9924495 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 8 7 7 7 6 6 6 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 2 2 2 3 3 4 5 5 5 6 6 6 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 7 7 9 11 12 25 27 7 8 10 8 9 12 28 29 13 14 15 16 17 18 27 19 30 20 31 21 32 24 33 22 34 22 35 23 36 23 37 38 39 26 40 26 41 42 2 1 1 1 1 2 3 1 2 1 1 2 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 40 41 42 1.0081 -0.9972 -2.8789 2.4969 1.1909 -0.8937 0.4009 0.5431 -1.5892 2.6613 -1.8116 -1.6232 3.4825 3.2272 -3.125 -1.2707 -1.0127 4.8694 4.6142 -3.9084 -2.054 5.4352 -3.3729 -1.7395 -3.5546 -3.0353 2.9373 1.1066 -2.6603 2.6027 -3.5704 -0.2736 -0.0111 5.5246 5.0548 -4.9328 -1.6423 6.5151 -3.9832 -1.2992 -4.5608 -3.6209 2.2771 1.1031 -2.5884 0.0454 -0.0604 -1.3047 1.2235 -1.2319 -0.1582 -0.0437 2.2993 -2.5846 -0.0036 -0.0696 2.2773 3.4554 -3.6852 0.0105 -0.0556 3.4274 4.6054 -0.0156 4.5913 -4.8686 -3.7561 -4.913 0.0236 -2.1598 -0.1774 -0.0998 1.4068 3.4982 -3.6597 0.0416 -0.0755 3.4195 5.508 -0.0046 5.4865 -5.7533 -3.7381 -5.824 -0.5336 -0.1385 -0.5524 3.059 -0.3569 -0.1507 -0.3332 -0.2782 -0.0744 -0.4633 -0.0387 -0.0538 0.6634 -1.738 -0.4933 0.5118 0.524 0.5156 -1.886 -0.3963 0.609 -0.7592 0.1549 0.5944 -0.4662 0.0921 1.9884 -0.3196 0.0938 -2.6279 -0.9648 0.9368 0.9388 1.3831 -2.8784 -0.7572 1.0512 -0.8744 0.2319 1.0444 -0.8715 0.1376 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00976F8F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.5886 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.524 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18194652965662811632 10411042 1 18123193677591433686 10815517 723 18200606890648736547 1100329 8 18337954610187732965 11056379 131 18338812186044202534 11582403 64 16479874392175279290 12160290 23 18187077352138282747 12549972 3 17845919755123178962 12553582 1 18191589859280665483 12788726 201 18261110815568486771 13052359 8 18409730634174191989 13140716 1 18266461103647236467 13757389 114 18264510415728268492 138480 1 16680913234251335479 13955234 65 17402059894391371633 14790565 3 18050010995331619892 14866123 147 18410292480221473411 15219462 58 18054471882321888002 15230672 131 15669853627433377589 15664445 248 17402336365409402800 15842332 3 17822284674610184962 15927050 60 18195809561617386222 1813 80 17982180220502381422 19301676 85 17261904060857896590 19319366 153 17909824337002099981 19427546 20 18336280032388094172 20505436 4 17750530485662485072 20600515 1 17902474363309241421 21033648 29 18199183988667722008 21120745 212 18121521277603496332 23559900 14 17691124159808161767 23569917 315 18121780535010036999 23929065 36 18340753936468810498 3091708 16 8984952286499987197 3178227 256 17546745750118060115 4409770 3 18407762538894820303 59755656 520 18266176119998815188 621550 5 17701562803179747874 6442390 28 18196095430197512032 6673363 416 17834135396215016092 6679774 75 17610066667754357162 77188 2 17907020921415680591 7808743 9 18410856521708491520 79837 15 18339083675016000507 84936 182 17552349973738315185 9658208 31 18271527477150264840 9841814 1 17686046606230715395 9981440 41 18120660123965611649 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 534.83 8.48 7.26 1.44 9.37 5.31 -0.78 -3.83 1.55 -14.92 -0.87 2.16 -0.16 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1191.333 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 17 5 24 14 8 11 18 20 4 6 22 19 2 3 15 21 9 10 23 13 12 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 10 0.03 11 0.12 12 0.34 13 0.07 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.48 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 5 -0.01 6 -0.03 7 0.62 8 -0.15 9 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 6 10 13 14 18 19 22 rings 6 11 15 16 20 21 23 rings 6 2 5 6 7 8 9 rings 6 3 12 17 24 25 26 rings 27 0 0 0 0 0 0 0 1 1