5283202 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 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 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 23 23 23 4 5 12 47 12 5 6 24 7 25 8 26 27 9 28 29 10 30 31 11 32 12 33 34 13 35 14 36 37 19 38 16 17 39 40 18 41 42 21 43 44 23 45 46 20 48 22 49 50 22 51 55 52 53 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 5 6 24 3 1 5 1 4 7 25 3 1 9 7 32 11 13 35 1 1 14 13 38 19 20 48 1 1 21 17 51 22 20 55 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 -2.2942 4.0315 3.0361 -0.9184 -2.018 -0.2841 -2.3124 0.8324 -3.6235 1.967 -3.7667 3.0389 -2.7028 -2.9139 1.8392 1.6238 1.074 2.3788 -2.0635 -0.7771 1.2681 0.4426 2.1419 -0.2888 -2.2634 0.1277 -1.0338 -1.4795 -2.3263 1.2318 0.4106 -4.4966 2.4292 1.5866 -4.7677 -1.7127 -2.7096 -3.8076 2.9108 1.5115 1.9594 0.5519 1.4316 0.0158 2.0558 3.4531 4.7273 -2.3312 -0.9175 -0.5877 2.136 1.079 2.6911 2.4816 0.6561 -3.2221 -1.1479 -0.9021 -2.8579 -1.8401 -3.4055 -0.9179 -2.5192 -0.1913 -2.2736 0.993 -1.3773 1.8144 2.0674 1.7905 2.1447 2.7116 1.1829 1.6587 0.896 2.3465 1.5372 1.5118 -2.8907 -1.4361 -4.3955 -3.5605 -0.2152 -1.4805 -2.9915 -1.5606 -0.6643 -3.2265 -1.7813 1.4224 1.4203 2.7985 2.6125 1.8273 0.7576 3.1725 2.1079 3.7408 2.7449 0.1531 1.2312 -0.561 1.8926 -0.0566 0.5991 2.7583 1.4383 0.8132 2.5257 1.3334 0.7285 0.0814 -1.945 0.5578 0.4667 -0.6631 1.6114 -1.2361 1.4985 -0.2401 0.8827 -0.8179 0.2036 -1.2624 0.4431 1.918 -0.5126 2.8357 -2.2182 -2.0411 -1.9557 -2.6363 4.3012 1.436 -0.5063 -0.4324 -1.4495 1.7232 2.5544 -2.1419 -1.5442 1.9398 0.0388 0.6606 0.8685 0.4228 0.6929 -1.5552 0.2103 0.2825 2.1009 2.1481 -0.3792 -0.2435 2.6428 2.6231 -0.2844 -3.2478 -2.5695 -1.0084 -2.4636 4.5527 4.9399 4.5355 -3.6824 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00509D8200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.1941 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13615921 28 17488487224608657288 144659 39 17822555124411413640 19777482 4 16956991159495593873 20600515 1 18053129262290763926 35225 105 17626663061314270829 3524813 1 18263938635089756267 5282274 181 18336840765536704791 5283178 26 18337954480547475289 58250162 1 17042349682837983661 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.72 5.72 4.45 3.5 0.87 2.88 2.37 -0.49 2.13 -0.04 -0.67 -2.23 -2.7 2.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 869.569 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 278.5 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 8 91 71 27 68 23 58 19 36 76 65 73 12 98 62 15 46 103 80 51 69 48 2 100 7 63 74 77 56 75 18 83 47 5 33 79 82 84 94 37 49 72 32 70 85 21 88 97 31 78 45 90 64 10 30 104 26 81 101 66 3 55 41 17 40 59 11 67 20 92 14 39 42 95 52 93 99 61 16 87 35 86 96 43 50 89 29 34 38 24 102 22 60 6 13 54 57 9 53 25 4 44 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.3 10 0.06 11 -0.29 12 0.66 13 0.28 14 -0.29 17 0.14 19 -0.29 2 -0.65 20 0.28 21 -0.29 22 -0.29 24 0.1 25 0.1 3 -0.57 32 0.15 35 0.15 38 0.15 4 -0.05 47 0.5 48 0.15 5 -0.05 51 0.15 55 0.15 6 0.09 7 0.23 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 3 2 3 12 anion 5 15 16 17 18 21 hydrophobe 23 2 0 2 3 3 0 0 1 1