71378749 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 17 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 13 13 14 15 15 16 10 14 16 11 12 7 8 11 12 9 17 18 10 19 20 13 14 21 22 15 23 24 16 25 1 1 1 2 3 3 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 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 -5.0689 2.7862 -2.805 1.2496 3.8182 1.5986 0.4229 1.6977 -0.9772 2.8088 1.4007 2.8461 -1.7188 -1.5604 -3.0029 -3.4956 0.5794 0.4542 1.8327 0.7595 3.7991 2.6669 -1.3112 -1.0341 -3.5898 -0.8101 -3.103 -1.0294 1.1732 1.4872 0.4184 0.9468 -1.1286 0.5445 -1.7562 0.8429 1.0174 1.3251 -0.6131 0.9299 -0.245 0.6364 2.0468 -1.4476 -1.5898 -1.3977 -1.5834 2.2454 -1.2626 1.5327 -0.4365 -0.3924 0.8061 -2.3409 1.1368 0.1679 1.0513 0.2433 0.6419 -0.5954 -1.2385 0.7105 -0.2378 1.1314 -0.5962 -0.0514 2.0952 1.0858 1.2857 -0.0887 -0.3025 -1.6654 -0.6467 1.8239 -1.281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0441273D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 30.8025 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 17532103716968953886 10922523 26 18260266326440230503 11806522 49 18341334388456537562 13296908 3 18272368637942097297 14350558 41 18410016528529792687 14863182 85 18338523040002868774 15375462 189 17418083351983006859 15775835 57 18059571438156351231 15852999 172 18335137648032662026 16945 1 18265350562612152769 17980427 23 17534892280405242660 1813 80 13480235109587542728 18186145 218 17822571617006221787 20201158 50 18410008879388302161 20279233 1 18410856607253688809 204376 136 18057033825813236912 20645477 70 18131067108769826631 20671657 53 18198911301335905946 212847 35 14418125210870104727 21730867 7 18341895207810423880 22485316 2 18131064965997584733 23402539 116 17750496529281758153 23557571 272 18187918478581530333 23559900 14 18339072705859690520 33824 294 18271803557700942402 5262128 65 17749971993299535365 7364860 26 18343582923973531386 9709674 26 18408040714988656987 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.93 7.4 1.99 1.37 5.75 1.44 -0.54 1.73 -0.18 -2.02 -0.29 -0.61 -0.45 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 626.032 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 180.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 84 82 34 63 25 9 66 50 33 80 26 86 36 47 10 64 87 43 31 57 37 89 74 90 54 21 60 24 16 49 79 30 23 48 46 56 78 58 81 42 59 51 52 22 38 44 39 76 15 62 65 35 61 13 40 55 18 73 14 45 88 53 8 69 41 17 20 32 75 91 4 85 7 6 83 72 19 5 3 28 70 11 29 71 27 67 12 77 2 68 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.18 10 0.34 11 0.36 12 0.36 13 -0.15 14 0.16 15 -0.15 16 0.49 2 -0.34 23 0.15 24 0.15 25 0.15 3 -0.62 4 -0.56 5 -0.56 6 0.4 7 0.14 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 3 9 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 1