72078831 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 16 8 8 7 7 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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 22 22 22 23 23 23 24 24 25 8 13 21 45 21 8 14 12 22 23 7 8 9 11 26 27 10 28 15 16 21 29 30 17 18 14 19 20 17 31 18 32 33 34 24 35 25 36 37 38 39 40 41 42 25 43 44 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 7 8 9 10 28 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 2.6333 -0.5157 -0.7668 2.8997 -5.9847 0.5523 0.0744 2.0176 -0.3292 -1.7951 -0.0359 -4.5778 4.2341 4.1758 -2.4917 -2.4898 -3.883 -3.8813 5.4535 5.3823 -0.4715 -6.7178 -6.7154 6.6327 6.5998 -0.8891 0.7639 0.0051 -0.7693 0.9333 -1.963 -1.9607 -4.3785 -4.3753 5.4868 5.3682 -6.5558 -6.434 -7.7982 -6.4267 -6.5564 -7.7958 7.5874 7.5272 -0.8066 -1.979 4.5041 3.6709 0.5697 -0.7734 -0.2032 1.1258 -0.3885 -1.1383 -1.0437 2.1939 -0.864 -1.363 0.0264 -1.4912 -0.5062 -1.4014 -0.4164 -2.059 0.742 3.5113 -1.2358 -0.2096 -1.327 0.0554 1.0188 1.4624 -2.08 1.9042 2.348 -1.9122 -0.1565 -1.7628 0.0085 -3.1383 1.8221 -2.306 -0.6737 -1.1009 0.8326 -0.7947 -0.2064 -1.8464 0.6081 5.3553 0.2352 -0.6877 1.4127 -0.0569 -0.0642 0.1872 0.7336 0.1065 -0.2223 -0.1813 -0.353 -0.1035 0.0591 -0.086 0.9412 -1.2648 0.9802 -1.2259 0.0499 -0.2458 0.2356 1.0975 -1.1818 -0.1097 -0.2559 1.2474 1.5206 -0.6516 -1.1116 -0.8397 1.7931 -2.1481 1.8758 -2.0941 0.1634 -0.3608 1.2679 1.9942 0.9745 -1.3583 -2.0944 -0.9989 -0.1197 -0.379 -0.2963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044BD5EF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.1244 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17693943994605206167 10688039 33 18334859402686942620 11045515 52 18260264165966634164 11578080 2 12253060423645351766 11646440 116 18408891753904583443 12166972 35 17822014224392504476 12236239 1 17489869362465222231 12516196 113 18411135861431971083 12788726 201 18263636286497861754 13004483 165 18412256234053215000 13533116 47 18343300341265159946 13590594 115 18413108368851226361 13673619 4 17822296825225704367 13782708 43 17750240373417482603 13899415 154 18339652229590649508 14347332 77 18270118981860847086 14840074 17 17989207061928928598 14955137 171 18339366382595811275 15131766 46 14331687194885093858 15183329 4 18333726893173461115 15198563 99 18336828576457391092 15276724 80 18413109442060183220 15439362 3 18051688042812483449 15849732 13 17917992806600543007 16087824 20 18266741282499515277 17492 89 18123750860089753838 17980427 23 17703526445158503545 18006028 8 18412824689885775479 1813 80 18201734958485266276 20238998 120 18342174474990250601 21049683 271 18189341323778957181 21236236 1 18270964544456009625 21267235 1 18411142411979920454 21285901 2 17988370269087090518 21344244 181 12613026150390897504 21641784 216 18335436633892121780 21792934 111 18341036459233211064 21792961 116 18187356593384229839 221357 26 18335411379552446949 23175994 123 18408323311109801431 23558518 356 17973455308210293626 23559900 14 18265328585834198475 23576562 1 18265602368677372599 24771750 20 17683820069388272340 283562 15 18337110047206900050 3004659 81 18040151821164127914 350125 39 18341896260663201168 4073 2 17458632267316967474 437815 12 18335701663491218239 5104073 3 18268985385804880434 5171179 24 17917128585765925505 5283173 99 18041272171588174084 5969126 39 18342451504727914164 59755656 215 18333732390552758462 6009941 240 17676210152460532435 7164475 11 18338798888946526212 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 496.64 16.58 3.32 1.04 0.11 5.81 0 -9.79 -1.43 -0.05 0.55 -1.38 0.09 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1053.461 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 279.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 17 20 13 10 23 22 8 27 12 11 21 26 19 7 9 18 24 14 25 16 6 3 15 5 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.08 10 0.03 11 0.06 12 0.1 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.66 22 0.37 23 0.37 24 -0.15 25 -0.15 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 43 0.15 44 0.15 45 0.5 5 -0.84 6 -0.09 7 0.14 8 0.33 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 21 anion 5 1 4 8 13 14 rings 6 10 12 15 16 17 18 rings 6 13 14 19 20 24 25 rings 25 0 0 0 1 0 1 0 1 1