10130417 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 7 7 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 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 4 8 9 13 15 5 6 7 16 10 11 17 8 20 21 9 22 23 10 18 19 24 25 26 27 28 29 12 13 14 30 31 15 32 33 1 1 1 1 2 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 1 1 1 1 1 4 1 10 11 17 3 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 -0.8325 3.2457 -3.1265 -0.1628 -3.0163 -2.7899 -2.2404 -1.8474 -1.4286 -0.7473 1.3442 2.1505 1.9211 3.5184 4.0119 -4.1648 -0.2691 -2.5983 -2.3729 -2.932 -3.9442 -3.5716 -2.8139 -2.2319 -1.3927 -0.7322 -1.5673 -0.2046 -0.6047 1.7347 1.355 4.1772 5.0715 0.7686 -1.178 -0.4057 0.1391 1.1135 -0.7457 -1.1764 1.7433 -0.1851 -1.2167 0.0769 1.1584 -1.0575 1.0725 -0.1071 -0.6981 0.8044 -2.2127 -0.76 1.3376 1.5909 -0.3221 -1.8313 2.2552 2.5392 -1.0003 0.3259 -1.5704 -1.9977 2.0714 -1.9362 1.9027 -0.2246 -0.6626 -0.5179 0.2946 0.4997 0.5148 -1.1632 1.2913 -0.2473 -1.6097 0.9566 0.2524 0.5569 -0.276 0.3221 -0.2116 0.4985 1.3704 1.3504 2.2978 1.585 0.1746 -1.8073 -1.3151 -1.1397 0.3558 -1.8391 -2.5718 1.8437 0.2013 0.973 -0.559 0.5493 -0.4136 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009A93F100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.6519 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 10608611 8 18410009940308865344 10922523 26 18200877279539311644 11132069 177 17822010929915197905 12173636 292 18187365376861109141 12592029 89 17703516471928093247 12932764 1 17632293505867694776 13024252 1 11746934287624755977 13214271 11 18410011069668765373 13296908 3 18131070407462679500 13538477 17 16056880264341229482 13581323 91 16732700558400409640 14144814 61 18113333098620684104 14250199 8 18339075003213753476 14289901 80 18201716288531364704 14614273 12 17167850955289509195 15219456 202 18410859871444631898 15309172 13 17560808731364956766 15775835 57 17775286088118310004 16945 1 17240198841924487667 17844478 74 18336272309377259009 18186145 218 18187644665767875318 19422 9 17561082539882942926 200 152 17846774117831854863 20201158 50 18409167722954753426 20279233 1 18040427811040158298 20645477 70 18059293158809590382 21501502 16 18338513049808432058 21524375 3 17762613993534396325 22802520 49 18337676317169897986 2306618 200 17095511881916600117 23402539 116 18260536819322819364 23402655 69 18272369737533125580 23419403 2 16960112780460017079 23557571 272 18042131031850653306 23559900 14 18113616781785643154 2748010 2 17753050784786896105 3248919 1 18260826025077125868 369184 2 17989486329392402465 4028521 119 18262226734314062285 474 4 16413490450426185864 6333449 129 18186521029034666667 69090 78 18272649026529367895 77492 1 16630531751777552402 81228 2 17315648549266622755 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.73 6.45 1.5 1.18 4.29 0.23 -0.19 0.14 -0.15 -0.23 0.15 -0.77 -0.25 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 635.294 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 4 8 5 7 3 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.81 11 -0.14 12 -0.15 13 0.16 14 -0.15 15 0.16 2 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 4 0.41 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 2 acceptor 6 2 11 12 13 14 15 rings 9 1 3 4 5 6 7 8 9 10 rings 15 1 0 1 0 0 0 0 1 1