4962402 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 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 5 6 9 6 7 14 24 25 7 10 8 11 14 15 16 17 18 19 12 20 13 21 13 22 23 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 3.8642 -0.2109 0.4451 3.5 -1.3655 0.8428 -0.9293 2.2454 -0.1282 -2.7127 -1.8799 -3.6451 -3.2381 3.2123 2.4499 2.4225 0.458 0.3579 -1.1236 -3.038 -1.5738 -4.7065 -3.9864 3.1012 4.1282 -0.9583 1.3094 -0.8135 -0.76 0.5695 0.4391 -0.7522 0.9031 2.7524 0.9316 -1.787 -0.1111 -1.4468 -0.2763 1.5197 1.5226 3.0834 3.0488 3.1963 1.9649 -2.828 0.1234 -2.2353 -0.3575 -1.5469 -1.3205 -0.0178 0.0363 1.3104 -0.0185 0.0156 0.0156 0.0242 -0.0468 -0.045 0.0239 -0.036 -0.0023 0.0611 -0.8589 0.912 0.8143 -0.9799 0.0045 -0.0723 0.0501 -0.0561 0.0037 2.1524 1.4351 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004BB86200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.4675 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.404 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18335417993126881857 10465860 71 18336562572215682316 10618630 7 18412547604645151302 10751810 167 18186529799468739262 11132069 177 18342171150621304883 11543360 7 15574720243490942299 11769659 78 18337665438028462027 12032990 46 18412270553194728495 12932764 1 17822006506209646404 13296908 3 18341614845188155126 14144814 61 18408038519954283642 14252887 29 18272094941425589834 14289901 80 16630517466579195466 14325111 11 18410292544613756041 14911166 2 18409161113363874101 15375462 189 18040712550191982019 15536298 74 18341333404745470448 15848700 24 18343579659386780502 16752209 62 18190734241628226064 16945 1 18338233752237760992 17804303 29 18341898497581351065 18186145 218 17968094248152396950 193761 8 17617939132553856329 20281407 28 18343025484331281842 20510252 161 18272368616446519440 20645476 183 17531260490408985614 20645477 70 18050562147617014791 21029758 27 18187096069737854965 21267235 1 18409457998077016251 21501502 16 18194967572281071429 21501925 9 18339631356218272704 2334 1 18265894846452985176 23402539 116 18272358751243893221 23463225 33 18408038524338824090 23552423 10 17902229245526019053 23559900 14 18342459189125714982 2748010 2 18339072808453569749 5902787 121 18335696208376454186 7364860 26 18053667159415487456 77492 1 17603588495750834762 81228 2 18339651022873962944 8809292 202 18261397805557433899 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 277.02 6.6 2.02 0.85 2.8 1.01 0 -2.79 -0.49 -0.64 -0.11 0.88 -0.21 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 583.829 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 9 12 4 11 8 6 2 10 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.38 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.38 2 0.05 20 0.15 21 0.15 22 0.15 23 0.15 24 0.37 25 0.37 3 -0.57 4 -0.8 5 -0.15 6 0.01 7 0.23 8 0.24 9 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 3 2 3 6 cation 5 2 3 5 6 7 rings 6 5 7 10 11 12 13 rings 14 0 0 0 0 0 0 0 1 5