71294930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 15 5 24 9 26 14 15 14 6 7 16 9 17 18 8 10 11 14 19 20 12 21 13 22 13 23 25 27 28 29 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 5 1 6 7 16 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 -1.2032 -3.7887 0.9327 1.9623 -1.0909 -2.4674 -0.0283 1.1507 -2.4864 -0.2419 2.1162 0.7236 1.9027 1.3997 1.1188 -0.8066 -2.8504 -3.201 -1.7877 -2.2231 -1.1472 3.0391 0.5587 -1.8668 2.6547 -3.7583 0.6989 0.5914 2.1853 -0.5771 0.5648 2.0514 1.6728 -0.0093 -0.0332 -0.776 -0.1564 0.654 -2.1259 -0.8863 -2.8561 -2.2363 1.2516 3.462 1.0364 -1.0572 0.4579 0.1802 1.712 -2.6324 -0.4145 -3.9078 -0.0616 -2.8049 1.0178 3.9614 3.8131 3.697 -2.444 1.4635 0.7557 -1.268 -1.1379 -0.4614 -0.3855 0.0284 0.8991 -0.1062 0.7216 0.587 1.0009 -0.2503 0.5971 -1.2884 -0.3668 -1.1154 1.595 0.8002 -0.4288 1.0492 0.8022 -2.9334 1.5401 2.3234 1.4741 -0.2948 0.5337 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FDFD200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 41.1654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17693373343843410000 11086676 242 17909549454382872882 13132413 78 18271231738798407856 13898156 1 17702640255523201919 14614273 12 17179372978012588134 14817 1 16754112134212232887 15501101 241 17895208649161047907 16945 1 17967818206256899358 17357990 137 17846785083221023617 19765921 60 17478290551599614781 20379382 53 18187373090553774975 20510252 161 16823322598767028536 20539784 86 18263385632512311603 21041028 32 18122347874081606074 21061003 4 18117548540070466882 21524375 3 18197785603076268093 22112679 90 17916568869721547086 2748010 2 17831276330009237438 298252 57 17488206913409951661 31174 14 18334022670570336337 430814 3 18044670912205668356 568465 68 17895752872672119147 68419 9 17773858947980052551 6992083 37 17772164458733049703 81228 2 17037520086666260874 8988823 20 18266199317813286137 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 285.22 3.6 3.34 1.46 2.77 3.16 0.57 -1.7 -1.78 -1.51 -0.55 0.79 -0.16 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 583.7 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 165.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 98 86 110 109 68 102 11 17 79 76 38 25 89 94 97 46 2 24 63 18 85 77 83 105 44 41 9 45 93 104 65 112 70 111 88 99 90 67 8 101 30 80 107 51 29 56 57 27 34 4 35 3 22 84 12 100 71 43 55 53 91 113 5 92 106 62 48 42 13 69 108 96 78 103 54 39 36 61 52 31 32 14 81 50 15 20 87 60 74 95 66 10 7 26 49 59 6 19 64 40 72 16 73 21 82 23 58 28 33 75 37 47 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.63 15 0.28 2 -0.68 21 0.15 22 0.15 23 0.15 24 0.4 25 0.15 26 0.4 3 -0.43 4 -0.57 5 0.42 7 -0.14 8 0.09 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 6 7 8 10 11 12 13 rings 15 1 0 1 0 0 0 0 1 1