60188430 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 9 9 9 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 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 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 37 38 38 39 39 40 40 41 41 42 43 43 43 11 19 17 24 77 12 14 17 13 26 27 16 23 28 11 12 15 44 13 45 46 47 48 49 24 25 50 51 52 53 17 18 20 21 22 54 55 22 29 23 30 31 32 56 57 58 59 60 33 61 62 63 64 65 66 67 68 34 69 35 70 36 71 37 72 38 39 36 73 37 74 75 76 40 78 41 79 42 43 42 80 81 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 15 12 44 2 1 11 4 10 13 45 1 1 14 7 24 25 50 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 6.7752 4.7423 5.0876 -0.9628 -4.0944 -2.7023 -1.9177 2.5981 -2.1401 0.3863 0.3929 -0.4811 1.1658 -2.2663 1.8078 -2.6408 -2.9529 -2.8585 -1.1373 -3.4089 -2.4429 -2.6132 -1.9944 -3.2559 -2.8341 3.013 3.3416 -1.9179 -4.7737 -2.4043 -3.2215 -1.5087 4.3062 -5.3548 -1.9198 -4.5806 -1.4792 4.3172 5.4934 5.5153 6.6915 6.7025 5.5273 -0.0161 0.8103 -0.1562 -0.3143 0.855 0.8956 -1.3514 1.7725 2.4095 2.32 -0.6581 -0.6653 -4.2263 -3.4344 -3.8655 -2.8446 -2.228 3.0892 2.2767 3.0494 4.4181 3.166 -2.2803 -2.4808 -0.8471 -5.397 -2.7439 -2.6355 -1.1599 -6.4123 -1.8875 -5.0336 -1.1059 -3.348 3.3922 5.4995 7.6157 7.6462 -2.1449 -2.7582 -1.1215 1.6351 0.992 1.0134 1.199 2.5012 -1.8355 1.9014 1.6489 0.86 2.731 2.3892 1.8674 -0.7292 0.5306 -1.1061 0.9124 -0.2098 -2.464 0.7541 -2.8918 2.037 3.4598 1.4331 3.7302 -1.9329 -0.3198 -3.3718 1.6094 -4.1841 0.7953 0.5319 -4.6673 1.498 -5.0654 -0.1052 1.105 -0.696 0.514 -0.3863 -1.6593 2.9031 0.6482 0.7645 -0.1096 2.8076 3.7017 2.7672 1.9382 2.7191 0.9353 1.4455 -0.0756 1.693 2.9148 3.2748 4.4235 3.5852 1.7998 0.6221 4.5257 3.592 4.0902 -2.9046 -1.1624 -1.8433 -1.0628 -3.0764 2.3707 -4.5025 0.4443 -5.3695 2.1653 -6.0762 0.8303 -0.3688 1.8049 0.7553 -0.8353 -1.4177 -0.9495 -2.3302 0.7713 -1.2951 -4.7471 -2.0474 0.9711 -1.3618 -1.2289 0.3045 -1.9861 1.0627 -2.8194 -1.8078 -0.7129 -1.3622 0.6055 1.9887 1.609 0.755 2.2618 -0.494 -3.928 -1.8964 1.8848 1.2619 -2.7927 1.9184 1.834 3.1953 -0.7221 1.4513 2.8559 1.6221 3.4908 0.3621 0.3861 2.1151 -0.0155 1.7137 0.6482 -1.1542 -1.415 0.4654 -3.0293 -1.5172 2.1114 0.624 -3.292 -2.9016 -1.4844 -1.5634 2.8165 1.9287 -3.5615 -4.5591 -1.5848 -2.419 -0.9935 2.9183 1.9426 0.5665 1.1203 2.2823 -3.1401 -3.3181 -2.9863 1.4256 2.8227 3.7051 -1.6987 3.0872 2.4509 4.2182 0.2188 -5.4507 -0.1181 2.9464 2.2305 0.3513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396670E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.4936 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17773895111757730995 10928967 22 18040994072898915682 11135926 11 18200590436698253624 11387372 6 18271822181080045170 11578080 2 17831027832524473449 12128747 34 17774736293818742786 12156800 1 15939531407623873281 12608794 3 18335991930113152341 12741549 16 13099799722421696623 1361 87 18342741768125786174 14020679 6 17772774696333999898 14918310 93 14290821319127672784 15274700 34 17416699123317418543 15444296 8 16733281100919722547 17974551 9 17774729756788574722 20764821 26 17977641144761638074 21857420 4 10409087562772306159 22907989 373 12902363842594875611 3383291 50 18114449116135008391 3886686 26 18270135585587481923 5080951 261 18266157578794005178 508706 21 18261940934389881966 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.55 13.27 5.17 4.2 27.33 5.65 1.81 2.31 -4.87 -3.01 0.98 -5.16 -2.88 3.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1797.875 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 78 93 64 33 92 94 95 41 89 77 91 60 11 12 96 24 35 5 51 29 43 48 42 27 21 86 25 65 97 68 8 72 19 4 69 3 17 47 81 66 85 62 73 40 32 28 15 90 79 84 2 83 53 54 57 80 74 14 18 88 56 52 61 70 38 71 16 37 34 58 59 49 45 10 87 44 6 30 31 82 20 36 75 67 39 22 7 50 76 46 63 26 55 23 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings 43 3 3 0 0 0 0 0 1 1