5381219 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 19 19 20 20 21 21 22 23 14 18 19 20 22 44 18 13 16 17 7 10 12 8 24 25 9 26 27 11 28 29 11 18 30 31 14 21 15 32 33 15 22 19 34 35 20 36 37 38 39 40 41 23 42 23 43 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 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 -0.0485 -4.2482 -1.9449 0.8226 -2.6017 2.4813 3.8073 4.8049 4.8112 2.3069 3.4218 1.3599 -2.2951 0.1273 -0.9898 -2.6883 -3.857 0.9925 -3.0205 -4.1626 1.4537 -0.877 0.3442 4.2572 3.6577 5.8075 4.5397 5.5382 5.1267 3.2413 3.413 -3.117 -2.2119 -3.4721 -1.7531 -3.776 -4.6859 -2.2207 -3.1453 -5.1272 -3.4021 2.3864 0.452 -1.6742 0.6868 2.0158 -3.6701 2.7666 0.3287 -0.1715 -0.6627 0.4515 1.5089 1.1046 2.1235 -1.1212 -0.9438 -0.6572 -1.4874 0.1629 0.8901 1.6009 1.5008 2.2106 -2.4805 -2.8303 -3.327 -1.3371 -1.2385 0.0254 0.9159 2.2937 1.0569 2.8265 2.7062 -1.6522 -0.8006 -0.5644 -0.1884 1.0707 0.1898 2.2359 1.3674 2.5996 2.9702 -2.9161 -4.3748 -4.5608 0.763 -1.2548 0.259 1.0651 0.3403 -0.156 -0.6955 -1.0195 0.0718 0.2384 0.2288 -0.0635 0.9901 0.3902 0.5069 -1.1171 0.8587 0.7223 -1.7714 0.1574 -0.3957 0.1653 -0.2839 0.0445 -1.6167 -1.1396 -1.978 -0.1656 1.0207 -0.5943 1.1579 0.8287 2.0755 -1.3681 -1.5635 1.9367 0.692 -1.6181 -2.8508 0.4988 0.3765 -0.744 -0.5525 -0.0225 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00521C6300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.5818 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.641 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18335996297994841069 105312 117 18334857229691707148 10693767 8 17772464595216262959 10967382 1 18341624680937699634 1100329 8 17114954288395893832 12363563 72 10519699020741710701 12403259 226 17837775886680175538 12730499 353 18335985256013484209 12769317 202 18266449911036563085 12969540 114 18412259528193053980 13140716 1 18412826910911635386 13464514 151 18340770338426706773 13583140 156 17095792313126613056 138480 1 17546169601698547923 14251751 93 18336545044259143594 14713325 29 18189903195489793778 14790565 3 18269008513223269224 16945 1 18341620269900895538 17357779 13 17908410704055648111 18186145 218 18413389830378077692 18219364 16 18411149042913072963 19784866 34 18412262796388859329 21279426 13 18341624689954856942 21524375 3 18334294288281020195 22182313 1 17986116429791374560 22907989 373 17975126853462303383 23419403 2 17610662667548861147 23493267 7 17894916234775741968 23536364 44 17547301008170040398 23559900 14 18272378581709070966 238 59 17902196006995577677 25 1 18339078190189814983 2748010 2 18199195164477892130 335352 9 18340212904023897974 350125 39 18267030642259890123 3524813 1 18334296469955354573 394222 165 17969220040817043538 474 4 18267580217790497193 59755656 215 18410858780834441211 633830 44 18130511842275631396 7226269 152 18343294865181487688 7399639 24 17263558207022626856 81228 2 17757830409288735283 9862522 239 18261663856958008974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.87 8.26 3.72 1.13 1.94 2.61 0.31 -6.48 1.94 -1.18 -0.17 -0.73 -0.46 1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.334 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 5 9 14 10 11 4 1 12 3 13 8 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.23 10 -0.12 11 0.14 12 0.03 13 0.41 14 0.08 15 -0.14 16 0.27 17 0.27 18 0.71 19 0.28 2 -0.56 20 0.28 21 -0.15 22 0.08 23 -0.15 3 -0.53 4 -0.57 42 0.15 43 0.15 44 0.45 5 -0.81 6 -0.17 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 6 1 6 10 12 14 18 rings 6 12 14 15 21 22 23 rings 6 2 5 16 17 19 20 rings 6 6 7 8 9 10 11 rings 23 0 0 0 0 0 0 0 1 3