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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 3.8929 -3.7351 -3.0367 3.3031 1.9298 -2.2637 -0.8158 -4.182 0.2644 1.3012 0.6662 -1.1432 0.1766 1.5559 0.9669 -1.0425 -2.4088 3.4422 4.8755 4.1629 1.1896 3.111 0.535 -3.1987 -3.152 2.5987 1.2141 3.2914 2.6072 -5.1779 -6.3875 2.5441 -7.085 2.2632 0.9808 -0.1131 1.5683 -1.1991 -1.3179 0.6652 2.3439 1.3314 0.0602 -2.9124 2.7228 5.6544 5.0855 3.8922 4.4469 -1.5345 -4.0394 -2.5782 3.162 0.623 4.3763 -4.3257 -4.2383 -5.4825 -4.7261 -6.081 -7.101 1.9951 1.8909 3.2561 -7.3915 -6.4367 -7.9819 3.9243 -2.7465 2.6321 -5.4453 2.9794 0.4997 -2.9105 0.8249 0.5545 0.8825 1.2907 1.0375 -0.9418 2.3821 2.7771 -1.5851 -0.9807 4.3055 4.5962 3.4599 -1.9275 3.7213 -3.1482 -1.4718 1.4063 -1.9136 -4.3453 -3.1025 -4.301 1.6155 1.9158 -6.641 0.6554 0.4133 0.4639 1.1779 0.8214 2.1282 0.6918 2.905 2.5417 3.1955 3.3339 -1.2869 5.0296 4.344 5.479 3.5786 2.4519 -3.6097 -0.8027 -1.5448 -0.9924 -5.2419 -3.079 -0.1754 -3.0376 1.0481 2.5526 2.5121 2.5205 -6.9015 -6.5845 -7.452 0.0236 0.0671 0.9206 1.4306 1.212 -0.1898 -0.6727 0.6072 0.3254 -0.0004 -1.0208 0.627 1.7361 -0.6802 1.1248 0.3603 1.8885 -0.4796 0.2393 0.3009 -0.83 -1.1657 -1.8386 0.11 0.5053 -0.09 1.5127 -0.2889 0.0119 -0.3488 -0.2478 -0.4203 -1.7082 -0.8311 -0.8398 -0.3394 1.5102 2.6986 -1.4443 -1.0963 1.1641 2.1529 2.2527 2.6319 -1.4202 -0.2205 -0.6206 -1.2016 -0.4569 -1.7579 -2.8806 -1.5618 -0.1277 1.7258 2.4127 0.1234 -0.4879 -0.3176 -1.026 1.9914 -2.5942 -2.0509 0.0364 -1.4025 0.0716 -1.7173 -1.025 -1.1792 0.3173 0.2296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967B4800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 76.8147 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17836923404528721463 10930396 42 17830703523575923546 11045515 52 17690559680523947680 11578080 2 18335994155111965949 11763715 3 17619085935993007518 12788726 201 17396125211550132744 13540713 4 18113910364438678859 13757389 114 17399811882411397589 140371 6 18267586814454062864 14114211 68 18410859893263204053 14117953 113 18410290286537151092 14790565 3 18052840296701107200 14866123 147 17116932855523613946 14955137 171 17834135056020425641 15198563 99 17402330373940224516 15230672 131 18192156113287680172 15297060 5 18267588085955410025 15439362 3 18336542716588173837 15775530 1 18335148591952249547 16087824 20 16755500813568773369 16988056 13 17976518547305149829 19958102 18 17908429404738692260 20775438 99 18194655212743740223 21033648 29 17982162624116822433 21641784 216 17619646687155353326 23523766 6 18124030122862343351 23559900 14 18338789002037351347 24771750 20 18335709368272235572 3388396 114 17834428656328058670 46194498 28 18188480277747499917 508706 21 17478343384388059268 5265222 85 17760098706367866108 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 635.72 10.44 9.1 1.44 18.58 8.43 0.2 -8.6 -4.4 -17.51 -2.88 -0.17 -1.09 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1358.471 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 351.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 16 22 11 13 23 3 18 12 9 10 19 27 8 24 6 2 15 26 7 17 20 14 21 25 5 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.57 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 18 -0.1 19 -0.2 2 -0.68 20 -0.2 22 0.63 23 -0.15 24 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.3 32 0.28 4 -0.36 45 0.1 46 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.27 53 0.15 54 0.15 55 0.15 56 0.37 57 0.4 6 -0.66 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 13 16 21 23 rings 6 21 23 26 27 28 29 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 33 1 1 0 0 0 0 0 1 2