60111568 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 16 8 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 1 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 9 11 14 11 14 33 5 6 24 25 7 26 27 8 28 29 9 10 9 30 31 11 12 13 32 15 34 16 19 35 36 17 18 20 37 21 38 23 39 22 40 22 41 42 43 44 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 12 10 32 13 34 15 2 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 -1.5309 1.1754 0.5809 -5.5446 -4.3046 -5.5518 -3.0552 -4.3298 -3.086 -1.7147 -0.7885 -1.3438 -0.6022 1.482 -0.245 2.9287 3.8522 3.3623 1.2409 5.2096 4.7195 5.6432 1.9022 -5.565 -6.4496 -4.4289 -4.2264 -5.5593 -6.4686 -4.2447 -4.474 -1.7291 0.9768 -0.242 -0.6588 -0.7119 3.5349 2.6832 1.8064 5.9288 5.0586 6.7001 2.9783 1.388 -2.0993 -2.8173 -0.5458 -0.0547 0.7966 -1.3635 -0.0286 -2.2379 -1.4068 0.4589 -0.5603 1.8252 2.5432 -1.6356 3.9966 -1.2945 -2.1325 -0.1353 4.2003 -1.8113 0.186 -0.6521 4.7688 -0.2921 0.5236 1.2663 1.6009 -1.1249 -1.9263 -3.0346 -2.7143 2.3688 0.3881 2.0338 4.5359 4.4278 -3.0375 0.5275 3.8788 -2.4632 1.0847 -0.4026 4.8945 5.1147 -0.0144 -0.0944 0.1156 0.4436 0.1287 -0.3599 0.1079 -0.037 0.0092 0.1564 0.0988 0.2467 -0.6606 0.0218 -0.5289 0.0424 -0.5824 0.6855 -0.5062 -0.5641 0.7039 0.0791 0.5084 1.5151 0.2262 -0.855 0.8688 -1.4313 -0.1515 -0.7847 0.9407 1.1076 0.1607 -1.5532 -1.389 0.365 -1.0937 1.2131 -1.3776 -1.0513 1.211 0.0947 0.4606 1.3982 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03953AD000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.7634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17831292797267239177 10050765 1 18193558003371168123 10498660 4 18263639559516213308 10670039 82 18191041027854593134 1100329 8 18337111292795135227 11045515 52 18260547788453314549 12403259 226 18270114600893601554 12516196 113 18409449185157546247 12788726 201 18043249033175196504 13402501 40 18341891888006679242 13540713 5 18057051418568850131 138480 1 14591238484609553876 14020679 6 18041295296361756137 14028597 1 17268101307543243217 14347332 77 18193274088157045386 14955137 171 18263664925767007195 15196674 1 18341894078023599938 15439362 3 18192710279225930749 15927050 60 17691974082295634004 15961568 22 18410015451374301188 167882 2 18119812662435585093 17980427 23 17988933236901011653 18336668 15 18040439888388130981 18681886 176 18412259575643792738 18785283 64 18118127102651911265 19611394 137 17899145077246435210 21033648 29 17846482721760584395 21033650 10 17831332435821419566 21267235 1 18411144645247058163 21304253 13 18340773646153496161 21344244 246 17906720750763062735 221357 26 18271808961286875750 2297311 6 18338807719046287814 23352939 185 18342463638079246864 23366157 5 17970347237951909677 23402539 116 18412259519566572775 23557571 272 18340210669954991374 23559900 14 18340197583674839633 23845131 108 17114108763939089569 25147074 1 17986680471051916199 335352 9 18410292498450433855 34934 24 18336541608802596147 469060 322 18339088068878763024 5104073 3 18341612568634612130 532947 4 18194123151255899892 5385378 56 18050578631764754969 7399639 24 18201144469961366710 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.33 11.68 5.02 0.76 0.24 8.58 0 -8.05 0.42 2.89 -0.66 0.23 0.14 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 979.109 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 6 16 9 3 8 18 11 17 2 19 20 5 12 7 21 10 4 14 15 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 -0.05 11 0.1 12 -0.1 13 -0.29 14 0.54 15 0.28 16 0.09 17 -0.15 18 -0.15 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.3 3 -0.49 32 0.15 33 0.37 34 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.18 7 -0.18 8 0.18 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 23 hydrophobe 1 3 donor 5 1 7 9 10 11 rings 6 16 17 18 20 21 22 rings 6 4 5 6 7 8 9 rings 23 0 0 0 1 1 0 0 1 4