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Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 9871747996551171764 106641 1 12031779263089998478 10670039 82 17458621177769243221 10693767 8 18342451500649711814 10835480 77 18262805189474260532 10917259 69 18126848188577005921 11135609 201 11241972616059849942 11386260 185 17968094269680793932 11408170 132 18407762530237133012 11719270 70 17418093213017163103 11796584 16 17967818288668218170 11991303 11 17022902397967718227 12166972 35 17704353294454914296 12202916 173 18341895169742190102 12645989 146 18342459253028413757 13533116 47 18059852917428490824 13540713 4 18046069516765945368 1361 2 18201158750063585718 13668630 136 17704357658315311884 14068700 675 17917713483059998256 14931854 50 18260275110060294682 15052358 14 18333734623703020443 15183329 4 18335138670018392323 15188451 53 16559033774993648246 15198563 99 17386002802351471812 15475509 35 13901367914634300420 15706992 2 14201685204802878053 15927050 60 17620203031285633736 16126227 98 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17604704458159020130 484989 97 18335708307679694123 5718773 13 18131352969319531830 5758199 1 7853568011368603316 59682541 35 10591753294669497439 59755656 215 18260263027995167315 59755656 520 18040427815952810743 6081469 158 17531249410163502182 6138700 20 18412545388420959935 6438161 24 18409441467507289586 9689198 14 13623535640650421438 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 535.72 22.68 2.54 1.23 5.88 0.1 -0.02 -7.75 14.29 -1.56 -0.79 0.47 -0.51 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1184.466 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 33 25 23 14 8 12 29 20 10 18 30 3 36 24 31 22 6 32 15 5 34 9 35 4 21 19 17 7 39 11 1 16 38 27 13 37 26 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.6 10 -0.15 11 -0.15 12 -0.15 13 0.41 14 -0.14 15 0.16 16 0.16 17 -0.15 18 -0.15 19 0.48 2 -0.62 20 0.1 21 0.14 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 4 -0.62 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 8 -0.15 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 3 acceptor 3 1 4 13 cation 3 2 4 19 cation 6 2 4 9 10 13 19 rings 6 20 23 24 25 26 27 rings 6 3 5 6 8 15 16 rings 6 7 11 12 14 17 18 rings 27 0 0 0 0 0 0 0 1 3