6521 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 8 8 8 8 8 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 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 2 6 7 5 6 7 38 39 8 9 10 11 12 18 19 13 20 21 14 22 23 15 24 25 16 26 27 16 28 29 17 30 31 17 32 33 34 35 36 37 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 1 1 1 1 1 1 1 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 -0.6156 0.3728 -1.9621 1.7706 -1.7987 -1.881 1.636 -2.0458 -2.9826 1.7282 2.7348 -2.1226 -3.0636 3.121 4.1277 -3.2212 4.2021 -1.2356 -2.9629 -3.9513 -2.8091 1.0073 1.4649 2.5387 2.7085 -1.1581 -2.3134 -3.9093 -2.1586 3.1586 3.3222 4.3896 4.8685 -4.1999 -3.2051 5.1904 4.0896 1.303 -2.7227 0.3154 0.6318 1.9093 1.2198 2.695 0.5521 0.3947 -0.3486 0.2708 -1.073 0.7283 -1.8285 -1.209 -1.4388 0.3667 -2.091 -1.095 -0.2011 -0.0633 0.608 0.8333 -1.3009 -1.7239 0.2036 1.8002 -2.161 -2.4231 -1.3717 -1.5031 -2.5104 -0.9088 1.0127 0.5565 -1.9028 -3.1461 -1.3042 -1.7405 0.7929 2.9944 0.4102 -0.6118 -0.6341 1.1614 0.5756 -0.2053 0.0051 -1.4359 0.8246 0.442 -1.012 -1.0648 1.197 0.9534 -0.4997 -0.0384 -0.0673 -2.1593 -1.9691 0.434 1.7501 1.2368 -0.402 -1.956 -1.2448 -0.6632 -1.9654 1.8747 1.7427 1.1803 1.8924 0.3471 -1.2846 -0.4969 0.2572 0.3574 -0.9472 1.8986 0.6259 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000197900000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 19.4002 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 10062212 137 18189326888636409930 10616163 171 18409732828866134862 10618630 7 18262519307275210423 11357001 24 18410860923775150249 12500047 106 18196643008652651176 12553582 1 18340484581436602543 12633257 1 17560534974819166563 128620 24 16588025748860237718 12932764 1 18272367589964821752 13024252 1 17457781189724384911 13296908 3 18340760537342992276 14289901 80 18410291432681502232 14965852 173 18409727331249363136 15239191 94 18411139160146299850 15375462 189 18339368555643496018 16752209 62 18269819970189463615 16945 1 18130783430205646740 18186145 218 17418373602057964120 19050596 39 18334297565366992496 19422 9 18334018268023233294 200 152 18187361077625355951 20281475 54 18261669273471263386 20291156 8 18337954613876383191 20442098 301 18412543202156298022 21524375 3 17836075677011624405 22646028 28 18408601491472523918 23402539 116 16805600340191616284 23559900 14 18410282636430393216 27216 239 11527950084154070903 2871803 45 18040992985665728947 3082319 5 18114181917413109988 58051976 100 18334860467901791420 6049 1 18202272628519886488 633830 44 15575006001145892924 74978 22 18271233950479659776 83771 10 18334862765820116251 90525 40 18339359656529378351 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 320.51 7.4 2.12 1.2 4.54 0.44 -0.08 -2.45 0.18 -1.37 0.18 -0.39 -0.11 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 643.878 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 8 24 16 2 21 3 6 23 11 14 5 17 1 19 7 20 22 15 13 12 18 9 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 9 1 -0.28 2 -0.28 3 -0.28 38 0.4 39 0.4 4 -0.68 5 -0.4 6 0.56 7 0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 4 acceptor 1 4 donor 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings 17 0 0 0 0 0 0 0 1 1