67474424 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 17 9 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 2 3 3 4 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 21 22 23 24 24 25 26 26 26 27 27 27 28 30 31 31 32 28 19 13 39 18 20 46 21 23 47 30 52 29 16 26 27 29 50 51 13 14 16 33 18 20 15 34 35 17 19 36 21 37 18 23 24 38 22 22 29 25 25 28 30 40 41 42 43 44 45 31 32 32 48 49 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 12 13 14 16 33 1 1 13 3 12 18 20 1 1 15 14 17 19 36 1 1 16 10 12 21 37 1 1 19 2 15 24 38 1 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 4.4304 1.486 -2.3904 0.0093 -1.6321 -4.1658 2.3095 4.8367 -4.4854 -4.0646 -2.2508 -1.6048 -1.5627 -0.4878 0.9154 -2.9698 1.021 -0.1574 1.9557 -2.0695 -3.3844 -2.8806 2.1604 3.3043 3.3895 -5.3045 -3.7335 4.4627 -3.3025 4.6532 5.7087 5.8038 -1.3906 -0.5343 -0.6579 1.1309 -2.8678 2.0103 -2.4512 -5.178 -5.7554 -6.0699 -2.9763 -3.4073 -4.6085 -1.3444 1.4495 6.6151 6.7841 -1.2834 -2.4111 5.7821 3.2981 1.4298 -1.1445 -2.1479 -2.5399 1.3827 -2.4997 -2.3095 -1.3594 1.1598 -1.4679 0.8864 -0.6501 1.497 1.0412 1.4138 -0.4567 -1.1646 1.6016 -1.2429 0.791 -0.5748 -1.134 0.9469 -0.4032 1.7652 1.6735 1.6545 -1.1687 -1.014 1.0346 -0.2983 1.2338 2.5922 1.2487 1.4667 2.4955 2.681 -2.1119 2.8097 1.1886 1.7518 1.0712 2.7197 1.6192 -2.9223 -2.8936 1.5718 -0.7669 -1.2865 -1.8828 -2.5338 -1.1437 -1.6592 2.0891 2.0862 -0.4801 -1.4943 0.6287 0.5661 -2.6596 1.5105 -3.2307 1.0566 1.029 0.1879 0.6106 0.5762 0.768 1.3623 -0.3875 -0.2712 -0.7467 -1.1188 0.511 -0.2502 0.1355 1.0243 2.8398 -0.6011 -2.4006 0.1756 -0.5507 -0.1633 2.0739 0.2536 -0.8668 1.602 0.4037 -0.2122 2.0114 0.7168 0.2112 1.8108 3.3488 2.8136 3.4995 0.3648 0.8489 -0.8185 -0.1291 -2.9814 -4.1427 0.5273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040593F800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 100.8896 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.189 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16588873352213926795 11135926 11 18040718053052981058 11578080 2 15142364595070294131 11796584 16 16701747055932559422 12236239 1 18343023246679811673 12403259 415 17095245795775847812 12616971 3 18410575063678950304 12714826 92 16128655301392363791 12788726 201 17774438408141252495 13140716 1 18187378661606373712 13224815 77 18410295839344224224 13544653 18 12319743570180724160 13782708 43 16805616823548638243 15420108 30 17114941094657579832 15484559 13 15882907451751514388 16752209 62 17561072640089197647 17349148 13 18334287661378311824 17980427 23 18412255156470260344 20511986 3 18272640230315318784 20775438 99 16043598383285935319 20775530 9 16195064867159608751 21033648 144 18041278889412851748 21033648 29 16515676771540696476 21033650 10 16127551284069783304 21424621 283 15696615260001060249 22122407 14 18044383712671263297 22182313 1 17022903441095488116 22393880 68 17489304222241633476 23559900 14 16486679325416130906 25147074 1 18343577417466885187 335352 9 18260558792823768530 350125 39 18041857232096298611 4015057 19 18333729152442504808 4169191 19 17898855910400561140 469060 322 16226334840831458811 497634 4 18262242222055769627 508706 21 16370721577697450734 5104073 3 18041851717812289920 633830 44 18337402607910802860 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 602.09 11.67 2.74 2.28 7.93 0.11 -0.76 3.47 -2.12 0.74 -0.17 -3.52 -0.62 -3.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1327.304 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 325.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 5 3 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.18 10 -0.81 11 -0.8 13 0.48 15 0.14 16 0.33 17 -0.12 18 0.49 19 0.48 2 -0.34 20 -0.06 21 0.49 22 0.03 23 0.05 24 -0.14 25 0.03 26 0.27 27 0.27 28 0.18 29 0.62 3 -0.68 30 0.08 31 -0.15 32 -0.15 39 0.4 4 -0.57 46 0.45 47 0.45 48 0.15 49 0.15 5 -0.53 50 0.37 51 0.37 52 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 cation 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 12 13 14 15 17 18 rings 6 12 13 16 20 21 22 rings 6 15 17 19 23 24 25 rings 6 24 25 28 30 31 32 rings 32 5 5 0 0 0 0 0 1 132