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0.3879 -1.9423 2.2274 -1.8763 -0.1182 -0.7774 -1.8022 0.025 1.7335 0.9734 3.3184 2.8562 2.2918 -0.5415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041EBDFF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.1688 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14779265315577511227 10165383 225 17313104164323797994 106641 1 12901550152118189438 10670039 82 17346601834004678185 11135609 127 17916578882087561736 11315181 36 18187363230632696021 11408170 108 16343151213064443638 11991303 11 17274813706183149231 12643181 29 12967122823014225061 13533116 47 17604139325554720819 13668630 136 11527944565743431693 13968360 50 16486979466326180127 14251764 18 14851603284927469927 14251764 46 16950282914289185326 14294032 229 16660353788768541623 14933364 13 18411418410899195781 15183329 4 18060139825306228307 15419008 91 11095597824505532067 15690457 1 9655575201726845037 1577012 14 18113610163473239563 15840311 113 18041001777685363180 1754911 235 18410848860008516821 18335252 114 18202558484152385124 20157964 124 18131635581956186694 21033648 29 18115581694489279344 21585482 111 18263642854463979229 21792961 116 16988851553235649855 221357 26 18413387627403006032 22224240 67 16008748030538909115 22956985 138 14709425324686483080 23559900 14 18201152265295172338 23576562 1 16055740126766007129 249057 3 17917711331111927966 25223398 141 16844154852647877319 3004659 81 12751234809947917855 3633792 109 18060426785378506758 4073 2 18189055446329107043 4325135 7 17346600768435939661 4340502 62 11314026881693263048 5104073 3 16516791569263170053 5385378 56 17240758450077303651 5758199 1 17530964683584948147 59682541 35 15574716910844240653 6126387 218 8718834189443753503 67123 10 18412545427650704703 9663363 56 14692568806516070322 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 522.21 27.77 1.69 1.21 47.73 0.72 -0.61 6.2 4.69 -0.92 -0.24 -1.07 -0.34 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1104.239 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 296.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 42 57 80 38 78 103 75 26 113 66 79 89 112 84 63 30 21 88 68 111 100 81 12 29 87 47 59 53 23 93 58 83 73 90 70 27 32 22 94 28 85 34 107 54 48 99 102 76 77 92 96 52 20 5 51 95 49 97 108 104 65 86 82 10 74 37 25 55 44 2 110 6 18 15 69 72 114 4 60 91 11 109 24 9 105 33 98 46 62 61 16 71 101 35 39 45 19 50 67 8 31 13 36 3 106 7 40 17 64 41 56 43 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.2 15 0.05 16 -0.18 17 -0.14 18 0.08 19 -0.09 2 -0.36 20 -0.3 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 0.26 26 0.14 27 0.81 3 -0.65 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.81 55 0.5 6 0.05 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 3 3 4 27 anion 5 6 14 16 19 20 rings 6 1 5 8 9 11 12 rings 6 15 17 18 21 22 23 rings 27 0 0 0 0 0 0 0 1 1