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-0.4116 -0.5248 -1.6665 -3.1214 -2.6375 1.4958 -0.4536 2.0468 -0.6258 -1.4093 0.9472 0.4203 -0.924 -0.7498 -2.3569 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039D080000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 73.261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18409164428725951930 10670039 82 18411138069540812648 11101153 10 18263365943944571589 11315621 246 17916584383434370023 11477941 20 18271236239755088885 11513181 2 17766275371596512549 12107183 9 17829883244666930106 12422481 6 16588598495845097620 12788726 201 18337940252139404395 13673619 4 17059495287243284475 13690498 29 18201152247899375911 14114206 34 18055604413490106591 14114211 80 17841158753832319617 14202776 33 18343863346430333215 14556957 393 18337107964480052023 14767858 380 18265328585112180806 14784336 7 18048599523181050901 14790565 3 18260839185368604360 15538507 32 18051695739293079231 15575132 122 18411423890491598793 15705408 1 17618755383021105063 15876981 60 18408606989478874629 16708801 149 18040441005792089032 16992828 155 18261391084039572565 19427546 20 18411978062307580495 20101258 96 18338797918648317371 20511986 3 17896316922221635249 21033648 29 15213014925488221067 21049683 271 18044652238722223671 21120745 212 18413106191444465251 21796203 349 17978813508221411395 22122407 14 18042415629648182416 23516275 100 17837200846753681736 245318 6 17678485020301380932 249057 25 18187348923174195242 255183 451 17769078383888932199 2838139 119 18334020497454196970 3388396 114 17976826702655613725 44249763 50 18058713763252000936 5486654 36 10231746795388492875 550186 72 18410013268966483513 563151 97 18334013869671488234 6036956 94 18189909607956088508 6058803 2 18190445074671862555 6371009 1 18187641474950416772 6608658 132 18339080492139539158 6700243 42 17773059590120496863 6898599 12 18339637837793537781 7237137 82 18202001040673909619 7808743 9 18340204068732617315 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 601.99 17.74 6.21 1.49 23.1 4.02 -0.12 3.38 -7.57 -11.82 -1.35 -0.56 -1.02 -4.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1285.585 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 340.4 Conformer RMSD 7 2012.05.21 1.6 Diverse Conformer ID List 6 2012.05.21 1 52 28 61 65 88 26 91 7 62 56 46 74 25 75 49 43 30 92 53 73 34 71 64 19 20 89 36 12 59 3 21 72 70 40 41 18 55 67 83 90 31 14 5 82 93 15 51 16 32 23 8 45 81 42 86 17 77 54 85 68 76 63 78 11 29 35 37 22 58 47 66 48 13 10 33 9 2 87 6 79 84 38 44 24 69 50 60 80 4 57 39 27 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.08 10 0.27 11 0.44 12 0.57 13 0.24 14 -0.14 15 0.05 16 0.27 17 0.27 18 -0.15 19 -0.15 2 -0.19 20 0.33 21 0.05 22 -0.11 23 0.08 24 -0.15 25 0.08 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.56 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.66 7 -0.81 8 -0.57 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 acceptor 5 1 8 15 20 22 rings 5 4 5 23 25 31 rings 6 14 18 19 26 27 30 rings 6 21 23 24 25 28 29 rings 31 0 0 0 0 0 0 0 1 1