16213484 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 44 8 8 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 1 16 13 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 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 44 16 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 41 42 43 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 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 40 41 42 43 44 -8.275 -7.265 1.7563 0.47 2.9959 -0.7675 4.2806 -2.0876 5.5548 -3.3605 6.8738 -4.6482 8.1431 -5.9037 9.42 -7.187 1.7638 1.784 0.4693 0.4301 2.9811 2.9806 -0.7521 -0.7302 4.2835 4.2966 -2.0738 -2.1394 5.5188 5.5595 -3.337 -3.3663 6.9293 6.8516 -4.6475 -4.6718 8.0862 8.1946 -5.9199 -5.8909 9.4182 10.2931 9.5283 -9.1107 0.6505 -1.3805 0.4532 -0.3743 -0.4439 0.5253 0.3867 -0.2518 -0.463 0.5959 0.3143 -0.2336 -0.5389 0.6403 0.2795 -0.1599 1.0651 1.1416 -1.0012 -1.0481 -1.1183 -1.0703 1.1748 1.1837 1.0359 1.0463 -0.9477 -0.8706 -1.1528 -1.0878 1.1834 1.313 0.9838 0.9603 -0.8643 -0.9152 -1.2222 -1.1615 1.2599 1.2962 0.8848 -0.3798 0.9508 0.1378 0.0672 -0.0293 0.0787 0.026 0.0519 0.0205 0.0723 0.0011 0.0786 -0.0903 0.013 -0.0471 -0.0361 -0.0482 -0.1465 -0.012 0.9887 -0.7747 -0.8738 0.8902 0.9165 -0.8481 0.9044 -0.8562 0.9565 -0.8042 -0.8475 0.9061 -0.7741 0.9806 -1.0162 0.7399 0.8807 -0.8739 0.8507 -0.9064 -0.8916 0.8648 -0.9518 0.8298 -1.0584 -0.1763 0.7113 0.1014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F765EC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.0842 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.356 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18343023294562599529 12091667 2 17530965779228791701 13533116 47 16950832627127144400 13885169 127 18412545384083924537 14123256 10 18410575080373386372 14251764 18 17749104482967627522 14251764 46 18410575084663078915 16120349 18 17676490592804169492 17834076 25 18410292510174746977 18006028 8 18059856164413080344 21150785 3 17530965782758803028 21315763 28 18409448081414274148 22224240 67 17240482520430619546 232437 2 18413389843447751815 23521765 1 18341894090834057572 246663 6 18411139138428376554 33684 2 18410573980856483848 4325135 7 18260266347741019862 59567204 34 18200313213802606001 67123 10 18409449198284735924 8209 1 18410573985162007140 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 31.29 0.88 0.61 11.33 0.09 0 1.05 0.8 -0.65 0 0.1 -0.01 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 574.107 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 11 10 27 2 5 21 24 18 15 17 16 6 20 12 8 25 4 23 13 3 22 14 7 9 19 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 14 0.06 16 0.66 2 -0.57 44 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 16 anion 16 0 0 0 0 0 0 1 1 1