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0.1506 0.1472 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C5EF400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 68.875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18338797811274368285 10319688 140 18411138039323327007 10319688 45 17762902060974013968 10411042 1 18122904222575925990 11014199 57 17980199686749118736 11056379 131 17186445638414804486 11488393 25 18408047298872659922 11719270 70 18338509867085081337 12788726 201 17180817246644050386 13785724 45 18125726686351631415 13955234 65 18411702118668394665 14790565 3 17978790434685646061 14844126 61 17182506092357001208 15328684 2 17202784644093536059 15400415 2 18122343747188578125 15419008 42 17970320747100388325 15927050 60 18268993270590064127 16992752 21 17979644433842127910 16993438 75 17469320791559534043 17138139 8 17534351032858797698 17492 89 18339641136396940661 17859628 70 18410856577120449573 19319366 153 18128251384050645957 19427546 62 17978228588549934324 20028762 73 18270118036666796254 20609170 109 16741095175529682842 21133410 32 16230321566656545274 21796203 349 18052009972217907443 22311459 1 18410856577184051932 22956985 138 18264201423148850922 23559900 14 18336820880597779217 23845131 108 17835516403159870568 249999 5 18412259553688615931 255183 451 18200033906649678102 3178227 256 18339081596405310376 32027 91 18336542699940437207 3627633 1 17834393419714585196 4461854 278 17471030532299124315 6058803 2 18202568372132588065 613672 6 17905866112037015423 6673363 416 18053112727669813046 6679774 75 18189881180463199514 6695519 79 17908439283274204721 6697151 62 18049414008548244789 6700243 42 17124255117881069086 77188 2 18267019445169529004 7970288 3 18049720711884367975 9658208 31 17692818498763308592 9777508 108 17332521783534691585 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 549.3 14.31 10.07 0.96 40.77 1.18 0.01 7.45 -0.1 -23.98 0.33 0.1 1.06 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1160.21 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 309.9 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 18 59 32 25 41 27 49 57 2 34 48 62 45 54 58 43 24 23 63 50 51 60 35 44 55 26 11 40 53 13 4 29 33 12 61 39 31 10 37 14 21 22 56 17 8 15 38 3 6 28 20 5 30 42 46 36 47 16 9 7 52 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.08 10 0.27 11 0.28 12 0.28 13 0.37 14 0.72 15 0.26 16 0.41 17 0.04 18 -0.05 19 0.51 2 -0.56 20 -0.11 21 -0.14 22 -0.1 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.3 3 -0.81 4 -0.87 41 0.4 42 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 -0.87 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 4 donor 1 7 donor 4 4 5 6 14 cation 5 1 15 17 18 20 rings 6 2 3 8 9 11 12 rings 6 21 23 24 25 26 27 rings 6 5 6 14 15 16 17 rings 28 0 0 0 0 0 0 0 1 6