69889658 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 15 8 8 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 5 6 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21 23 4 5 6 7 16 17 15 32 18 37 38 17 19 20 14 30 31 20 21 19 23 22 23 22 35 36 15 16 24 17 25 18 26 27 28 29 21 33 22 34 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 14 9 15 16 24 3 1 15 3 14 17 25 3 1 16 2 14 18 26 1 1 17 2 8 15 27 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 -4.3298 -1.0243 0.7337 -3.4313 -3.4271 -5.5179 -4.787 1.1147 -2.3688 1.7579 3.2856 5.0976 4.6993 -1.5426 -0.2224 -2.1463 0.1938 -2.9593 2.4803 0.728 2.8594 4.2251 4.5812 -1.3353 -0.3448 -2.7574 0.7411 -2.34 -3.8147 -1.8842 -3.2286 0.8372 -0.3104 5.3083 5.6963 4.0503 -3.7364 -6.2586 -1.7329 0.7294 3.0996 -0.5548 -2.264 -0.9174 -2.7895 0.0847 3.2145 -1.9365 1.1221 -0.4228 -2.6593 2.6477 2.0815 1.4587 1.2172 0.4819 0.1037 -1.1615 -1.1585 -1.4069 0.763 3.4484 1.4899 1.7971 1.7806 0.0411 0.9876 3.9997 3.5869 3.6191 -1.4487 1.5276 -2.8152 -3.3954 -3.0392 -1.4184 0.0537 1.2552 -0.7646 0.708 -1.1785 -0.6802 1.0164 0.2693 -1.09 -0.417 0.6027 0.0678 -0.6841 -0.0359 -0.529 0.7119 0.6583 -0.1326 0.2653 -0.1478 -0.1632 -0.2574 0.4716 0.6873 -1.4438 1.5569 1.4239 -0.9199 -0.5896 -1.5222 -0.6895 0.0507 -0.2388 0.7238 -0.7446 -0.9277 -1.6938 -1.0834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042A6E7A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.5624 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.914 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11552529 35 18060416880925108635 11806522 49 18411982493954070912 12403259 226 18339922598525828784 12623949 98 17846233154138406182 12916754 54 18270685264381420200 13544653 18 18272091625605082435 14790565 3 17257932022813360288 15196674 1 18342458118871892498 15352361 1 18410856594506267987 17349148 13 17603310336520609834 17357779 13 18338502119401461597 17492 89 18339643326604187866 19141452 34 18340495456858318201 19591789 44 18341895143681794126 200 152 17558253342226095776 20261772 1 17917990615550290319 221490 88 18342459188909664210 22393880 68 18191584151590421110 23402539 116 18259982669314146122 23557571 272 18340207379920644501 23559900 14 18339916013855875296 2871803 45 18408880720233865467 350125 39 18271804666456444112 46194498 28 17751065024470443605 5104073 3 18201154339648397346 5283173 99 18115576059666481133 9709674 26 18054509106096287686 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.08 10.56 3.49 0.94 0.03 0.88 -0.01 -8.31 0.22 2.29 0.86 0.51 0.06 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 868.123 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 76 62 48 9 64 6 16 67 43 17 41 72 75 34 60 74 30 29 33 25 47 80 58 68 8 44 81 79 15 65 46 21 27 55 7 50 32 45 31 70 56 13 26 59 53 37 73 28 3 24 77 4 2 36 78 71 49 52 20 63 18 66 14 40 10 51 23 19 22 54 57 5 35 61 42 69 39 38 12 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.51 10 -0.57 11 -0.57 12 -0.62 13 -0.9 14 0.27 15 0.28 16 0.28 17 0.54 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.47 3 -0.68 30 0.36 31 0.36 32 0.4 33 0.15 34 0.15 35 0.4 36 0.4 37 0.5 38 0.5 4 -0.55 5 -0.77 6 -0.77 7 -0.7 8 0.05 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 13 cation 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 3 11 12 23 cation 3 8 10 20 cation 3 8 11 19 cation 4 1 5 6 7 anion 5 2 14 15 16 17 rings 5 8 10 19 20 21 rings 6 11 12 19 21 22 23 rings 23 4 2 2 0 0 0 0 1 3