53378100 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 14 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 1.7562 0.4701 2.9959 -0.7676 4.2808 -2.0874 5.5547 -3.3606 6.8737 -4.6481 8.1429 -5.9037 9.42 -7.187 1.7637 1.7839 0.4694 0.4303 2.9806 2.9809 -0.7521 -0.7304 4.2837 4.297 -2.0736 -2.1391 5.5186 5.559 -3.3371 -3.3664 6.8517 6.9293 -4.6473 -4.6717 8.086 8.1942 -5.9201 -5.8908 9.4184 10.293 9.5283 -9.1106 0.6502 -1.3807 0.4538 -0.3738 -0.4432 0.5256 0.3871 -0.2517 -0.4631 0.596 0.314 -0.2336 -0.5394 0.6401 0.2789 -0.1603 1.0657 1.1424 -1.0006 -1.0477 -1.0695 -1.1179 1.1751 1.184 1.0359 1.047 -0.9476 -0.8704 -1.1524 -1.0884 1.1833 1.3131 0.9607 0.9827 -0.8645 -0.9152 -1.2219 -1.1629 1.2597 1.296 0.8851 -0.3805 0.9494 0.1376 0.0671 -0.0287 0.0784 0.0256 0.0515 0.0203 0.0723 0.0009 0.0784 -0.0905 0.0135 -0.0472 -0.0363 -0.048 -0.1457 -0.0117 0.9886 -0.7749 -0.8743 0.8898 -0.8486 0.9159 0.9042 -0.8564 0.9568 -0.804 -0.8476 0.9059 -0.7749 0.98 -1.0164 0.7396 -0.8729 0.8817 0.8506 -0.9066 -0.8925 0.8641 -0.9515 0.83 -1.0571 -0.1761 0.7127 0.1013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E7C3400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.091 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 17530684304252074549 13533116 47 16950551152150446736 13885169 127 18412545384078649785 14123256 10 18410575080373386372 14251764 18 17748823007996178642 14251764 46 18410575084663078915 16120349 18 17822013155763624092 17834076 25 18410292510180021729 18006028 8 18060137639389791000 21150785 3 17603586326771244780 21315763 28 18409166606442831764 22224240 67 17313103064432524786 232437 2 18411700993197136675 23521765 1 18341894090834057568 246663 6 17561366184298049332 28498 318 17346882230675227188 33684 2 18410573980856483848 4325135 7 18259703397819266518 59567204 34 18200313213802606009 67123 10 18409449198284742420 8209 1 18408886235235396612 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 0.79 -0.65 0 0.1 -0.01 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 574.101 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.4 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 9 13 69 8 74 48 60 45 72 32 19 2 28 6 57 58 22 49 21 37 29 63 78 5 10 46 15 66 55 31 24 33 27 68 35 36 84 77 17 51 12 54 67 25 76 59 34 14 26 70 7 4 61 53 56 38 42 62 40 3 23 52 47 43 75 39 11 82 41 79 64 80 83 20 81 16 18 50 73 65 30 71 44 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