60564345 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 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 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 24 24 24 25 25 26 26 26 19 24 17 25 26 9 10 11 12 17 39 7 8 27 28 9 29 30 10 31 32 33 34 35 36 12 13 14 15 37 16 38 16 40 41 18 19 20 21 22 42 23 43 23 44 45 25 46 47 48 49 50 51 52 1 1 2 1 1 1 1 1 1 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 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 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 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 -1.9118 -1.2516 -1.066 2.4044 0.1354 2.2604 1.4685 2.4722 2.1439 3.1414 2.5231 1.406 3.7811 1.5472 3.9222 2.8054 -1.0791 -2.2746 -2.6404 -3.035 -3.7666 -4.1613 -4.5272 -2.588 -1.5974 -0.112 3.2303 1.7247 0.4579 1.359 3.0822 1.5012 3.0891 1.4904 3.1721 4.1768 4.662 0.7401 0.1031 4.9016 2.917 -2.7595 -4.0595 -4.753 -5.403 -3.0155 -3.3943 -2.095 -0.7757 0.2578 -0.5739 0.734 -0.191 2.0327 2.3282 -1.1238 0.3124 -3.7996 -2.6533 -3.55 -1.3075 -2.2003 0.1895 0.8948 0.7915 2.2023 2.0991 2.8045 0.893 0.0223 -0.4831 -0.2864 -1.2973 -1.1006 -1.6061 0.4884 1.37 3.1703 -3.8948 -4.7439 -2.6398 -2.8142 -4.3523 -3.5755 -1.2475 -0.5128 -2.0246 -2.223 0.2597 2.8176 -0.648 2.5684 3.8223 0.0997 -1.7053 -1.3417 -2.2416 -0.2509 1.1135 1.8803 0.757 3.8857 3.7246 2.5819 -1.2649 1.6647 -2.1492 -0.0477 0.863 -1.1191 -1.737 0.3689 -1.4826 0.6242 0.4232 0.8708 0.4406 1.336 0.9056 1.3533 1.2465 1.0967 -0.1508 2.2245 -0.2705 2.1049 0.8574 -2.3207 -3.0564 -2.7813 -1.6219 -1.266 -1.3092 -2.8152 0.7986 0.8798 -2.0362 -1.8637 1.7065 0.2625 0.0901 1.705 0.5271 0.918 1.7159 3.2025 -1.2341 2.9832 0.7647 -3.0063 -1.9157 -3.8883 -3.4449 -2.0419 -3.604 -3.1496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C237900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.7278 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17840588424554630488 11578080 2 18189344476089845132 11582403 64 16240881323479062596 12553582 1 17986399888705995950 13149001 5 17831565488487307180 13583140 156 17917151706138634961 13911987 19 18123737914604584608 14468879 13 18045186476043324365 14863182 85 18052280658077689787 15274700 242 16466134615870923234 15664445 248 17749685076804949693 17138139 8 16624586864221048207 1813 80 17677634063073754795 20511986 3 17060330868655756881 20600515 1 16805313431659478317 21285901 2 18041544923897522823 21421861 104 18058750029724064987 23557571 272 17603577521972347541 23598288 3 17203047383319893113 238 59 17908942687347041406 25222932 49 17200801287903765407 469060 322 17756958453401958222 550186 7 17461685564084148156 59755656 520 17771907401188833360 7097593 13 17916884408205260531 7399639 24 18263911297438365872 84936 31 17755316891506221213 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 507.5 7.45 4.08 2.83 3.39 1.87 -2.05 2.3 3.35 -4.47 -1.42 2.13 -1.8 2.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1068.887 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 283.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 2 6 14 21 30 7 17 12 9 23 5 28 24 15 16 18 29 19 8 13 25 31 20 32 26 11 10 4 22 3 27 33 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.36 10 0.37 11 0.1 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 0.09 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.28 3 -0.56 37 0.15 38 0.15 39 0.37 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 11 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 4 6 7 8 9 10 rings 26 0 0 0 0 0 0 0 1 2