17758988 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 57 58 59 60 61 62 63 64 65 66 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 13 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 27 27 28 28 29 29 30 31 32 32 33 34 34 35 35 37 37 37 38 38 38 39 39 39 12 16 26 38 36 39 9 15 40 13 16 41 10 14 9 10 12 11 16 18 19 17 14 22 23 20 21 28 29 24 42 25 43 30 44 31 45 32 46 33 47 26 48 26 49 30 31 37 34 50 35 51 52 53 33 54 55 36 56 36 57 58 59 60 61 62 63 64 65 66 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 2 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 10 12 9 5 11 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 57 58 59 60 61 62 63 64 65 66 -1.9544 1.0706 -5.5492 -3.1065 0.4167 2.8445 1.488 -0.3583 -0.5336 0.9527 -1.8543 -1.4483 3.4228 2.7358 1.6315 1.6225 -1.884 -2.1546 -2.7957 1.7594 2.7176 4.6649 3.314 -3.3962 -4.0373 -4.3375 4.0593 -2.3806 -1.7976 2.9732 3.9314 5.2304 4.5559 -2.7907 -2.2078 -2.7043 5.3571 -6.4643 -2.9929 0.1213 3.3458 -1.4372 -2.5749 0.9334 2.6301 5.1964 2.8001 -3.625 -4.7214 -2.4512 -1.4331 3.0612 4.7711 6.1961 4.9971 -3.1761 -2.1175 5.8991 5.2005 5.984 -6.751 -6.0772 -7.3745 -3.3563 -3.6314 -1.9491 -0.1093 0.4021 -3.865 5.7329 -1.9874 1.4082 0.9231 -0.1265 -1.2982 0.5492 -1.9742 0.4994 1.8114 1.563 -2.4998 0.776 1.8778 -2.8959 -1.688 -2.9079 -2.6034 2.4492 1.9659 -3.5313 -2.3234 -3.2451 -3.5232 2.7135 2.3377 -3.4197 -3.1151 2.8456 2.6045 4.0093 3.6334 4.4692 -4.0702 -3.5256 6.1377 -2.3425 1.5894 -3.1295 -0.9715 -2.8409 -2.2859 2.6404 1.7841 -4.2474 -2.0543 2.3731 1.7051 -3.7324 -3.1882 3.3422 2.9135 4.6561 3.925 -4.5814 -4.8039 -3.2603 -2.4695 -3.8093 -4.1111 7.1687 5.5337 6.1461 2.0501 2.6582 -0.2905 -0.1539 -1.0563 1.5809 -0.8275 0.3058 -0.3484 0.2934 -0.3332 1.1134 0.3737 -0.8156 -0.5975 1.6331 0.7801 0.6697 -1.322 0.7302 -1.4667 0.3711 -2.0237 0.6841 -1.3078 -0.3046 0.3196 1.7803 -0.534 1.1887 -1.0082 -0.8394 -2.0357 1.4666 -0.8478 0.1525 0.8098 -1.3313 -1.5173 -1.9607 2.4456 1.4515 -2.1095 1.4316 -2.5027 1.2993 -2.9644 1.4687 -2.1054 2.81 -1.3385 2.2258 -1.6943 -0.8512 -2.9789 2.2501 -1.8886 0.0069 1.6079 1.1959 -1.2865 -2.3159 -1.165 -1.5796 -2.1709 -1.849 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010EFB0C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 163.2335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18343033177087279011 10190108 129 17980792585494093699 10190206 1 18192731140171926628 102385 1 18411139091489737030 10675989 125 18051699033622666316 10940486 97 18120659033106688764 1100329 8 18123756353114976994 11421498 54 18266175217570353442 11445158 3 17475280861509393688 11578080 2 18187358839752528471 12058002 1 17387151933851883382 12788726 201 18263354965955526072 133893 2 18334016094991730370 13617811 41 18123470746205615444 13911987 19 17757003563464300894 14400156 413 18264753524220540151 14725015 67 18055069020088716072 14955137 171 17691977372209193811 15198563 99 18267311005078299669 15219462 58 18056729179388003576 15439362 3 18122904231867811820 15664445 248 18051697938542954253 18365409 1 17697575729378642861 20600515 1 17839745859852149158 22311459 1 17977946019052700639 23558518 356 18336826394587051979 266924 87 18339645636974066878 283562 15 18267876162312022640 3178227 256 17763193440699704225 3388396 114 18266188403367814014 340366 18 18049728416928310624 4066623 53 18268972260073652359 469060 322 18122924267493966129 57527306 92 17682100412033334088 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 764.18 10.7 8.78 1.87 0.63 5.8 0.27 -5.65 -3.05 -7.25 -1.71 0.34 0.76 -2.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1689.86 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 46 4 70 57 72 24 17 56 15 25 69 16 75 47 11 43 73 5 10 63 54 49 38 36 18 48 39 68 50 60 13 61 31 28 26 35 32 20 51 59 80 14 41 62 34 9 12 66 77 64 19 78 67 45 6 65 27 7 58 53 79 42 76 74 22 52 40 21 37 3 55 33 71 8 30 44 2 29 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 57 1 -0.57 10 0.44 11 0.03 12 0.47 13 0.12 14 0.18 15 0.1 16 0.63 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.14 38 0.28 39 0.28 4 -0.36 40 0.4 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 -0.63 8 0.03 9 0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 6 11 18 19 24 25 26 rings 6 13 14 22 23 32 33 rings 6 15 20 21 27 30 31 rings 6 17 28 29 34 35 36 rings 6 6 7 10 13 14 16 rings 39 0 0 0 1 1 0 0 1 8