 -0.1504 12.011 + 9 opls_145 2 PVBP C05 9 -0.1236 12.011 + 10 opls_145 2 PVBP C06 10 -0.1226 12.011 + 11 opls_135 2 PVBP C07 11 0.1714 12.011 + 12 opls_003 2 PVBP N08 12 -0.8689 14.007 + 13 opls_145 2 PVBP C09 13 0.634 12.011 + 14 opls_002 2 PVBP O10 14 -0.3836 15.999 + 15 opls_145 2 PVBP C11 15 -0.1478 12.011 + 16 opls_145 2 PVBP C12 16 -0.068 12.011 + 17 opls_145 2 PVBP C13 17 -0.1342 12.011 + 18 opls_145 2 PVBP C14 18 -0.1331 12.011 + 19 opls_145 2 PVBP C15 19 -0.0686 12.011 + 20 opls_145 2 PVBP C16 20 -0.1477 12.011 + 21 opls_145 2 PVBP C17 21 0.6338 12.011 + 22 opls_002 2 PVBP O18 22 -0.385 15.999 + 23 opls_145 2 PVBP C19 23 -0.1236 12.011 + 24 opls_145 2 PVBP C20 24 -0.1504 12.011 + 25 opls_140 2 PVBP H01 25 0.0964 1.008 + 26 opls_140 2 PVBP H02 26 0.0964 1.008 + 27 opls_140 2 PVBP H03 27 0.1077 1.008 + 28 opls_146 2 PVBP H04 28 0.1524 1.008 + 29 opls_146 2 PVBP H05 29 0.16 1.008 + 30 opls_140 2 PVBP H06 30 0.1261 1.008 + 31 opls_140 2 PVBP H07 31 0.1261 1.008 + 32 opls_146 2 PVBP H08 32 0.1794 1.008 + 33 opls_146 2 PVBP H09 33 0.1618 1.008 + 34 opls_146 2 PVBP H10 34 0.1617 1.008 + 35 opls_146 2 PVBP H11 35 0.179 1.008 + 36 opls_146 2 PVBP H12 36 0.16 1.008 + 37 opls_146 2 PVBP H13 37 0.1524 1.008 + 38 opls_135 3 PVBP C01 38 -0.1576 12.011 + 39 opls_135 3 PVBP C02 39 -0.0695 12.011 + 40 opls_145 3 PVBP C03 40 -0.064 12.011 + 41 opls_145 3 PVBP C04 41 -0.1504 12.011 + 42 opls_145 3 PVBP C05 42 -0.1236 12.011 + 43 opls_145 3 PVBP C06 43 -0.1226 12.011 + 44 opls_135 3 PVBP C07 44 0.1714 12.011 + 45 opls_003 3 PVBP N08 45 -0.8689 14.007 + 46 opls_145 3 PVBP C09 46 0.634 12.011 + 47 opls_002 3 PVBP O10 47 -0.3836 15.999 + 48 opls_145 3 PVBP C11 48 -0.1478 12.011 + 49 opls_145 3 PVBP C12 49 -0.068 12.011 + 50 opls_145 3 PVBP C13 50 -0.1342 12.011 + 51 opls_145 3 PVBP C14 51 -0.1331 12.011 + 52 opls_145 3 PVBP C15 52 -0.0686 12.011 + 53 opls_145 3 PVBP C16 53 -0.1477 12.011 + 54 opls_145 3 PVBP C17 54 0.6338 12.011 + 55 opls_002 3 PVBP O18 55 -0.385 15.999 + 56 opls_145 3 PVBP C19 56 -0.1236 12.011 + 57 opls_145 3 PVBP C20 57 -0.1504 12.011 + 58 opls_140 3 PVBP H01 58 0.0964 1.008 + 59 opls_140 3 PVBP H02 59 0.0964 1.008 + 60 opls_140 3 PVBP H03 60 0.1077 1.008 + 61 opls_146 3 PVBP H04 61 0.1524 1.008 + 62 opls_146 3 PVBP H05 62 0.16 1.008 + 63 opls_140 3 PVBP H06 63 0.1261 1.008 + 64 opls_140 3 PVBP H07 64 0.1261 1.008 + 65 opls_146 3 PVBP H08 65 0.1794 1.008 + 66 opls_146 3 PVBP H09 66 0.1618 1.008 + 67 opls_146 3 PVBP H10 67 0.1617 1.008 + 68 opls_146 3 PVBP H11 68 0.179 1.008 + 69 opls_146 3 PVBP H12 69 0.16 1.008 + 70 opls_146 3 PVBP H13 70 0.1524 1.008 + 71 opls_135 4 PVBP C01 71 -0.1576 12.011 + 72 opls_135 4 PVBP C02 72 -0.0695 12.011 + 73 opls_145 4 PVBP C03 73 -0.064 12.011 + 74 opls_145 4 PVBP C04 74 -0.1504 12.011 + 75 opls_145 4 PVBP C05 75 -0.1236 12.011 + 76 opls_145 4 PVBP C06 76 -0.1226 12.011 + 77 opls_135 4 PVBP C07 77 0.1714 12.011 + 78 opls_003 4 PVBP N08 78 -0.8689 14.007 + 79 opls_145 4 PVBP C09 79 0.634 12.011 + 80 opls_002 4 PVBP O10 80 -0.3836 15.999 + 81 opls_145 4 PVBP C11 81 -0.1478 12.011 + 82 opls_145 4 PVBP C12 82 -0.068 12.011 + 83 opls_145 4 PVBP C13 83 -0.1342 12.011 + 84 opls_145 4 PVBP C14 84 -0.1331 12.011 + 85 opls_145 4 PVBP C15 85 -0.0686 12.011 + 86 opls_145 4 PVBP C16 86 -0.1477 12.011 + 87 opls_145 4 PVBP C17 87 0.6338 12.011 + 88 opls_002 4 PVBP O18 88 -0.385 15.999 + 89 opls_145 4 PVBP C19 89 -0.1236 12.011 + 90 opls_145 4 PVBP C20 90 -0.1504 12.011 + 91 opls_140 4 PVBP H01 91 0.0964 1.008 + 92 opls_140 4 PVBP H02 92 0.0964 1.008 + 93 opls_140 4 PVBP H03 93 0.1077 1.008 + 94 opls_146 4 PVBP H04 94 0.1524 1.008 + 95 opls_146 4 PVBP H05 95 0.16 1.008 + 96 opls_140 4 PVBP H06 96 0.1261 1.008 + 97 opls_140 4 PVBP H07 97 0.1261 1.008 + 98 opls_146 4 PVBP H08 98 0.1794 1.008 + 99 opls_146 4 PVBP H09 99 0.1618 1.008 +100 opls_146 4 PVBP H10 100 0.1617 1.008 +101 opls_146 4 PVBP H11 101 0.179 1.008 +102 opls_146 4 PVBP H12 102 0.16 1.008 +103 opls_146 4 PVBP H13 103 0.1524 1.008 +104 opls_135 5 PVBP C01 104 -0.1576 12.011 +105 opls_135 5 PVBP C02 105 -0.0695 12.011 +106 opls_145 5 PVBP C03 106 -0.064 12.011 +107 opls_145 5 PVBP C04 107 -0.1504 12.011 +108 opls_145 5 PVBP C05 108 -0.1236 12.011 +109 opls_145 5 PVBP C06 109 -0.1226 12.011 +110 opls_135 5 PVBP C07 110 0.1714 12.011 +111 opls_003 5 PVBP N08 111 -0.8689 14.007 +112 opls_145 5 PVBP C09 112 0.634 12.011 +113 opls_002 5 PVBP O10 113 -0.3836 15.999 +114 opls_145 5 PVBP C11 114 -0.1478 12.011 +115 opls_145 5 PVBP C12 115 -0.068 12.011 +116 opls_145 5 PVBP C13 116 -0.1342 12.011 +117 opls_145 5 PVBP C14 117 -0.1331 12.011 +118 opls_145 5 PVBP C15 118 -0.0686 12.011 +119 opls_145 5 PVBP C16 119 -0.1477 12.011 +120 opls_145 5 PVBP C17 120 0.6338 12.011 +121 opls_002 5 PVBP O18 121 -0.385 15.999 +122 opls_145 5 PVBP C19 122 -0.1236 12.011 +123 opls_145 5 PVBP C20 123 -0.1504 12.011 +124 opls_140 5 PVBP H01 124 0.0964 1.008 +125 opls_140 5 PVBP H02 125 0.0964 1.008 +126 opls_140 5 PVBP H03 126 0.1077 1.008 +127 opls_146 5 PVBP H04 127 0.1524 1.008 +128 opls_146 5 PVBP H05 128 0.16 1.008 +129 opls_140 5 PVBP H06 129 0.1261 1.008 +130 opls_140 5 PVBP H07 130 0.1261 1.008 +131 opls_146 5 PVBP H08 131 0.1794 1.008 +132 opls_146 5 PVBP H09 132 0.1618 1.008 +133 opls_146 5 PVBP H10 133 0.1617 1.008 +134 opls_146 5 PVBP H11 134 0.179 1.008 +135 opls_146 5 PVBP H12 135 0.16 1.008 +136 opls_146 5 PVBP H13 136 0.1524 1.008 +137 opls_135 6 PVBP C01 137 -0.1576 12.011 +138 opls_135 6 PVBP C02 138 -0.0695 12.011 +139 opls_145 6 PVBP C03 139 -0.064 12.011 +140 opls_145 6 PVBP C04 140 -0.1504 12.011 +141 opls_145 6 PVBP C05 141 -0.1236 12.011 +142 opls_145 6 PVBP C06 142 -0.1226 12.011 +143 opls_135 6 PVBP C07 143 0.1714 12.011 +144 opls_003 6 PVBP N08 144 -0.8689 14.007 +145 opls_145 6 PVBP C09 145 0.634 12.011 +146 opls_002 6 PVBP O10 146 -0.3836 15.999 +147 opls_145 6 PVBP C11 147 -0.1478 12.011 +148 opls_145 6 PVBP C12 148 -0.068 12.011 +149 opls_145 6 PVBP C13 149 -0.1342 12.011 +150 opls_145 6 PVBP C14 150 -0.1331 12.011 +151 opls_145 6 PVBP C15 151 -0.0686 12.011 +152 opls_145 6 PVBP C16 152 -0.1477 12.011 +153 opls_145 6 PVBP C17 153 0.6338 12.011 +154 opls_002 6 PVBP O18 154 -0.385 15.999 +155 opls_145 6 PVBP C19 155 -0.1236 12.011 +156 opls_145 6 PVBP C20 156 -0.1504 12.011 +157 opls_140 6 PVBP H01 157 0.0964 1.008 +158 opls_140 6 PVBP H02 158 0.0964 1.008 +159 opls_140 6 PVBP H03 159 0.1077 1.008 +160 opls_146 6 PVBP H04 160 0.1524 1.008 +161 opls_146 6 PVBP H05 161 0.16 1.008 +162 opls_140 6 PVBP H06 162 0.1261 1.008 +163 opls_140 6 PVBP H07 163 0.1261 1.008 +164 opls_146 6 PVBP H08 164 0.1794 1.008 +165 opls_146 6 PVBP H09 165 0.1618 1.008 +166 opls_146 6 PVBP H10 166 0.1617 1.008 +167 opls_146 6 PVBP H11 167 0.179 1.008 +168 opls_146 6 PVBP H12 168 0.16 1.008 +169 opls_146 6 PVBP H13 169 0.1524 1.008 +170 opls_135 7 PVBP C01 170 -0.1576 12.011 +171 opls_135 7 PVBP C02 171 -0.0695 12.011 +172 opls_145 7 PVBP C03 172 -0.064 12.011 +173 opls_145 7 PVBP C04 173 -0.1504 12.011 +174 opls_145 7 PVBP C05 174 -0.1236 12.011 +175 opls_145 7 PVBP C06 175 -0.1226 12.011 +176 opls_135 7 PVBP C07 176 0.1714 12.011 +177 opls_003 7 PVBP N08 177 -0.8689 14.007 +178 opls_145 7 PVBP C09 178 0.634 12.011 +179 opls_002 7 PVBP O10 179 -0.3836 15.999 +180 opls_145 7 PVBP C11 180 -0.1478 12.011 +181 opls_145 7 PVBP C12 181 -0.068 12.011 +182 opls_145 7 PVBP C13 182 -0.1342 12.011 +183 opls_145 7 PVBP C14 183 -0.1331 12.011 +184 opls_145 7 PVBP C15 184 -0.0686 12.011 +185 opls_145 7 PVBP C16 185 -0.1477 12.011 +186 opls_145 7 PVBP C17 186 0.6338 12.011 +187 opls_002 7 PVBP O18 187 -0.385 15.999 +188 opls_145 7 PVBP C19 188 -0.1236 12.011 +189 opls_145 7 PVBP C20 189 -0.1504 12.011 +190 opls_140 7 PVBP H01 190 0.0964 1.008 +191 opls_140 7 PVBP H02 191 0.0964 1.008 +192 opls_140 7 PVBP H03 192 0.1077 1.008 +193 opls_146 7 PVBP H04 193 0.1524 1.008 +194 opls_146 7 PVBP H05 194 0.16 1.008 +195 opls_140 7 PVBP H06 195 0.1261 1.008 +196 opls_140 7 PVBP H07 196 0.1261 1.008 +197 opls_146 7 PVBP H08 197 0.1794 1.008 +198 opls_146 7 PVBP H09 198 0.1618 1.008 +199 opls_146 7 PVBP H10 199 0.1617 1.008 +200 opls_146 7 PVBP H11 200 0.179 1.008 +201 opls_146 7 PVBP H12 201 0.16 1.008 +202 opls_146 7 PVBP H13 202 0.1524 1.008 +203 opls_135 8 PVBP C01 203 -0.1576 12.011 +204 opls_135 8 PVBP C02 204 -0.0695 12.011 +205 opls_145 8 PVBP C03 205 -0.064 12.011 +206 opls_145 8 PVBP C04 206 -0.1504 12.011 +207 opls_145 8 PVBP C05 207 -0.1236 12.011 +208 opls_145 8 PVBP C06 208 -0.1226 12.011 +209 opls_135 8 PVBP C07 209 0.1714 12.011 +210 opls_003 8 PVBP N08 210 -0.8689 14.007 +211 opls_145 8 PVBP C09 211 0.634 12.011 +212 opls_002 8 PVBP O10 212 -0.3836 15.999 +213 opls_145 8 PVBP C11 213 -0.1478 12.011 +214 opls_145 8 PVBP C12 214 -0.068 12.011 +215 opls_145 8 PVBP C13 215 -0.1342 12.011 +216 opls_145 8 PVBP C14 216 -0.1331 12.011 +217 opls_145 8 PVBP C15 217 -0.0686 12.011 +218 opls_145 8 PVBP C16 218 -0.1477 12.011 +219 opls_145 8 PVBP C17 219 0.6338 12.011 +220 opls_002 8 PVBP O18 220 -0.385 15.999 +221 opls_145 8 PVBP C19 221 -0.1236 12.011 +222 opls_145 8 PVBP C20 222 -0.1504 12.011 +223 opls_140 8 PVBP H01 223 0.0964 1.008 +224 opls_140 8 PVBP H02 224 0.0964 1.008 +225 opls_140 8 PVBP H03 225 0.1077 1.008 +226 opls_146 8 PVBP H04 226 0.1524 1.008 +227 opls_146 8 PVBP H05 227 0.16 1.008 +228 opls_140 8 PVBP H06 228 0.1261 1.008 +229 opls_140 8 PVBP H07 229 0.1261 1.008 +230 opls_146 8 PVBP H08 230 0.1794 1.008 +231 opls_146 8 PVBP H09 231 0.1618 1.008 +232 opls_146 8 PVBP H10 232 0.1617 1.008 +233 opls_146 8 PVBP H11 233 0.179 1.008 +234 opls_146 8 PVBP H12 234 0.16 1.008 +235 opls_146 8 PVBP H13 235 0.1524 1.008 +236 opls_135 9 PVBP C01 236 -0.1576 12.011 +237 opls_135 9 PVBP C02 237 -0.0695 12.011 +238 opls_145 9 PVBP C03 238 -0.064 12.011 +239 opls_145 9 PVBP C04 239 -0.1504 12.011 +240 opls_145 9 PVBP C05 240 -0.1236 12.011 +241 opls_145 9 PVBP C06 241 -0.1226 12.011 +242 opls_135 9 PVBP C07 242 0.1714 12.011 +243 opls_003 9 PVBP N08 243 -0.8689 14.007 +244 opls_145 9 PVBP C09 244 0.634 12.011 +245 opls_002 9 PVBP O10 245 -0.3836 15.999 +246 opls_145 9 PVBP C11 246 -0.1478 12.011 +247 opls_145 9 PVBP C12 247 -0.068 12.011 +248 opls_145 9 PVBP C13 248 -0.1342 12.011 +249 opls_145 9 PVBP C14 249 -0.1331 12.011 +250 opls_145 9 PVBP C15 250 -0.0686 12.011 +251 opls_145 9 PVBP C16 251 -0.1477 12.011 +252 opls_145 9 PVBP C17 252 0.6338 12.011 +253 opls_002 9 PVBP O18 253 -0.385 15.999 +254 opls_145 9 PVBP C19 254 -0.1236 12.011 +255 opls_145 9 PVBP C20 255 -0.1504 12.011 +256 opls_140 9 PVBP H01 256 0.0964 1.008 +257 opls_140 9 PVBP H02 257 0.0964 1.008 +258 opls_140 9 PVBP H03 258 0.1077 1.008 +259 opls_146 9 PVBP H04 259 0.1524 1.008 +260 opls_146 9 PVBP H05 260 0.16 1.008 +261 opls_140 9 PVBP H06 261 0.1261 1.008 +262 opls_140 9 PVBP H07 262 0.1261 1.008 +263 opls_146 9 PVBP H08 263 0.1794 1.008 +264 opls_146 9 PVBP H09 264 0.1618 1.008 +265 opls_146 9 PVBP H10 265 0.1617 1.008 +266 opls_146 9 PVBP H11 266 0.179 1.008 +267 opls_146 9 PVBP H12 267 0.16 1.008 +268 opls_146 9 PVBP H13 268 0.1524 1.008 +269 opls_135 10 PVBP C01 269 -0.1576 12.011 +270 opls_135 10 PVBP C02 270 -0.0695 12.011 +271 opls_145 10 PVBP C03 271 -0.064 12.011 +272 opls_145 10 PVBP C04 272 -0.1504 12.011 +273 opls_145 10 PVBP C05 273 -0.1236 12.011 +274 opls_145 10 PVBP C06 274 -0.1226 12.011 +275 opls_135 10 PVBP C07 275 0.1714 12.011 +276 opls_003 10 PVBP N08 276 -0.8689 14.007 +277 opls_145 10 PVBP C09 277 0.634 12.011 +278 opls_002 10 PVBP O10 278 -0.3836 15.999 +279 opls_145 10 PVBP C11 279 -0.1478 12.011 +280 opls_145 10 PVBP C12 280 -0.068 12.011 +281 opls_145 10 PVBP C13 281 -0.1342 12.011 +282 opls_145 10 PVBP C14 282 -0.1331 12.011 +283 opls_145 10 PVBP C15 283 -0.0686 12.011 +284 opls_145 10 PVBP C16 284 -0.1477 12.011 +285 opls_145 10 PVBP C17 285 0.6338 12.011 +286 opls_002 10 PVBP O18 286 -0.385 15.999 +287 opls_145 10 PVBP C19 287 -0.1236 12.011 +288 opls_145 10 PVBP C20 288 -0.1504 12.011 +289 opls_140 10 PVBP H01 289 0.0964 1.008 +290 opls_140 10 PVBP H02 290 0.0964 1.008 +291 opls_140 10 PVBP H03 291 0.1077 1.008 +292 opls_146 10 PVBP H04 292 0.1524 1.008 +293 opls_146 10 PVBP H05 293 0.16 1.008 +294 opls_140 10 PVBP H06 294 0.1261 1.008 +295 opls_140 10 PVBP H07 295 0.1261 1.008 +296 opls_146 10 PVBP H08 296 0.1794 1.008 +297 opls_146 10 PVBP H09 297 0.1618 1.008 +298 opls_146 10 PVBP H10 298 0.1617 1.008 +299 opls_146 10 PVBP H11 299 0.179 1.008 +300 opls_146 10 PVBP H12 300 0.16 1.008 +301 opls_146 10 PVBP H13 301 0.1524 1.008 +302 opls_135 11 PVBP C01 302 -0.1576 12.011 +303 opls_135 11 PVBP C02 303 -0.0695 12.011 +304 opls_145 11 PVBP C03 304 -0.064 12.011 +305 opls_145 11 PVBP C04 305 -0.1504 12.011 +306 opls_145 11 PVBP C05 306 -0.1236 12.011 +307 opls_145 11 PVBP C06 307 -0.1226 12.011 +308 opls_135 11 PVBP C07 308 0.1714 12.011 +309 opls_003 11 PVBP N08 309 -0.8689 14.007 +310 opls_145 11 PVBP C09 310 0.634 12.011 +311 opls_002 11 PVBP O10 311 -0.3836 15.999 +312 opls_145 11 PVBP C11 312 -0.1478 12.011 +313 opls_145 11 PVBP C12 313 -0.068 12.011 +314 opls_145 11 PVBP C13 314 -0.1342 12.011 +315 opls_145 11 PVBP C14 315 -0.1331 12.011 +316 opls_145 11 PVBP C15 316 -0.0686 12.011 +317 opls_145 11 PVBP C16 317 -0.1477 12.011 +318 opls_145 11 PVBP C17 318 0.6338 12.011 +319 opls_002 11 PVBP O18 319 -0.385 15.999 +320 opls_145 11 PVBP C19 320 -0.1236 12.011 +321 opls_145 11 PVBP C20 321 -0.1504 12.011 +322 opls_140 11 PVBP H01 322 0.0964 1.008 +323 opls_140 11 PVBP H02 323 0.0964 1.008 +324 opls_140 11 PVBP H03 324 0.1077 1.008 +325 opls_146 11 PVBP H04 325 0.1524 1.008 +326 opls_146 11 PVBP H05 326 0.16 1.008 +327 opls_140 11 PVBP H06 327 0.1261 1.008 +328 opls_140 11 PVBP H07 328 0.1261 1.008 +329 opls_146 11 PVBP H08 329 0.1794 1.008 +330 opls_146 11 PVBP H09 330 0.1618 1.008 +331 opls_146 11 PVBP H10 331 0.1617 1.008 +332 opls_146 11 PVBP H11 332 0.179 1.008 +333 opls_146 11 PVBP H12 333 0.16 1.008 +334 opls_146 11 PVBP H13 334 0.1524 1.008 +335 opls_135 12 PVBP C01 335 -0.1576 12.011 +336 opls_135 12 PVBP C02 336 -0.0695 12.011 +337 opls_145 12 PVBP C03 337 -0.064 12.011 +338 opls_145 12 PVBP C04 338 -0.1504 12.011 +339 opls_145 12 PVBP C05 339 -0.1236 12.011 +340 opls_145 12 PVBP C06 340 -0.1226 12.011 +341 opls_135 12 PVBP C07 341 0.1714 12.011 +342 opls_003 12 PVBP N08 342 -0.8689 14.007 +343 opls_145 12 PVBP C09 343 0.634 12.011 +344 opls_002 12 PVBP O10 344 -0.3836 15.999 +345 opls_145 12 PVBP C11 345 -0.1478 12.011 +346 opls_145 12 PVBP C12 346 -0.068 12.011 +347 opls_145 12 PVBP C13 347 -0.1342 12.011 +348 opls_145 12 PVBP C14 348 -0.1331 12.011 +349 opls_145 12 PVBP C15 349 -0.0686 12.011 +350 opls_145 12 PVBP C16 350 -0.1477 12.011 +351 opls_145 12 PVBP C17 351 0.6338 12.011 +352 opls_002 12 PVBP O18 352 -0.385 15.999 +353 opls_145 12 PVBP C19 353 -0.1236 12.011 +354 opls_145 12 PVBP C20 354 -0.1504 12.011 +355 opls_140 12 PVBP H01 355 0.0964 1.008 +356 opls_140 12 PVBP H02 356 0.0964 1.008 +357 opls_140 12 PVBP H03 357 0.1077 1.008 +358 opls_146 12 PVBP H04 358 0.1524 1.008 +359 opls_146 12 PVBP H05 359 0.16 1.008 +360 opls_140 12 PVBP H06 360 0.1261 1.008 +361 opls_140 12 PVBP H07 361 0.1261 1.008 +362 opls_146 12 PVBP H08 362 0.1794 1.008 +363 opls_146 12 PVBP H09 363 0.1618 1.008 +364 opls_146 12 PVBP H10 364 0.1617 1.008 +365 opls_146 12 PVBP H11 365 0.179 1.008 +366 opls_146 12 PVBP H12 366 0.16 1.008 +367 opls_146 12 PVBP H13 367 0.1524 1.008 +368 opls_135 13 PVBP C01 368 -0.1576 12.011 +369 opls_135 13 PVBP C02 369 -0.0695 12.011 +370 opls_145 13 PVBP C03 370 -0.064 12.011 +371 opls_145 13 PVBP C04 371 -0.1504 12.011 +372 opls_145 13 PVBP C05 372 -0.1236 12.011 +373 opls_145 13 PVBP C06 373 -0.1226 12.011 +374 opls_135 13 PVBP C07 374 0.1714 12.011 +375 opls_003 13 PVBP N08 375 -0.8689 14.007 +376 opls_145 13 PVBP C09 376 0.634 12.011 +377 opls_002 13 PVBP O10 377 -0.3836 15.999 +378 opls_145 13 PVBP C11 378 -0.1478 12.011 +379 opls_145 13 PVBP C12 379 -0.068 12.011 +380 opls_145 13 PVBP C13 380 -0.1342 12.011 +381 opls_145 13 PVBP C14 381 -0.1331 12.011 +382 opls_145 13 PVBP C15 382 -0.0686 12.011 +383 opls_145 13 PVBP C16 383 -0.1477 12.011 +384 opls_145 13 PVBP C17 384 0.6338 12.011 +385 opls_002 13 PVBP O18 385 -0.385 15.999 +386 opls_145 13 PVBP C19 386 -0.1236 12.011 +387 opls_145 13 PVBP C20 387 -0.1504 12.011 +388 opls_140 13 PVBP H01 388 0.0964 1.008 +389 opls_140 13 PVBP H02 389 0.0964 1.008 +390 opls_140 13 PVBP H03 390 0.1077 1.008 +391 opls_146 13 PVBP H04 391 0.1524 1.008 +392 opls_146 13 PVBP H05 392 0.16 1.008 +393 opls_140 13 PVBP H06 393 0.1261 1.008 +394 opls_140 13 PVBP H07 394 0.1261 1.008 +395 opls_146 13 PVBP H08 395 0.1794 1.008 +396 opls_146 13 PVBP H09 396 0.1618 1.008 +397 opls_146 13 PVBP H10 397 0.1617 1.008 +398 opls_146 13 PVBP H11 398 0.179 1.008 +399 opls_146 13 PVBP H12 399 0.16 1.008 +400 opls_146 13 PVBP H13 400 0.1524 1.008 +401 opls_135 14 PVBP C01 401 -0.1576 12.011 +402 opls_135 14 PVBP C02 402 -0.0695 12.011 +403 opls_145 14 PVBP C03 403 -0.064 12.011 +404 opls_145 14 PVBP C04 404 -0.1504 12.011 +405 opls_145 14 PVBP C05 405 -0.1236 12.011 +406 opls_145 14 PVBP C06 406 -0.1226 12.011 +407 opls_135 14 PVBP C07 407 0.1714 12.011 +408 opls_003 14 PVBP N08 408 -0.8689 14.007 +409 opls_145 14 PVBP C09 409 0.634 12.011 +410 opls_002 14 PVBP O10 410 -0.3836 15.999 +411 opls_145 14 PVBP C11 411 -0.1478 12.011 +412 opls_145 14 PVBP C12 412 -0.068 12.011 +413 opls_145 14 PVBP C13 413 -0.1342 12.011 +414 opls_145 14 PVBP C14 414 -0.1331 12.011 +415 opls_145 14 PVBP C15 415 -0.0686 12.011 +416 opls_145 14 PVBP C16 416 -0.1477 12.011 +417 opls_145 14 PVBP C17 417 0.6338 12.011 +418 opls_002 14 PVBP O18 418 -0.385 15.999 +419 opls_145 14 PVBP C19 419 -0.1236 12.011 +420 opls_145 14 PVBP C20 420 -0.1504 12.011 +421 opls_140 14 PVBP H01 421 0.0964 1.008 +422 opls_140 14 PVBP H02 422 0.0964 1.008 +423 opls_140 14 PVBP H03 423 0.1077 1.008 +424 opls_146 14 PVBP H04 424 0.1524 1.008 +425 opls_146 14 PVBP H05 425 0.16 1.008 +426 opls_140 14 PVBP H06 426 0.1261 1.008 +427 opls_140 14 PVBP H07 427 0.1261 1.008 +428 opls_146 14 PVBP H08 428 0.1794 1.008 +429 opls_146 14 PVBP H09 429 0.1618 1.008 +430 opls_146 14 PVBP H10 430 0.1617 1.008 +431 opls_146 14 PVBP H11 431 0.179 1.008 +432 opls_146 14 PVBP H12 432 0.16 1.008 +433 opls_146 14 PVBP H13 433 0.1524 1.008 +434 opls_135 15 PVBP C01 434 -0.1576 12.011 +435 opls_135 15 PVBP C02 435 -0.0695 12.011 +436 opls_145 15 PVBP C03 436 -0.064 12.011 +437 opls_145 15 PVBP C04 437 -0.1504 12.011 +438 opls_145 15 PVBP C05 438 -0.1236 12.011 +439 opls_145 15 PVBP C06 439 -0.1226 12.011 +440 opls_135 15 PVBP C07 440 0.1714 12.011 +441 opls_003 15 PVBP N08 441 -0.8689 14.007 +442 opls_145 15 PVBP C09 442 0.634 12.011 +443 opls_002 15 PVBP O10 443 -0.3836 15.999 +444 opls_145 15 PVBP C11 444 -0.1478 12.011 +445 opls_145 15 PVBP C12 445 -0.068 12.011 +446 opls_145 15 PVBP C13 446 -0.1342 12.011 +447 opls_145 15 PVBP C14 447 -0.1331 12.011 +448 opls_145 15 PVBP C15 448 -0.0686 12.011 +449 opls_145 15 PVBP C16 449 -0.1477 12.011 +450 opls_145 15 PVBP C17 450 0.6338 12.011 +451 opls_002 15 PVBP O18 451 -0.385 15.999 +452 opls_145 15 PVBP C19 452 -0.1236 12.011 +453 opls_145 15 PVBP C20 453 -0.1504 12.011 +454 opls_140 15 PVBP H01 454 0.0964 1.008 +455 opls_140 15 PVBP H02 455 0.0964 1.008 +456 opls_140 15 PVBP H03 456 0.1077 1.008 +457 opls_146 15 PVBP H04 457 0.1524 1.008 +458 opls_146 15 PVBP H05 458 0.16 1.008 +459 opls_140 15 PVBP H06 459 0.1261 1.008 +460 opls_140 15 PVBP H07 460 0.1261 1.008 +461 opls_146 15 PVBP H08 461 0.1794 1.008 +462 opls_146 15 PVBP H09 462 0.1618 1.008 +463 opls_146 15 PVBP H10 463 0.1617 1.008 +464 opls_146 15 PVBP H11 464 0.179 1.008 +465 opls_146 15 PVBP H12 465 0.16 1.008 +466 opls_146 15 PVBP H13 466 0.1524 1.008 +467 opls_135 16 PVBP C01 467 -0.1576 12.011 +468 opls_135 16 PVBP C02 468 -0.0695 12.011 +469 opls_145 16 PVBP C03 469 -0.064 12.011 +470 opls_145 16 PVBP C04 470 -0.1504 12.011 +471 opls_145 16 PVBP C05 471 -0.1236 12.011 +472 opls_145 16 PVBP C06 472 -0.1226 12.011 +473 opls_135 16 PVBP C07 473 0.1714 12.011 +474 opls_003 16 PVBP N08 474 -0.8689 14.007 +475 opls_145 16 PVBP C09 475 0.634 12.011 +476 opls_002 16 PVBP O10 476 -0.3836 15.999 +477 opls_145 16 PVBP C11 477 -0.1478 12.011 +478 opls_145 16 PVBP C12 478 -0.068 12.011 +479 opls_145 16 PVBP C13 479 -0.1342 12.011 +480 opls_145 16 PVBP C14 480 -0.1331 12.011 +481 opls_145 16 PVBP C15 481 -0.0686 12.011 +482 opls_145 16 PVBP C16 482 -0.1477 12.011 +483 opls_145 16 PVBP C17 483 0.6338 12.011 +484 opls_002 16 PVBP O18 484 -0.385 15.999 +485 opls_145 16 PVBP C19 485 -0.1236 12.011 +486 opls_145 16 PVBP C20 486 -0.1504 12.011 +487 opls_140 16 PVBP H01 487 0.0964 1.008 +488 opls_140 16 PVBP H02 488 0.0964 1.008 +489 opls_140 16 PVBP H03 489 0.1077 1.008 +490 opls_146 16 PVBP H04 490 0.1524 1.008 +491 opls_146 16 PVBP H05 491 0.16 1.008 +492 opls_140 16 PVBP H06 492 0.1261 1.008 +493 opls_140 16 PVBP H07 493 0.1261 1.008 +494 opls_146 16 PVBP H08 494 0.1794 1.008 +495 opls_146 16 PVBP H09 495 0.1618 1.008 +496 opls_146 16 PVBP H10 496 0.1617 1.008 +497 opls_146 16 PVBP H11 497 0.179 1.008 +498 opls_146 16 PVBP H12 498 0.16 1.008 +499 opls_146 16 PVBP H13 499 0.1524 1.008 +500 opls_135 17 PVBP C01 500 -0.1576 12.011 +501 opls_135 17 PVBP C02 501 -0.0695 12.011 +502 opls_145 17 PVBP C03 502 -0.064 12.011 +503 opls_145 17 PVBP C04 503 -0.1504 12.011 +504 opls_145 17 PVBP C05 504 -0.1236 12.011 +505 opls_145 17 PVBP C06 505 -0.1226 12.011 +506 opls_135 17 PVBP C07 506 0.1714 12.011 +507 opls_003 17 PVBP N08 507 -0.8689 14.007 +508 opls_145 17 PVBP C09 508 0.634 12.011 +509 opls_002 17 PVBP O10 509 -0.3836 15.999 +510 opls_145 17 PVBP C11 510 -0.1478 12.011 +511 opls_145 17 PVBP C12 511 -0.068 12.011 +512 opls_145 17 PVBP C13 512 -0.1342 12.011 +513 opls_145 17 PVBP C14 513 -0.1331 12.011 +514 opls_145 17 PVBP C15 514 -0.0686 12.011 +515 opls_145 17 PVBP C16 515 -0.1477 12.011 +516 opls_145 17 PVBP C17 516 0.6338 12.011 +517 opls_002 17 PVBP O18 517 -0.385 15.999 +518 opls_145 17 PVBP C19 518 -0.1236 12.011 +519 opls_145 17 PVBP C20 519 -0.1504 12.011 +520 opls_140 17 PVBP H01 520 0.0964 1.008 +521 opls_140 17 PVBP H02 521 0.0964 1.008 +522 opls_140 17 PVBP H03 522 0.1077 1.008 +523 opls_146 17 PVBP H04 523 0.1524 1.008 +524 opls_146 17 PVBP H05 524 0.16 1.008 +525 opls_140 17 PVBP H06 525 0.1261 1.008 +526 opls_140 17 PVBP H07 526 0.1261 1.008 +527 opls_146 17 PVBP H08 527 0.1794 1.008 +528 opls_146 17 PVBP H09 528 0.1618 1.008 +529 opls_146 17 PVBP H10 529 0.1617 1.008 +530 opls_146 17 PVBP H11 530 0.179 1.008 +531 opls_146 17 PVBP H12 531 0.16 1.008 +532 opls_146 17 PVBP H13 532 0.1524 1.008 +533 opls_135 18 PVBP C01 533 -0.1576 12.011 +534 opls_135 18 PVBP C02 534 -0.0695 12.011 +535 opls_145 18 PVBP C03 535 -0.064 12.011 +536 opls_145 18 PVBP C04 536 -0.1504 12.011 +537 opls_145 18 PVBP C05 537 -0.1236 12.011 +538 opls_145 18 PVBP C06 538 -0.1226 12.011 +539 opls_135 18 PVBP C07 539 0.1714 12.011 +540 opls_003 18 PVBP N08 540 -0.8689 14.007 +541 opls_145 18 PVBP C09 541 0.634 12.011 +542 opls_002 18 PVBP O10 542 -0.3836 15.999 +543 opls_145 18 PVBP C11 543 -0.1478 12.011 +544 opls_145 18 PVBP C12 544 -0.068 12.011 +545 opls_145 18 PVBP C13 545 -0.1342 12.011 +546 opls_145 18 PVBP C14 546 -0.1331 12.011 +547 opls_145 18 PVBP C15 547 -0.0686 12.011 +548 opls_145 18 PVBP C16 548 -0.1477 12.011 +549 opls_145 18 PVBP C17 549 0.6338 12.011 +550 opls_002 18 PVBP O18 550 -0.385 15.999 +551 opls_145 18 PVBP C19 551 -0.1236 12.011 +552 opls_145 18 PVBP C20 552 -0.1504 12.011 +553 opls_140 18 PVBP H01 553 0.0964 1.008 +554 opls_140 18 PVBP H02 554 0.0964 1.008 +555 opls_140 18 PVBP H03 555 0.1077 1.008 +556 opls_146 18 PVBP H04 556 0.1524 1.008 +557 opls_146 18 PVBP H05 557 0.16 1.008 +558 opls_140 18 PVBP H06 558 0.1261 1.008 +559 opls_140 18 PVBP H07 559 0.1261 1.008 +560 opls_146 18 PVBP H08 560 0.1794 1.008 +561 opls_146 18 PVBP H09 561 0.1618 1.008 +562 opls_146 18 PVBP H10 562 0.1617 1.008 +563 opls_146 18 PVBP H11 563 0.179 1.008 +564 opls_146 18 PVBP H12 564 0.16 1.008 +565 opls_146 18 PVBP H13 565 0.1524 1.008 +566 opls_135 19 PVBP C01 566 -0.1576 12.011 +567 opls_135 19 PVBP C02 567 -0.0695 12.011 +568 opls_145 19 PVBP C03 568 -0.064 12.011 +569 opls_145 19 PVBP C04 569 -0.1504 12.011 +570 opls_145 19 PVBP C05 570 -0.1236 12.011 +571 opls_145 19 PVBP C06 571 -0.1226 12.011 +572 opls_135 19 PVBP C07 572 0.1714 12.011 +573 opls_003 19 PVBP N08 573 -0.8689 14.007 +574 opls_145 19 PVBP C09 574 0.634 12.011 +575 opls_002 19 PVBP O10 575 -0.3836 15.999 +576 opls_145 19 PVBP C11 576 -0.1478 12.011 +577 opls_145 19 PVBP C12 577 -0.068 12.011 +578 opls_145 19 PVBP C13 578 -0.1342 12.011 +579 opls_145 19 PVBP C14 579 -0.1331 12.011 +580 opls_145 19 PVBP C15 580 -0.0686 12.011 +581 opls_145 19 PVBP C16 581 -0.1477 12.011 +582 opls_145 19 PVBP C17 582 0.6338 12.011 +583 opls_002 19 PVBP O18 583 -0.385 15.999 +584 opls_145 19 PVBP C19 584 -0.1236 12.011 +585 opls_145 19 PVBP C20 585 -0.1504 12.011 +586 opls_140 19 PVBP H01 586 0.0964 1.008 +587 opls_140 19 PVBP H02 587 0.0964 1.008 +588 opls_140 19 PVBP H03 588 0.1077 1.008 +589 opls_146 19 PVBP H04 589 0.1524 1.008 +590 opls_146 19 PVBP H05 590 0.16 1.008 +591 opls_140 19 PVBP H06 591 0.1261 1.008 +592 opls_140 19 PVBP H07 592 0.1261 1.008 +593 opls_146 19 PVBP H08 593 0.1794 1.008 +594 opls_146 19 PVBP H09 594 0.1618 1.008 +595 opls_146 19 PVBP H10 595 0.1617 1.008 +596 opls_146 19 PVBP H11 596 0.179 1.008 +597 opls_146 19 PVBP H12 597 0.16 1.008 +598 opls_146 19 PVBP H13 598 0.1524 1.008 +599 opls_135 20 PVBP C01 599 -0.1576 12.011 +600 opls_135 20 PVBP C02 600 -0.0695 12.011 +601 opls_145 20 PVBP C03 601 -0.064 12.011 +602 opls_145 20 PVBP C04 602 -0.1504 12.011 +603 opls_145 20 PVBP C05 603 -0.1236 12.011 +604 opls_145 20 PVBP C06 604 -0.1226 12.011 +605 opls_135 20 PVBP C07 605 0.1714 12.011 +606 opls_003 20 PVBP N08 606 -0.8689 14.007 +607 opls_145 20 PVBP C09 607 0.634 12.011 +608 opls_002 20 PVBP O10 608 -0.3836 15.999 +609 opls_145 20 PVBP C11 609 -0.1478 12.011 +610 opls_145 20 PVBP C12 610 -0.068 12.011 +611 opls_145 20 PVBP C13 611 -0.1342 12.011 +612 opls_145 20 PVBP C14 612 -0.1331 12.011 +613 opls_145 20 PVBP C15 613 -0.0686 12.011 +614 opls_145 20 PVBP C16 614 -0.1477 12.011 +615 opls_145 20 PVBP C17 615 0.6338 12.011 +616 opls_002 20 PVBP O18 616 -0.385 15.999 +617 opls_145 20 PVBP C19 617 -0.1236 12.011 +618 opls_145 20 PVBP C20 618 -0.1504 12.011 +619 opls_140 20 PVBP H01 619 0.0964 1.008 +620 opls_140 20 PVBP H02 620 0.0964 1.008 +621 opls_140 20 PVBP H03 621 0.1077 1.008 +622 opls_146 20 PVBP H04 622 0.1524 1.008 +623 opls_146 20 PVBP H05 623 0.16 1.008 +624 opls_140 20 PVBP H06 624 0.1261 1.008 +625 opls_140 20 PVBP H07 625 0.1261 1.008 +626 opls_146 20 PVBP H08 626 0.1794 1.008 +627 opls_146 20 PVBP H09 627 0.1618 1.008 +628 opls_146 20 PVBP H10 628 0.1617 1.008 +629 opls_146 20 PVBP H11 629 0.179 1.008 +630 opls_146 20 PVBP H12 630 0.16 1.008 +631 opls_146 20 PVBP H13 631 0.1524 1.008 +632 opls_135 21 PVBP C01 632 -0.1576 12.011 +633 opls_135 21 PVBP C02 633 -0.0695 12.011 +634 opls_145 21 PVBP C03 634 -0.064 12.011 +635 opls_145 21 PVBP C04 635 -0.1504 12.011 +636 opls_145 21 PVBP C05 636 -0.1236 12.011 +637 opls_145 21 PVBP C06 637 -0.1226 12.011 +638 opls_135 21 PVBP C07 638 0.1714 12.011 +639 opls_003 21 PVBP N08 639 -0.8689 14.007 +640 opls_145 21 PVBP C09 640 0.634 12.011 +641 opls_002 21 PVBP O10 641 -0.3836 15.999 +642 opls_145 21 PVBP C11 642 -0.1478 12.011 +643 opls_145 21 PVBP C12 643 -0.068 12.011 +644 opls_145 21 PVBP C13 644 -0.1342 12.011 +645 opls_145 21 PVBP C14 645 -0.1331 12.011 +646 opls_145 21 PVBP C15 646 -0.0686 12.011 +647 opls_145 21 PVBP C16 647 -0.1477 12.011 +648 opls_145 21 PVBP C17 648 0.6338 12.011 +649 opls_002 21 PVBP O18 649 -0.385 15.999 +650 opls_145 21 PVBP C19 650 -0.1236 12.011 +651 opls_145 21 PVBP C20 651 -0.1504 12.011 +652 opls_140 21 PVBP H01 652 0.0964 1.008 +653 opls_140 21 PVBP H02 653 0.0964 1.008 +654 opls_140 21 PVBP H03 654 0.1077 1.008 +655 opls_146 21 PVBP H04 655 0.1524 1.008 +656 opls_146 21 PVBP H05 656 0.16 1.008 +657 opls_140 21 PVBP H06 657 0.1261 1.008 +658 opls_140 21 PVBP H07 658 0.1261 1.008 +659 opls_146 21 PVBP H08 659 0.1794 1.008 +660 opls_146 21 PVBP H09 660 0.1618 1.008 +661 opls_146 21 PVBP H10 661 0.1617 1.008 +662 opls_146 21 PVBP H11 662 0.179 1.008 +663 opls_146 21 PVBP H12 663 0.16 1.008 +664 opls_146 21 PVBP H13 664 0.1524 1.008 +665 opls_135 22 PVBP C01 665 -0.1576 12.011 +666 opls_135 22 PVBP C02 666 -0.0695 12.011 +667 opls_145 22 PVBP C03 667 -0.064 12.011 +668 opls_145 22 PVBP C04 668 -0.1504 12.011 +669 opls_145 22 PVBP C05 669 -0.1236 12.011 +670 opls_145 22 PVBP C06 670 -0.1226 12.011 +671 opls_135 22 PVBP C07 671 0.1714 12.011 +672 opls_003 22 PVBP N08 672 -0.8689 14.007 +673 opls_145 22 PVBP C09 673 0.634 12.011 +674 opls_002 22 PVBP O10 674 -0.3836 15.999 +675 opls_145 22 PVBP C11 675 -0.1478 12.011 +676 opls_145 22 PVBP C12 676 -0.068 12.011 +677 opls_145 22 PVBP C13 677 -0.1342 12.011 +678 opls_145 22 PVBP C14 678 -0.1331 12.011 +679 opls_145 22 PVBP C15 679 -0.0686 12.011 +680 opls_145 22 PVBP C16 680 -0.1477 12.011 +681 opls_145 22 PVBP C17 681 0.6338 12.011 +682 opls_002 22 PVBP O18 682 -0.385 15.999 +683 opls_145 22 PVBP C19 683 -0.1236 12.011 +684 opls_145 22 PVBP C20 684 -0.1504 12.011 +685 opls_140 22 PVBP H01 685 0.0964 1.008 +686 opls_140 22 PVBP H02 686 0.0964 1.008 +687 opls_140 22 PVBP H03 687 0.1077 1.008 +688 opls_146 22 PVBP H04 688 0.1524 1.008 +689 opls_146 22 PVBP H05 689 0.16 1.008 +690 opls_140 22 PVBP H06 690 0.1261 1.008 +691 opls_140 22 PVBP H07 691 0.1261 1.008 +692 opls_146 22 PVBP H08 692 0.1794 1.008 +693 opls_146 22 PVBP H09 693 0.1618 1.008 +694 opls_146 22 PVBP H10 694 0.1617 1.008 +695 opls_146 22 PVBP H11 695 0.179 1.008 +696 opls_146 22 PVBP H12 696 0.16 1.008 +697 opls_146 22 PVBP H13 697 0.1524 1.008 +698 opls_135 23 PVBP C01 698 -0.1576 12.011 +699 opls_135 23 PVBP C02 699 -0.0695 12.011 +700 opls_145 23 PVBP C03 700 -0.064 12.011 +701 opls_145 23 PVBP C04 701 -0.1504 12.011 +702 opls_145 23 PVBP C05 702 -0.1236 12.011 +703 opls_145 23 PVBP C06 703 -0.1226 12.011 +704 opls_135 23 PVBP C07 704 0.1714 12.011 +705 opls_003 23 PVBP N08 705 -0.8689 14.007 +706 opls_145 23 PVBP C09 706 0.634 12.011 +707 opls_002 23 PVBP O10 707 -0.3836 15.999 +708 opls_145 23 PVBP C11 708 -0.1478 12.011 +709 opls_145 23 PVBP C12 709 -0.068 12.011 +710 opls_145 23 PVBP C13 710 -0.1342 12.011 +711 opls_145 23 PVBP C14 711 -0.1331 12.011 +712 opls_145 23 PVBP C15 712 -0.0686 12.011 +713 opls_145 23 PVBP C16 713 -0.1477 12.011 +714 opls_145 23 PVBP C17 714 0.6338 12.011 +715 opls_002 23 PVBP O18 715 -0.385 15.999 +716 opls_145 23 PVBP C19 716 -0.1236 12.011 +717 opls_145 23 PVBP C20 717 -0.1504 12.011 +718 opls_140 23 PVBP H01 718 0.0964 1.008 +719 opls_140 23 PVBP H02 719 0.0964 1.008 +720 opls_140 23 PVBP H03 720 0.1077 1.008 +721 opls_146 23 PVBP H04 721 0.1524 1.008 +722 opls_146 23 PVBP H05 722 0.16 1.008 +723 opls_140 23 PVBP H06 723 0.1261 1.008 +724 opls_140 23 PVBP H07 724 0.1261 1.008 +725 opls_146 23 PVBP H08 725 0.1794 1.008 +726 opls_146 23 PVBP H09 726 0.1618 1.008 +727 opls_146 23 PVBP H10 727 0.1617 1.008 +728 opls_146 23 PVBP H11 728 0.179 1.008 +729 opls_146 23 PVBP H12 729 0.16 1.008 +730 opls_146 23 PVBP H13 730 0.1524 1.008 +731 opls_135 24 PVBP C01 731 -0.1576 12.011 +732 opls_135 24 PVBP C02 732 -0.0695 12.011 +733 opls_145 24 PVBP C03 733 -0.064 12.011 +734 opls_145 24 PVBP C04 734 -0.1504 12.011 +735 opls_145 24 PVBP C05 735 -0.1236 12.011 +736 opls_145 24 PVBP C06 736 -0.1226 12.011 +737 opls_135 24 PVBP C07 737 0.1714 12.011 +738 opls_003 24 PVBP N08 738 -0.8689 14.007 +739 opls_145 24 PVBP C09 739 0.634 12.011 +740 opls_002 24 PVBP O10 740 -0.3836 15.999 +741 opls_145 24 PVBP C11 741 -0.1478 12.011 +742 opls_145 24 PVBP C12 742 -0.068 12.011 +743 opls_145 24 PVBP C13 743 -0.1342 12.011 +744 opls_145 24 PVBP C14 744 -0.1331 12.011 +745 opls_145 24 PVBP C15 745 -0.0686 12.011 +746 opls_145 24 PVBP C16 746 -0.1477 12.011 +747 opls_145 24 PVBP C17 747 0.6338 12.011 +748 opls_002 24 PVBP O18 748 -0.385 15.999 +749 opls_145 24 PVBP C19 749 -0.1236 12.011 +750 opls_145 24 PVBP C20 750 -0.1504 12.011 +751 opls_140 24 PVBP H01 751 0.0964 1.008 +752 opls_140 24 PVBP H02 752 0.0964 1.008 +753 opls_140 24 PVBP H03 753 0.1077 1.008 +754 opls_146 24 PVBP H04 754 0.1524 1.008 +755 opls_146 24 PVBP H05 755 0.16 1.008 +756 opls_140 24 PVBP H06 756 0.1261 1.008 +757 opls_140 24 PVBP H07 757 0.1261 1.008 +758 opls_146 24 PVBP H08 758 0.1794 1.008 +759 opls_146 24 PVBP H09 759 0.1618 1.008 +760 opls_146 24 PVBP H10 760 0.1617 1.008 +761 opls_146 24 PVBP H11 761 0.179 1.008 +762 opls_146 24 PVBP H12 762 0.16 1.008 +763 opls_146 24 PVBP H13 763 0.1524 1.008 +764 opls_135 25 PVBP C01 764 -0.1576 12.011 +765 opls_135 25 PVBP C02 765 -0.0695 12.011 +766 opls_145 25 PVBP C03 766 -0.064 12.011 +767 opls_145 25 PVBP C04 767 -0.1504 12.011 +768 opls_145 25 PVBP C05 768 -0.1236 12.011 +769 opls_145 25 PVBP C06 769 -0.1226 12.011 +770 opls_135 25 PVBP C07 770 0.1714 12.011 +771 opls_003 25 PVBP N08 771 -0.8689 14.007 +772 opls_145 25 PVBP C09 772 0.634 12.011 +773 opls_002 25 PVBP O10 773 -0.3836 15.999 +774 opls_145 25 PVBP C11 774 -0.1478 12.011 +775 opls_145 25 PVBP C12 775 -0.068 12.011 +776 opls_145 25 PVBP C13 776 -0.1342 12.011 +777 opls_145 25 PVBP C14 777 -0.1331 12.011 +778 opls_145 25 PVBP C15 778 -0.0686 12.011 +779 opls_145 25 PVBP C16 779 -0.1477 12.011 +780 opls_145 25 PVBP C17 780 0.6338 12.011 +781 opls_002 25 PVBP O18 781 -0.385 15.999 +782 opls_145 25 PVBP C19 782 -0.1236 12.011 +783 opls_145 25 PVBP C20 783 -0.1504 12.011 +784 opls_140 25 PVBP H01 784 0.0964 1.008 +785 opls_140 25 PVBP H02 785 0.0964 1.008 +786 opls_140 25 PVBP H03 786 0.1077 1.008 +787 opls_146 25 PVBP H04 787 0.1524 1.008 +788 opls_146 25 PVBP H05 788 0.16 1.008 +789 opls_140 25 PVBP H06 789 0.1261 1.008 +790 opls_140 25 PVBP H07 790 0.1261 1.008 +791 opls_146 25 PVBP H08 791 0.1794 1.008 +792 opls_146 25 PVBP H09 792 0.1618 1.008 +793 opls_146 25 PVBP H10 793 0.1617 1.008 +794 opls_146 25 PVBP H11 794 0.179 1.008 +795 opls_146 25 PVBP H12 795 0.16 1.008 +796 opls_146 25 PVBP H13 796 0.1524 1.008 +797 opls_135 26 PVBP C01 797 -0.1576 12.011 +798 opls_135 26 PVBP C02 798 -0.0695 12.011 +799 opls_145 26 PVBP C03 799 -0.064 12.011 +800 opls_145 26 PVBP C04 800 -0.1504 12.011 +801 opls_145 26 PVBP C05 801 -0.1236 12.011 +802 opls_145 26 PVBP C06 802 -0.1226 12.011 +803 opls_135 26 PVBP C07 803 0.1714 12.011 +804 opls_003 26 PVBP N08 804 -0.8689 14.007 +805 opls_145 26 PVBP C09 805 0.634 12.011 +806 opls_002 26 PVBP O10 806 -0.3836 15.999 +807 opls_145 26 PVBP C11 807 -0.1478 12.011 +808 opls_145 26 PVBP C12 808 -0.068 12.011 +809 opls_145 26 PVBP C13 809 -0.1342 12.011 +810 opls_145 26 PVBP C14 810 -0.1331 12.011 +811 opls_145 26 PVBP C15 811 -0.0686 12.011 +812 opls_145 26 PVBP C16 812 -0.1477 12.011 +813 opls_145 26 PVBP C17 813 0.6338 12.011 +814 opls_002 26 PVBP O18 814 -0.385 15.999 +815 opls_145 26 PVBP C19 815 -0.1236 12.011 +816 opls_145 26 PVBP C20 816 -0.1504 12.011 +817 opls_140 26 PVBP H01 817 0.0964 1.008 +818 opls_140 26 PVBP H02 818 0.0964 1.008 +819 opls_140 26 PVBP H03 819 0.1077 1.008 +820 opls_146 26 PVBP H04 820 0.1524 1.008 +821 opls_146 26 PVBP H05 821 0.16 1.008 +822 opls_140 26 PVBP H06 822 0.1261 1.008 +823 opls_140 26 PVBP H07 823 0.1261 1.008 +824 opls_146 26 PVBP H08 824 0.1794 1.008 +825 opls_146 26 PVBP H09 825 0.1618 1.008 +826 opls_146 26 PVBP H10 826 0.1617 1.008 +827 opls_146 26 PVBP H11 827 0.179 1.008 +828 opls_146 26 PVBP H12 828 0.16 1.008 +829 opls_146 26 PVBP H13 829 0.1524 1.008 +830 opls_135 27 PVBP C01 830 -0.1576 12.011 +831 opls_135 27 PVBP C02 831 -0.0695 12.011 +832 opls_145 27 PVBP C03 832 -0.064 12.011 +833 opls_145 27 PVBP C04 833 -0.1504 12.011 +834 opls_145 27 PVBP C05 834 -0.1236 12.011 +835 opls_145 27 PVBP C06 835 -0.1226 12.011 +836 opls_135 27 PVBP C07 836 0.1714 12.011 +837 opls_003 27 PVBP N08 837 -0.8689 14.007 +838 opls_145 27 PVBP C09 838 0.634 12.011 +839 opls_002 27 PVBP O10 839 -0.3836 15.999 +840 opls_145 27 PVBP C11 840 -0.1478 12.011 +841 opls_145 27 PVBP C12 841 -0.068 12.011 +842 opls_145 27 PVBP C13 842 -0.1342 12.011 +843 opls_145 27 PVBP C14 843 -0.1331 12.011 +844 opls_145 27 PVBP C15 844 -0.0686 12.011 +845 opls_145 27 PVBP C16 845 -0.1477 12.011 +846 opls_145 27 PVBP C17 846 0.6338 12.011 +847 opls_002 27 PVBP O18 847 -0.385 15.999 +848 opls_145 27 PVBP C19 848 -0.1236 12.011 +849 opls_145 27 PVBP C20 849 -0.1504 12.011 +850 opls_140 27 PVBP H01 850 0.0964 1.008 +851 opls_140 27 PVBP H02 851 0.0964 1.008 +852 opls_140 27 PVBP H03 852 0.1077 1.008 +853 opls_146 27 PVBP H04 853 0.1524 1.008 +854 opls_146 27 PVBP H05 854 0.16 1.008 +855 opls_140 27 PVBP H06 855 0.1261 1.008 +856 opls_140 27 PVBP H07 856 0.1261 1.008 +857 opls_146 27 PVBP H08 857 0.1794 1.008 +858 opls_146 27 PVBP H09 858 0.1618 1.008 +859 opls_146 27 PVBP H10 859 0.1617 1.008 +860 opls_146 27 PVBP H11 860 0.179 1.008 +861 opls_146 27 PVBP H12 861 0.16 1.008 +862 opls_146 27 PVBP H13 862 0.1524 1.008 +863 opls_135 28 PVBP C01 863 -0.1576 12.011 +864 opls_135 28 PVBP C02 864 -0.0695 12.011 +865 opls_145 28 PVBP C03 865 -0.064 12.011 +866 opls_145 28 PVBP C04 866 -0.1504 12.011 +867 opls_145 28 PVBP C05 867 -0.1236 12.011 +868 opls_145 28 PVBP C06 868 -0.1226 12.011 +869 opls_135 28 PVBP C07 869 0.1714 12.011 +870 opls_003 28 PVBP N08 870 -0.8689 14.007 +871 opls_145 28 PVBP C09 871 0.634 12.011 +872 opls_002 28 PVBP O10 872 -0.3836 15.999 +873 opls_145 28 PVBP C11 873 -0.1478 12.011 +874 opls_145 28 PVBP C12 874 -0.068 12.011 +875 opls_145 28 PVBP C13 875 -0.1342 12.011 +876 opls_145 28 PVBP C14 876 -0.1331 12.011 +877 opls_145 28 PVBP C15 877 -0.0686 12.011 +878 opls_145 28 PVBP C16 878 -0.1477 12.011 +879 opls_145 28 PVBP C17 879 0.6338 12.011 +880 opls_002 28 PVBP O18 880 -0.385 15.999 +881 opls_145 28 PVBP C19 881 -0.1236 12.011 +882 opls_145 28 PVBP C20 882 -0.1504 12.011 +883 opls_140 28 PVBP H01 883 0.0964 1.008 +884 opls_140 28 PVBP H02 884 0.0964 1.008 +885 opls_140 28 PVBP H03 885 0.1077 1.008 +886 opls_146 28 PVBP H04 886 0.1524 1.008 +887 opls_146 28 PVBP H05 887 0.16 1.008 +888 opls_140 28 PVBP H06 888 0.1261 1.008 +889 opls_140 28 PVBP H07 889 0.1261 1.008 +890 opls_146 28 PVBP H08 890 0.1794 1.008 +891 opls_146 28 PVBP H09 891 0.1618 1.008 +892 opls_146 28 PVBP H10 892 0.1617 1.008 +893 opls_146 28 PVBP H11 893 0.179 1.008 +894 opls_146 28 PVBP H12 894 0.16 1.008 +895 opls_146 28 PVBP H13 895 0.1524 1.008 +896 opls_135 29 PVBP C01 896 -0.1576 12.011 +897 opls_135 29 PVBP C02 897 -0.0695 12.011 +898 opls_145 29 PVBP C03 898 -0.064 12.011 +899 opls_145 29 PVBP C04 899 -0.1504 12.011 +900 opls_145 29 PVBP C05 900 -0.1236 12.011 +901 opls_145 29 PVBP C06 901 -0.1226 12.011 +902 opls_135 29 PVBP C07 902 0.1714 12.011 +903 opls_003 29 PVBP N08 903 -0.8689 14.007 +904 opls_145 29 PVBP C09 904 0.634 12.011 +905 opls_002 29 PVBP O10 905 -0.3836 15.999 +906 opls_145 29 PVBP C11 906 -0.1478 12.011 +907 opls_145 29 PVBP C12 907 -0.068 12.011 +908 opls_145 29 PVBP C13 908 -0.1342 12.011 +909 opls_145 29 PVBP C14 909 -0.1331 12.011 +910 opls_145 29 PVBP C15 910 -0.0686 12.011 +911 opls_145 29 PVBP C16 911 -0.1477 12.011 +912 opls_145 29 PVBP C17 912 0.6338 12.011 +913 opls_002 29 PVBP O18 913 -0.385 15.999 +914 opls_145 29 PVBP C19 914 -0.1236 12.011 +915 opls_145 29 PVBP C20 915 -0.1504 12.011 +916 opls_140 29 PVBP H01 916 0.0964 1.008 +917 opls_140 29 PVBP H02 917 0.0964 1.008 +918 opls_140 29 PVBP H03 918 0.1077 1.008 +919 opls_146 29 PVBP H04 919 0.1524 1.008 +920 opls_146 29 PVBP H05 920 0.16 1.008 +921 opls_140 29 PVBP H06 921 0.1261 1.008 +922 opls_140 29 PVBP H07 922 0.1261 1.008 +923 opls_146 29 PVBP H08 923 0.1794 1.008 +924 opls_146 29 PVBP H09 924 0.1618 1.008 +925 opls_146 29 PVBP H10 925 0.1617 1.008 +926 opls_146 29 PVBP H11 926 0.179 1.008 +927 opls_146 29 PVBP H12 927 0.16 1.008 +928 opls_146 29 PVBP H13 928 0.1524 1.008 +929 opls_135 30 PVBP C01 929 -0.1576 12.011 +930 opls_135 30 PVBP C02 930 -0.0695 12.011 +931 opls_145 30 PVBP C03 931 -0.064 12.011 +932 opls_145 30 PVBP C04 932 -0.1504 12.011 +933 opls_145 30 PVBP C05 933 -0.1236 12.011 +934 opls_145 30 PVBP C06 934 -0.1226 12.011 +935 opls_135 30 PVBP C07 935 0.1714 12.011 +936 opls_003 30 PVBP N08 936 -0.8689 14.007 +937 opls_145 30 PVBP C09 937 0.634 12.011 +938 opls_002 30 PVBP O10 938 -0.3836 15.999 +939 opls_145 30 PVBP C11 939 -0.1478 12.011 +940 opls_145 30 PVBP C12 940 -0.068 12.011 +941 opls_145 30 PVBP C13 941 -0.1342 12.011 +942 opls_145 30 PVBP C14 942 -0.1331 12.011 +943 opls_145 30 PVBP C15 943 -0.0686 12.011 +944 opls_145 30 PVBP C16 944 -0.1477 12.011 +945 opls_145 30 PVBP C17 945 0.6338 12.011 +946 opls_002 30 PVBP O18 946 -0.385 15.999 +947 opls_145 30 PVBP C19 947 -0.1236 12.011 +948 opls_145 30 PVBP C20 948 -0.1504 12.011 +949 opls_140 30 PVBP H01 949 0.0964 1.008 +950 opls_140 30 PVBP H02 950 0.0964 1.008 +951 opls_140 30 PVBP H03 951 0.1077 1.008 +952 opls_146 30 PVBP H04 952 0.1524 1.008 +953 opls_146 30 PVBP H05 953 0.16 1.008 +954 opls_140 30 PVBP H06 954 0.1261 1.008 +955 opls_140 30 PVBP H07 955 0.1261 1.008 +956 opls_146 30 PVBP H08 956 0.1794 1.008 +957 opls_146 30 PVBP H09 957 0.1618 1.008 +958 opls_146 30 PVBP H10 958 0.1617 1.008 +959 opls_146 30 PVBP H11 959 0.179 1.008 +960 opls_146 30 PVBP H12 960 0.16 1.008 +961 opls_146 30 PVBP H13 961 0.1524 1.008 +962 opls_135 31 PVBP C01 962 -0.1576 12.011 +963 opls_135 31 PVBP C02 963 -0.0695 12.011 +964 opls_145 31 PVBP C03 964 -0.064 12.011 +965 opls_145 31 PVBP C04 965 -0.1504 12.011 +966 opls_145 31 PVBP C05 966 -0.1236 12.011 +967 opls_145 31 PVBP C06 967 -0.1226 12.011 +968 opls_135 31 PVBP C07 968 0.1714 12.011 +969 opls_003 31 PVBP N08 969 -0.8689 14.007 +970 opls_145 31 PVBP C09 970 0.634 12.011 +971 opls_002 31 PVBP O10 971 -0.3836 15.999 +972 opls_145 31 PVBP C11 972 -0.1478 12.011 +973 opls_145 31 PVBP C12 973 -0.068 12.011 +974 opls_145 31 PVBP C13 974 -0.1342 12.011 +975 opls_145 31 PVBP C14 975 -0.1331 12.011 +976 opls_145 31 PVBP C15 976 -0.0686 12.011 +977 opls_145 31 PVBP C16 977 -0.1477 12.011 +978 opls_145 31 PVBP C17 978 0.6338 12.011 +979 opls_002 31 PVBP O18 979 -0.385 15.999 +980 opls_145 31 PVBP C19 980 -0.1236 12.011 +981 opls_145 31 PVBP C20 981 -0.1504 12.011 +982 opls_140 31 PVBP H01 982 0.0964 1.008 +983 opls_140 31 PVBP H02 983 0.0964 1.008 +984 opls_140 31 PVBP H03 984 0.1077 1.008 +985 opls_146 31 PVBP H04 985 0.1524 1.008 +986 opls_146 31 PVBP H05 986 0.16 1.008 +987 opls_140 31 PVBP H06 987 0.1261 1.008 +988 opls_140 31 PVBP H07 988 0.1261 1.008 +989 opls_146 31 PVBP H08 989 0.1794 1.008 +990 opls_146 31 PVBP H09 990 0.1618 1.008 +991 opls_146 31 PVBP H10 991 0.1617 1.008 +992 opls_146 31 PVBP H11 992 0.179 1.008 +993 opls_146 31 PVBP H12 993 0.16 1.008 +994 opls_146 31 PVBP H13 994 0.1524 1.008 +995 opls_135 32 CH3 C1 995 -0.2451 12.011 +996 opls_140 32 CH3 H2 996 0.0817 1.008 +997 opls_140 32 CH3 H3 997 0.0817 1.008 +998 opls_140 32 CH3 H4 998 0.0817 1.008 [ bonds ] 2 1 1 0.1090 284512.000