25320773 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 22 22 22 4 5 23 23 5 6 24 7 25 8 26 27 10 28 29 9 30 31 11 32 33 12 34 13 35 36 14 37 38 39 40 15 41 42 16 43 17 44 20 45 46 19 21 47 48 22 49 50 21 51 52 23 53 54 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 6 5 24 2 1 5 1 7 4 25 2 1 10 7 34 12 14 37 1 1 15 14 43 16 17 44 1 1 20 17 51 21 18 52 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 -4.1572 5.2875 3.0747 -3.2428 -3.4767 -2.0354 -4.3628 -0.8027 0.452 -3.76 1.6447 -3.0713 2.8686 -2.8172 -1.5276 -0.3458 -0.168 2.7263 3.1693 0.3027 1.5943 4.4019 4.2456 -3.6505 -2.7263 -1.7911 -2.2489 -4.6766 -5.2977 -1.0278 -0.6148 0.6898 0.256 -3.9058 1.8476 1.397 -2.7105 2.704 3.1627 3.7096 -3.621 -2.8616 -1.5599 0.5389 0.5359 -1.0724 2.4953 3.5732 2.337 3.4 -0.4534 1.8469 4.6985 5.2363 -1.8413 0.6359 0.095 -2.1815 -0.7557 -2.9128 0.142 -2.6345 -3.3572 0.5975 -3.0918 1.7397 -3.8272 2.7061 3.4491 3.0249 1.7548 1.7696 0.3007 2.0352 2.0416 0.0355 0.2744 -2.5443 -0.2316 -2.6504 -3.9883 0.9902 -0.3802 -2.9388 -1.5538 -3.0272 -4.4353 -0.0394 -2.0185 -3.396 1.9962 -4.9095 -3.5244 -3.6183 3.454 2.2511 4.3725 3.6231 1.1159 1.1497 2.1111 2.3917 -0.3309 -0.0131 2.2507 2.2435 -1.0136 0.6451 -1.2173 1.6837 1.5115 -0.1673 -0.5745 -0.6163 0.2357 0.2693 -0.2221 1.5338 0.6966 1.6779 0.245 0.5583 0.7505 0.2774 -0.5024 -1.3151 -1.3 -1.8991 -2.2606 -0.4351 1.0699 0.7663 -1.1473 -1.6536 -0.6086 -0.3833 0.4804 1.2993 0.2973 -1.2407 -0.2688 2.4023 0.7234 1.7204 2.6714 0.241 -0.7653 0.9141 0.5699 -0.4346 1.3233 0.4812 0.0426 -0.5681 -0.3011 -1.6337 -0.968 -2.3264 -2.6497 -3.298 -0.5573 -0.8039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01825D4500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.7376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10708813 3 18338245846876248767 11118852 30 18408326558004980376 11513181 2 17988076686519061983 12422481 6 18192694662951527602 12788726 201 18267315402902614444 13642711 20 16557880395865473946 13947920 75 18263659484328500740 14081887 123 18272651212209182001 16120349 306 18411989030983817105 17977149 70 18051995627417119598 20765182 5 18340482386897919752 21315764 21 17534604195816255159 21315764 371 18344146994887303424 338550 245 18263936449061860662 445580 8 18335149673893474841 602551 16 18343588438759310824 6287921 2 18195812855788230002 7064713 232 18412546474836838808 9543594 6 18194971742620677222 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 9.11 5.36 1.77 3.16 2.96 0.19 0.35 -2.75 -0.61 0.2 0.82 -1.11 -2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 872.727 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.3 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 49 58 42 51 3 90 25 53 34 83 30 98 99 65 107 95 106 56 71 52 73 23 101 17 62 20 29 94 41 60 103 89 55 54 70 86 27 2 35 24 57 22 13 43 50 87 102 45 7 48 5 68 8 26 78 33 69 85 63 79 31 64 61 100 105 66 59 75 21 16 97 15 37 80 72 93 6 9 84 74 82 46 11 32 92 67 18 47 40 104 96 76 44 19 39 81 88 10 77 38 36 12 4 91 28 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.9 20 -0.29 21 -0.29 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 6 0.09 7 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe 23 2 2 0 3 3 0 0 1 1