69451740 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 8 7 7 7 7 7 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 1 1 1 2 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 3 4 6 9 15 12 34 35 14 36 15 16 37 17 24 42 43 11 12 25 26 13 27 28 15 29 14 30 31 32 33 17 19 18 20 22 21 38 21 39 40 23 41 24 44 45 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 12 5 10 15 29 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 2.5161 -0.5548 1.9289 1.7687 0.7941 3.0562 -0.7064 -1.4882 4.0164 2.2923 2.4315 0.8917 3.8415 4.0195 -0.2121 -1.726 -2.0977 -3.1189 -2.337 -3.7334 -3.3419 -3.4938 -2.8675 -1.8794 3.0459 2.5043 2.2089 1.7131 0.7037 4.052 4.5794 3.8707 5.0366 -0.0989 1.5141 3.2813 -0.305 -2.0988 -4.5214 -3.8211 -4.2761 4.626 4.5234 -3.1444 -1.3541 -2.7706 3.4504 -3.3339 -2.7458 4.8414 -1.1861 1.6282 -0.7909 -3.5556 2.9275 1.4 3.3824 0.9693 -0.5452 2.8463 0.8374 -0.3698 -1.1207 1.3047 -0.6511 0.5598 -2.3358 -2.7724 -1.9694 3.3689 3.2911 1.0153 0.9562 3.0746 1.3505 1.4196 -0.912 -0.8005 5.1452 5.2628 -1.0118 1.2445 2.2312 -1.2264 0.9185 -2.9491 -3.7141 -3.3219 -3.7095 -2.2594 0.5198 1.07 1.721 -0.723 -0.7797 0.8893 -0.4012 -1.5294 0.2402 -0.4209 -0.4354 -0.8563 -0.0182 -0.0318 0.0572 0.1803 -0.4051 0.2139 1.3464 1.3869 1.9508 -0.3752 -1.5336 -2.0661 -1.0853 0.5934 -1.4377 0.2602 -1.8916 0.989 -0.6927 -1.0531 0.2834 -1.1669 -1.3655 1.8781 -1.254 1.8459 1.868 2.8569 0.0661 1.0517 -0.6222 -2.002 -2.9702 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423BFDC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 54.7985 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17689991658884192716 11014199 57 18339919329724037166 11578080 2 17913749872892278761 12156800 1 15805864182261106006 12539773 59 18060150850714332219 12553582 1 18408604755953130264 13583140 156 18260842535416617571 14251757 5 17259357570394484118 15403338 16 17896894153405247787 16719943 64 16390988489407721482 17138139 8 16833460078542079591 19930381 70 18262244429178486362 238 59 17901098938856071920 238918 7 15889943213614611778 35225 105 17249476288847982494 6287921 2 18272934959666736346 7097593 13 18342185491622912949 90316 7 18122356687687098987 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 455.25 7.37 5.73 1.6 0.37 0.64 0.03 -3.88 0.7 5.53 -0.01 -1.47 -0.48 -2.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 934.526 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 262.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 17 87 89 62 41 45 13 79 52 4 85 46 31 33 76 64 94 98 24 11 73 22 75 60 100 84 61 78 56 95 80 3 25 83 71 26 82 2 65 23 70 39 21 15 53 40 88 10 86 74 67 19 59 35 38 57 47 72 91 18 27 69 28 32 5 29 36 58 51 37 8 77 9 97 43 34 96 92 81 30 14 42 16 55 99 63 44 66 93 50 6 49 7 20 68 90 54 12 48 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 1.58 12 0.33 14 0.36 15 0.57 16 0.12 17 0.31 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 3 -0.65 34 0.36 35 0.36 36 0.42 37 0.37 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.42 43 0.42 44 0.15 45 0.15 5 -0.99 6 -0.91 7 -0.55 8 -0.62 9 -0.98 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 1 9 donor 6 16 17 18 19 20 21 rings 6 8 17 18 22 23 24 rings 24 1 1 0 0 0 0 0 1 5