21953885 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 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 4 9 4 10 6 13 5 17 6 7 8 11 18 12 19 14 20 21 15 22 23 12 24 25 16 26 27 28 29 30 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 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 -1.4742 -1.3022 0.3656 -0.8464 0.6424 1.1747 1.4855 2.5502 -2.783 -1.0389 2.861 3.3932 0.6041 -3.3738 -1.5536 -0.7045 -1.073 1.0868 2.9788 -2.7372 -3.4113 -1.5468 0.0369 3.5175 4.464 1.315 1.024 -4.3832 -3.4164 -2.7491 -2.6268 -1.378 -1.0591 -0.5547 -1.1466 -1.4324 -1.2521 0.6287 0.8249 -0.7035 -0.692 0.0721 -1.4566 0.0712 -1.7377 1.0505 -1.4572 -0.6933 2.2307 -2.2973 2.4626 2.9489 -1.3504 -2.0569 0.6546 -2.5278 -0.9217 0.383 1.0294 -2.0527 -0.6953 2.4582 2.574 -2.6814 -1.5253 -3.1071 2.5124 2.8153 3.145 4.0316 2.6218 2.7208 0.5294 -0.8993 1.4644 -0.6379 -0.3712 0.6674 -1.1775 0.8996 0.26 -2.2315 -0.9453 0.0932 1.486 1.5366 -2.4124 1.7385 -1.4963 -1.9908 1.71 -0.4977 -0.1135 -2.9365 -2.4342 -1.5729 0.275 2.2877 0.5323 1.365 2.3121 1.928 -2.2005 -3.4325 -1.7132 1.775 2.6854 0.9537 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014EFD5D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.8619 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.338 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 15578342928478284938 14617773 55 15936404511933019886 14817 1 11936535386567258237 15501101 241 18196377141592466427 16945 1 17968367949169911990 18721546 61 17055819348760389228 19765921 60 17617065055032772461 20379382 53 17913204553134898705 20600515 1 18118145738172435511 20645476 183 17191545237784211310 21061003 4 18131348652434358938 23352939 185 18044400398338938404 23419403 2 18267571567436582873 23526113 38 18197472100480854254 23557571 272 17968087651235604798 2748010 2 17986927796047304960 5845 1 10923493703853695347 6442390 28 17827638042049300005 81228 2 17968365784975763495 9999458 23 17409383101208815201 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 311.66 4.38 3.02 2.24 0.69 1.71 -0.8 -3.54 0.65 -2.31 0.79 -1.18 1.71 2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 618.808 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 11 31 30 23 27 14 17 19 20 25 7 33 24 8 13 12 10 5 26 3 4 9 22 18 16 21 28 35 36 29 6 32 15 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.56 10 0.28 11 -0.15 12 -0.15 13 0.28 18 0.15 19 0.15 2 -0.56 24 0.15 25 0.15 3 -0.36 4 0.7 5 -0.14 6 0.08 7 -0.15 8 -0.15 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 5 6 7 8 11 12 rings 16 0 0 0 0 0 0 0 1 1