53477503 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 25 25 26 26 26 5 6 16 52 17 53 16 6 7 27 8 28 9 29 30 10 31 11 32 13 33 12 34 14 35 36 15 37 16 38 39 18 40 19 20 41 22 44 21 42 43 23 45 24 46 23 47 48 25 49 26 50 51 54 55 56 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 1 7 6 27 2 1 6 1 8 5 28 2 1 17 3 20 19 41 2 1 8 6 31 10 33 13 2 1 9 7 32 11 12 34 1 1 13 10 37 15 40 18 2 1 18 15 44 22 23 47 1 1 20 17 45 23 48 22 2 1 21 19 46 24 25 49 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 5.6165 2.101 -5.3826 3.6931 5.1053 4.2282 5.6464 3.1525 4.6456 1.9323 4.3787 5.0442 0.9089 4.0389 -0.309 3.2801 -5.0931 -1.3294 -6.4014 -4.4396 -6.8043 -2.5721 -3.1823 -6.4104 -5.5185 -6.3289 5.0244 3.9593 6.5302 6.0356 3.3962 4.1126 1.6878 3.6463 5.77 5.607 1.1631 4.5517 3.3237 -0.5486 -4.3921 -6.318 -7.2198 -1.0489 -5.0404 -7.4443 -3.1989 -2.5978 -6.7582 -4.7887 -4.9301 1.6207 -5.7575 -7.0213 -5.6612 -6.9137 2.0147 -1.5279 -1.4467 -0.6125 0.7362 1.7647 -0.4081 2.3838 -1.4929 1.8612 -2.5278 -2.7409 2.5088 -2.8426 1.9791 -1.5519 -0.6542 2.6325 -0.3815 0.6136 -1.528 2.193 0.9627 -1.6611 -0.6816 0.4075 0.5464 1.6164 -0.8117 -0.0559 3.3449 -1.4172 0.9027 -3.265 -1.9629 -3.6807 3.4679 -3.0741 -3.6572 1.0205 -1.225 0.5381 -0.2056 3.5913 1.2628 -2.2917 2.8306 0.3008 -2.519 -0.2303 -1.2247 -0.6836 -2.2891 -0.0192 1.0946 0.9935 1.1324 -0.9884 -2.176 -2.325 0.7343 1.387 1.5041 0.591 1.8188 0.3913 1.0086 -0.321 -0.3989 -1.464 -0.5935 -1.6571 -1.0242 -1.3861 -0.269 -1.5023 0.6132 -1.6427 -1.1881 1.888 2.5908 3.2769 -0.3262 2.4281 0.998 2.4699 0.1433 2.763 0.8426 1.3274 -0.5706 -0.2675 -0.8448 -2.4047 -1.2973 -0.1429 -0.403 0.3211 -0.9798 -1.8208 -2.1362 0.1796 -2.2651 -0.5573 2.4572 1.9105 3.34 -1.1234 -1.8675 4.0107 3.8066 2.5609 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0330007F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.9318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10669705 251 18188775088629527507 12778500 126 13686300163154127116 13751561 76 18334580165467457514 14211702 104 18260264140344412617 15328684 2 16702021993784389987 16112460 7 18131356327794494727 19377110 9 17489869345258505441 21197605 99 18268975631517425606 21585482 310 18261108561021586910 2260408 40 17489308559900035660 23424784 1240 18339919325328180662 25122255 55 17749106708230406153 404807 78 17968106352093384730 50009960 94 17681518525896315762 7918774 8 17968103031867198553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.59 20.83 3.65 2.79 21.21 0.38 -0.88 -12.78 -8.97 -3.62 0.53 2.82 -0.82 3.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 998.542 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.5 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 1 35 56 46 24 36 57 63 67 88 87 60 6 28 62 55 78 12 81 53 75 45 54 86 80 79 41 22 39 50 17 38 9 69 58 14 23 85 68 90 19 4 47 21 18 72 43 70 48 82 44 74 3 7 30 16 40 42 65 26 25 31 33 83 76 59 2 37 61 91 11 51 89 20 34 77 64 71 84 13 49 32 5 52 29 15 8 73 10 27 66 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.3 10 -0.15 11 -0.29 12 0.14 13 -0.15 14 0.06 15 -0.15 16 0.66 17 0.42 18 -0.15 19 0.14 2 -0.65 20 -0.29 21 -0.29 22 -0.15 23 -0.15 24 -0.29 25 0.14 27 0.1 28 0.1 3 -0.68 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.05 52 0.5 53 0.4 6 0.09 7 0.23 8 -0.19 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 3 2 4 16 anion 26 3 3 0 6 6 0 0 1 1