21859 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 45 46 47 48 49 50 51 52 53 54 55 56 8 8 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 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 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 16 16 17 17 17 18 18 18 19 19 19 20 56 20 4 5 21 22 6 23 24 8 25 26 7 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 17 18 41 15 42 43 16 44 45 19 46 47 48 49 50 51 52 53 20 54 55 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 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 45 46 47 48 49 50 51 52 53 54 55 56 -10.7034 -9.6697 1.9327 3.1771 0.6161 4.491 5.733 -0.6675 7.0471 -1.9449 8.2938 -3.1926 9.6144 -4.5043 -5.7892 -7.0669 9.7718 10.7991 -8.3321 -9.6058 1.9612 1.9526 3.172 3.1305 0.6203 0.5868 4.4747 4.5605 5.7491 5.6639 -0.662 -0.6656 7.0691 7.0528 -1.9514 -1.9611 8.2763 8.2503 -3.1719 -3.175 9.6324 -4.5199 -4.5107 -5.8015 -5.7756 -7.0563 -7.0843 9.6567 9.0366 10.7621 10.8405 10.7244 11.7456 -8.3529 -8.3299 -11.533 -0.6004 1.4089 -0.4399 0.4122 0.3176 -0.3245 0.5507 -0.5021 -0.1875 0.3232 0.6638 -0.5482 -0.0836 0.2315 -0.5943 0.2473 -1.3308 0.858 -0.6015 0.1995 -0.8197 -1.3151 0.7508 1.3125 0.7529 1.1625 -0.7015 -1.2004 0.9287 1.4258 -1.3208 -0.9654 -1.0836 -0.5279 0.7927 1.1309 1.0131 1.5592 -1.0339 -1.3496 -0.3957 1.023 0.7388 -1.3574 -1.1281 1.0144 0.7814 -1.0907 -2.0976 -1.7786 1.1958 1.7427 0.3582 -1.0773 -1.3823 -0.0893 0.0094 -0.2083 0.1372 -0.1252 -0.0734 0.1609 -0.0279 0.0926 0.2568 -0.0767 -0.0073 0.086 0.2624 -0.053 0.0739 -0.013 -0.6089 0.0298 0.1225 -0.0377 1.1658 -0.5236 -1.1685 0.5 -1.0809 0.6265 1.191 -0.4958 -1.0576 0.6298 -0.6376 1.087 -0.3727 1.2993 -1.0676 0.6647 -1.0476 0.6256 1.0693 -0.663 1.3143 0.7072 -1.0262 -0.7138 1.032 0.7712 -0.9712 -1.6712 -0.3479 -0.47 -1.0113 0.6711 0.2621 1.1091 -0.6466 -0.1033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000556300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.073 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 14251764 46 18410573989446418435 14251920 1 18410573985151451147 15061470 23 18410572881350754460 15510794 2 18412548712536327655 21362267 2 18115294700427794804 21362267 313 18188765024913803064 232437 2 18272651250926996230 23521765 1 18341894099423985666 23581129 1 18409448093834543107 33684 2 18410855464423129090 59520647 119 18272932765382339982 67123 10 18410573989446424938 8209 1 18410855468723371147 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 47.81 0.97 0.64 8.4 0.01 -0.01 -2.04 -1.35 -0.43 -0.07 -0.3 0.03 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 727.984 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 255.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 18 9 20 72 60 43 17 38 65 6 47 62 12 71 69 70 24 30 34 7 80 81 13 29 8 37 32 66 35 41 54 77 61 46 28 76 31 10 45 64 49 21 74 25 75 52 82 78 67 27 40 59 22 4 26 48 63 2 57 53 23 19 55 11 42 33 44 36 16 15 3 50 68 73 39 5 79 51 14 58 56 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 5 1 -0.65 19 0.06 2 -0.57 20 0.66 56 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 2 acceptor 3 1 2 20 anion 3 13 17 18 hydrophobe 20 0 0 0 0 0 0 0 1 1