45920872 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 35 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 15 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 26 26 26 14 19 20 8 11 12 26 19 21 27 8 9 10 28 29 30 31 32 33 34 35 36 12 14 15 15 16 17 16 37 38 18 39 19 27 21 22 23 24 40 25 41 25 42 43 44 45 46 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 17 13 39 18 19 27 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 3.3443 -3.5968 3.5865 1.8081 -2.3703 -4.3839 5.9197 4.7292 5.6256 6.2902 2.4384 1.5468 0.0907 2.156 0.373 0.9822 -1.1347 -2.4062 -2.7153 -3.5287 -2.8297 -4.0558 -2.6536 -3.8673 -3.1756 1.3239 -3.4967 6.7765 4.5129 4.9768 6.5078 5.355 4.8031 7.1812 6.5135 5.4832 -0.3053 0.7588 -0.9716 -4.5968 -2.1145 -4.2672 -3.0387 0.2324 1.7706 1.6093 1.7564 0.0125 -0.3113 -0.7525 0.0625 3.8854 -0.7387 0.2031 -2.1343 -0.8221 0.4333 0.2018 1.9283 1.4124 0.9492 2.1599 2.7054 2.2309 0.7981 -1.4576 -1.2341 -2.7179 -2.3117 -3.7673 -3.5691 -2.0681 3.1453 -0.3255 0.2946 1.2025 -2.7773 -2.0814 -2.6194 -1.4439 0.1716 -1.2582 0.7662 2.9239 3.7784 -2.8801 -2.168 -4.7508 -4.3971 -2.0656 -2.4665 -2.7117 -2.4575 1.2563 -0.1439 1.9159 -1.0121 0.4362 0.3269 0.5271 0.8809 -1.1522 -0.0683 0.9793 0.1215 -1.0208 1.0741 -0.9259 0.2205 0.1919 0.0189 0.3579 -0.8323 0.6827 -1.7271 -0.2201 -1.4099 1.6529 0.3268 0.8735 1.599 0.1501 0.7927 1.9407 0.3445 -1.291 -1.5547 -1.7505 1.9046 -1.6681 0.3188 1.6099 -2.6592 0.0122 -2.1 1.5687 0.7365 2.4894 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BCB26800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.1807 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18260537927525206282 10928967 22 18125446563995155710 11796584 16 18271811156109687334 12403259 327 14259134854705183983 12422481 6 17846513525334901510 12553582 1 18265320889110541691 12633257 1 15410053031239491366 12788726 201 18337684108852808041 13009979 54 18336831982444895388 13726171 33 17985859083446177952 14844126 61 18412822473898785985 14866123 147 18412826872520459195 15064986 96 17978804402588803409 15439362 3 17330273867226380009 15484559 13 14286355030060791932 17349148 13 17967534580176586032 17909252 39 18194689387428774858 20775438 99 16971654396582463143 22393880 68 17750216119277491622 23559900 14 18201711805150465048 23598288 3 18336275595581459581 23728640 28 18341046316557695049 397830 11 17988347253306605288 463206 1 18119807173325267979 484985 159 18409440380664467935 70251023 43 18192706976390259883 7970288 3 18123467443218301655 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 543.74 11.99 4.53 1.7 14.35 0.01 -0.53 -6.73 -0.53 -6.92 -0.51 0.85 -0.4 -2.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1138.359 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 314.9 Conformer RMSD 7 2010.05.05 0.8 Diverse Conformer ID List 6 2012.02.08 1 46 29 61 53 64 16 58 62 43 47 39 33 28 11 14 66 9 18 42 59 23 57 40 60 49 54 19 20 38 44 25 41 21 48 63 27 51 13 56 26 12 10 52 36 65 15 31 2 32 17 22 24 35 4 7 55 50 45 37 34 8 3 6 30 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.11 11 0.08 12 0.08 13 0.03 14 0.11 15 -0.15 16 -0.15 17 -0.18 18 0.11 19 0.33 2 -0.08 20 0.04 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.49 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.56 8 0.28 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 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 7 9 10 hydrophobe 5 2 5 19 20 21 rings 6 11 12 13 14 15 16 rings 6 20 21 22 23 24 25 rings 27 0 0 0 1 1 0 0 1 1