68828155 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 11 13 9 10 11 12 15 18 23 25 7 8 26 27 9 28 29 10 30 31 32 33 34 35 13 13 14 16 17 16 19 36 22 23 20 37 21 38 21 39 40 24 41 42 25 43 44 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 2 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 1.8627 -0.7511 1.62 -2.4019 2.1668 2.4862 1.0045 3.3505 0.743 3.0503 1.1872 -1.085 -0.2773 -0.6867 -2.8412 -1.7934 0.6334 -3.2174 -4.191 -4.4885 -4.9806 1.6382 0.9461 2.9071 3.118 2.7781 2.659 0.6847 0.4077 4.4106 3.1604 -0.313 0.9599 3.3443 3.6263 -1.8264 -2.815 -4.5713 -5.1573 -6.0106 1.4456 0.2071 3.7054 4.09 -0.2983 0.9613 1.7324 0.0384 -3.492 3.3323 3.0673 2.2004 2.7976 1.9482 0.6031 -0.25 0.4639 -1.2903 -0.8273 -1.6553 -1.8553 1.013 -0.6947 1.1339 0.2451 -1.3558 -2.9149 -1.9232 -2.9797 4.2797 3.439 2.1984 3.9231 2.4462 1.2893 2.5646 3.6945 2.8137 1.0873 -2.4362 1.666 -1.3511 1.8792 0.3631 -0.5295 -3.3506 -1.5499 -3.4568 -1.7861 -2.4885 -0.6274 -0.189 -0.5759 1.6151 1.3512 1.0608 -0.1287 -0.414 -1.3069 -0.4672 -1.478 0.3447 0.8078 1.1495 0.3266 -0.7648 1.2456 -0.3487 0.6911 1.1477 -0.5096 1.1079 0.2368 1.1457 2.6917 1.94 1.6852 1.1871 1.6387 -0.2756 -0.7213 -1.0192 -0.7689 1.8977 -1.5266 2.0209 -0.7615 1.0097 1.8272 -1.176 1.739 0.1678 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041A3BFB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 57.0403 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 16609410889692004609 10165383 225 18192163795807603820 11578080 2 17968088660564066861 11582403 64 17201626986053456040 12156800 1 16698389035731179968 12422481 6 18042941286532694760 12633257 1 18115564033372398226 12788726 201 17907876002360426366 13134695 92 18197210360942237399 13294875 104 18339652247102821716 13583140 156 18342174531361966397 14178342 30 17898577737361559603 14223421 5 18188782750676622747 14955137 171 18341335496421235714 15420108 30 18268700774647689042 16945 1 17606134015509153727 17349148 13 17316473209479833859 17980427 26 18200306740141613781 1813 80 17629772171129093366 20510252 161 17612023781244891822 20600515 1 17392185231991249918 20691752 17 16153714206561035963 20905425 154 18187379721888626967 21041028 32 18124872365811594072 21120745 212 17622465848180627982 21475661 188 18128540547082438449 21731228 192 18052253196104492536 21927370 108 17611492743505388330 22182313 1 17603856789916156135 23175994 123 18196088833438780451 23419403 2 18043227081734516076 23559900 14 18259990366317754701 2748010 2 17749108864256541999 35225 105 17400946565658255616 469060 322 13813498685836775400 495365 180 18410285913595597477 5104073 3 18188507804656532953 5265222 85 17828786254707020956 56638632 10 17984673831565250552 57527452 28 13563660459618402656 5895379 119 16913995586325876529 7364860 26 18410017628041745283 81228 2 17471302751209432450 84936 31 18343012290075950806 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 487.81 6.95 4.15 1.65 7.89 0.2 -0.43 -1.33 2.09 -5.39 1.08 -0.25 -0.55 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1076.164 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 258.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 32 27 21 48 13 20 38 19 8 36 55 12 45 49 22 31 47 7 37 3 16 23 6 56 11 2 54 43 30 25 4 26 15 24 17 34 46 40 33 51 29 41 42 52 39 14 44 10 5 53 50 35 28 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.3 11 0.63 12 -0.24 13 0.65 14 -0.05 15 -0.2 16 -0.15 17 0.05 18 -0.18 19 -0.11 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 0.16 3 -0.66 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.62 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 acceptor 5 4 12 14 15 16 rings 6 3 6 7 8 9 10 rings 6 4 15 18 19 20 21 rings 6 5 17 22 23 24 25 rings 25 0 0 0 0 0 0 0 1 1