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openeye.com 2012.11.26 110.8286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.92 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17968098586607533417 10190108 129 17023180493199973442 10280341 67 18271231812024271184 10411042 1 17762337316611733279 10533779 1 18411689989507430721 10625338 131 18410851092890662680 10835480 77 18272091586649735398 10883706 163 18333730191571896309 10930396 42 16660646246625324941 11135609 187 18339361839322499385 11273773 42 18202278079439955557 11409948 8 18262250976185394513 11421887 103 18337380536027948805 11475781 23 18272661142764050758 11578821 258 18268145556379946040 12522641 68 18131347493310693655 12539765 74 17845096165279515823 12838862 33 18338222800050551053 12895837 130 18335707195003023923 13248334 5 18051976918023574543 13726171 33 18410579504548521739 14040222 383 18339076090288567403 14394314 77 18408605851244514325 14919807 6 18341630200608693574 15152005 290 18411417302497362335 15347591 1 18411138026238835467 15519825 34 16009327512459873937 15685185 35 18343869905584099777 1577012 14 18335133181098154506 15803439 3 16487253266428785975 16126227 98 18412268320471098209 16989713 51 17273128235903738079 1768 4 18341902862254886321 19053607 189 18271514321581262627 19302320 297 17967822660613200724 19315958 150 18411423868990330311 20105231 36 12468633908077782296 20691028 202 18339639053132489568 20982279 24 14274555338403738184 21033648 29 18334023769850492063 21298829 104 18410013221732587917 23522609 53 17387425743098098070 24771293 8 18410856534714524829 255183 451 10231746790957090522 2748736 6 18338794525349554141 2835820 25 14924496435373938941 3918712 181 18339077069742297993 393628 194 18342177752688548717 406291 66 9223228537871890873 4169191 19 18412261697716527725 4366758 26 17756717686938871108 474113 269 8213850446226399601 5104073 3 17967813855434378338 5470011 282 12319444507033361928 5718773 13 9007055760089477993 58083652 198 15140962915255685263 6327066 14 18411697669388322063 636775 72 18339642368382985984 636775 8 9223231871182802520 6698420 124 18199203801958006435 6712543 237 15357704063672172593 6898599 12 18272650182113610575 9896288 288 18116157842730528395 9980921 7 18186796990223007173 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 605.79 28.38 4.04 1.01 21.52 1.61 0.05 -32.76 -2.68 -4.57 -0.05 -0.56 -0.32 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1360.581 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.7 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 2 76 77 94 15 11 52 31 74 18 53 19 59 95 79 55 80 88 46 32 29 39 48 89 67 84 49 41 91 43 26 82 23 92 34 78 24 28 4 47 83 68 40 93 27 90 81 20 70 35 12 7 86 56 64 5 65 13 71 85 16 30 10 17 33 50 36 22 14 96 45 58 66 61 73 44 6 75 87 3 60 21 54 37 57 51 25 1 38 8 63 72 69 42 62 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 11 0.51 12 -0.15 13 -0.15 14 -0.14 15 -0.15 17 -0.15 18 0.16 19 0.31 2 -0.87 20 -0.15 21 -0.15 22 -0.15 23 0.47 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.62 30 0.5 31 0.16 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.62 8 0.41 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 donor 1 5 acceptor 1 6 acceptor 3 2 3 8 cation 3 3 4 23 cation 6 16 21 22 25 26 27 rings 6 3 4 7 8 9 23 rings 6 5 14 17 18 19 20 rings 6 6 24 28 29 30 31 rings 6 7 9 10 12 13 15 rings 31 0 0 0 0 0 0 0 1 3