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findClusterCenters() improvement - HOH is added to water selection #303

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Job	Run time
build (2.7)	8m 16s
build (3.8)	30m 25s
build (3.9)	32m 46s
build (3.10)	31m 49s
build (3.11)	32m 1s
build (3.12)	30m 59s
	2h 46m 16s