176265 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 16 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 11 18 3 9 10 4 5 11 6 12 19 7 20 21 8 22 23 8 24 25 26 27 13 28 29 14 30 31 16 32 33 34 15 35 36 15 37 38 39 40 17 41 18 42 43 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 2 4 5 11 1 1 4 3 12 6 19 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 0.6004 -0.9884 0.4197 1.1776 1.009 2.7013 2.5327 3.2589 -1.6327 -1.6858 0.4561 0.8603 -3.0938 -3.1487 -3.8699 0.3848 0.4501 0.5685 0.9061 0.6333 0.7483 3.2131 2.9591 2.802 2.8781 3.1826 4.3273 -1.6979 -1.1636 -1.2848 -1.7152 1.459 -0.1876 1.0799 -3.567 -3.1398 -3.1995 -3.6606 -4.882 -3.9725 0.3014 0.4147 0.6383 1.8338 -0.8293 -0.4335 -1.1214 -0.9785 -0.9186 -0.8478 -1.4439 -0.4014 -0.2813 1.1248 -2.6214 -0.8505 -0.7266 -0.348 2.0525 3.3826 3.4084 -0.6919 -0.4509 -2.037 -1.4224 0.1422 0.2116 -1.3365 -2.5368 -1.2075 0.684 -0.8076 -0.6414 0.8102 -3.0482 -2.7989 -3.1975 -0.4819 -1.9465 -1.8141 -0.2712 -0.767 0.7427 1.8194 4.2751 4.2766 1.5301 -0.1258 -0.137 1.0616 -1.4706 0.9364 -1.5805 -0.3823 1.1238 -1.2977 -0.0153 1.2275 1.1731 -1.3276 -0.039 -1.0207 -0.5141 0.8581 2.0311 -2.3528 -1.6048 1.7658 1.0277 -1.6712 -2.499 -0.414 -0.4481 1.2235 2.0229 -2.2473 -1.3253 2.0404 1.4846 0.3244 2.0907 1.2086 -1.4677 -2.1833 -0.0376 0.0169 -2.074 -1.1252 1.4981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002B08900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.4254 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17250937952440098813 104564 63 18122627154282698497 10863032 1 15140968356762886074 12326174 3 18340484572841016415 12423570 1 14167225508917225142 13132413 78 18339084791560259041 13134695 92 18412254060499323477 13149001 5 18192167098758806174 13538477 17 17829053108759856804 13681431 1 18412549841969931524 14181834 199 18129088090734343957 14617773 55 17755019696643174162 14817 1 12766197758088403540 15490181 8 17616800467645474946 15852999 172 17617359024058433549 15906896 17 17617096910699380097 16945 1 18200308969434939320 17357779 13 17987220145622856797 1813 80 18202015295453963974 19868273 325 18270680848743479159 20361792 2 18341892965737547951 20511035 2 17619620724009275536 20559304 39 17489313052689021907 20600515 1 18408892819383435586 20711985 344 17980485563729769030 21041028 32 18341068349391932857 21330990 113 16915680085230879182 21524375 3 17548415264093598869 21731228 192 17471846378136767729 22112679 90 18055382195564553256 2255824 54 18338514265495368327 23402539 116 18339934710196667870 23419403 2 15660198343450564322 23557571 272 18198340659248947510 23558518 356 17327162257138691811 25 1 17908726246697113005 2748010 2 18195781055871495420 305870 269 17911234245625999457 3250762 1 17687202184577675498 3286 77 18187081797730478267 350125 39 17543356411130761224 4175511 376 18196378245472557636 4175511 71 18343311353012083005 568465 68 17967822655816696643 576247 118 18341612577276663372 5845 1 11462581922795640713 6442390 28 16905829392759095049 68419 9 17610924287018284422 6992083 37 17775006769458015527 7364860 26 18128253587273630749 81228 2 18051422768325124088 9981440 41 14060424537480158374 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 369.3 4.5 3.27 1.69 3.22 3.69 0.08 -3.01 0.51 -1.65 -0.62 -0.09 -0.23 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 759.247 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 214 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.08 10 0.27 11 -0.14 16 -0.15 17 -0.15 18 -0.11 2 -0.81 3 0.45 41 0.15 42 0.15 43 0.15 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 cation 5 1 11 16 17 18 rings 6 2 9 10 13 14 15 rings 6 3 4 5 6 7 8 rings 18 2 2 0 0 0 0 0 1 1