70631196 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 8 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 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 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 24 9 11 19 25 25 26 48 26 7 8 27 28 9 29 30 10 31 32 33 34 35 36 37 12 13 15 38 16 39 15 16 17 40 41 18 42 25 43 21 22 23 24 26 23 44 24 45 46 47 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 17 14 42 18 25 43 3 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 5.6677 -3.0165 -2.5243 -8.9569 -9.2165 9.0668 8.0067 10.4761 6.6019 11.5357 4.3416 3.3678 3.966 1.6428 2.0185 2.6166 0.2358 -0.7956 -4.3722 -7.0789 -5.0861 -5.0117 -6.4394 -6.3649 -2.1909 -8.4903 8.9009 8.9708 8.0806 8.1831 10.587 10.6407 6.5375 6.427 12.5355 11.4189 11.473 3.6556 4.6673 1.2973 2.3417 0.03 -0.6564 -4.5933 -4.4603 -6.9778 -6.8231 -9.9093 0.8967 0.782 -1.0449 -1.2648 0.0458 -0.6792 0.3841 -0.1312 -0.141 -1.1767 0.5918 1.5614 -0.6878 -0.0286 1.2511 -0.998 -0.3524 0.3293 0.4876 -0.0998 1.0613 -0.3799 0.7676 -0.6737 -0.0957 -0.4049 -1.5457 -1.0303 0.7313 1.2689 0.1988 0.7449 -0.4545 -0.9931 -0.764 -2.0554 -1.5024 2.5608 -1.4892 2.0431 -2.001 -1.2209 1.1876 1.7382 -0.8291 1.2251 -1.3539 -1.4638 -0.2438 -0.5339 0.8431 -0.8084 1.0306 0.0379 -0.241 -0.1849 0.0191 0.1243 -0.077 -0.3171 0.3318 0.2604 -0.1483 0.5006 0.4346 -0.1114 -0.3674 -0.0345 0.6847 -1.253 0.8512 -1.0864 0.1507 0.1384 -0.6137 1.0727 -1.2792 0.3837 -1.2244 0.4531 1.0687 -0.6498 -0.0431 -0.518 1.1675 -0.6317 0.5372 -0.3277 0.8186 1.0569 -0.7589 1.3773 -2.0745 1.6771 -1.7989 -0.683 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435BF1C00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.0471 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18273214205839925647 10674148 151 16630524042032174807 11315181 36 12107787402902436877 11408170 108 17775012229285109102 12089408 11 18060420239832412941 12741549 16 15554447388712045314 14202775 3 18411986866637830566 14251764 18 18335417963114786891 14251764 46 17822010908983563498 14344974 52 14779556716402965244 15247644 1 18408604768422450570 15419008 47 16370718254184120533 15510794 2 16988567901048059470 155225 1 8862937283229424230 15840311 113 16008756844808807390 16120349 18 18040999579374198788 16728433 110 18113898287128325148 21095086 128 18411698789889288119 21150785 3 18131351912572771958 21267235 1 18334013891082689924 21362267 2 14562813326457240518 21362267 20 18408884070636703658 21362267 313 8430057351401539468 21792961 116 17603866676973134008 22224240 67 8934999266175445356 232437 2 18413389831021577950 23581129 1 18409449184756236298 249057 3 17676490570964939238 3092352 35 18342457053683515078 335352 9 18259988185133458782 33684 2 18413108355860069058 3545911 37 17967531289741000553 4325135 7 18412825794346316517 5283156 175 16774082864971898772 57676310 188 18410569574674966167 67123 10 18202282507397938272 8209 1 17822009813297502004 9663363 56 14405185058765441131 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 505.72 38.16 1.16 0.88 42.93 0.11 -0.05 -9.89 -0.61 0.34 -0.03 -1.31 -0.06 -1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1058.179 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.2 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 3 7 16 8 12 9 14 19 10 18 6 11 2 15 13 17 5 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 11 0.08 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.18 18 -0.14 19 0.08 2 -0.23 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.71 26 0.63 3 -0.57 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 5 -0.57 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 26 anion 6 11 12 13 14 15 16 rings 6 19 20 21 22 23 24 rings 26 0 0 0 1 0 1 0 1 1