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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 5.8207 -5.5726 0.2216 4.0251 -2.3098 -0.1707 0.139 2.3222 -1.6125 -0.614 0.4585 1.7085 1.4879 0.942 -1.3887 2.8493 -1.612 -0.5274 2.5461 3.1573 -2.4087 -2.5392 2.4143 3.654 4.0547 2.2619 4.0276 -3.7037 -2.0619 3.3902 4.6299 -3.833 -2.1496 4.498 -4.652 -3.01 -4.3051 -4.737 -3.0536 -4.3473 0.2085 1.8064 1.407 -1.9034 -0.7106 1.5888 3.7685 4.6959 4.7161 3.4542 1.6803 2.8962 1.6252 4.7689 3.4141 4.5843 -3.9972 -1.0669 3.2775 5.4875 -4.1817 -1.1433 -5.6615 -2.7419 -5.044 -5.7434 -2.7322 -4.0089 -5.3552 1.4212 1.8729 0.7795 -2.3546 -0.1035 1.6337 -1.0975 1.0085 1.9033 1.6481 0.2486 1.5987 1.7111 1.7538 0.2351 -1.3222 -0.792 1.5354 2.6633 -2.0938 -1.6271 -0.9159 0.2979 1.4134 2.7925 2.2198 3.992 -2.5861 -1.8749 -1.7279 -3.4321 -2.71 3.1049 4.877 4.4333 -2.6999 -4.4042 -4.038 2.9664 2.4247 0.3693 0.9775 2.2401 -1.5325 -0.2688 0.2032 0.3206 -0.6151 0.4848 1.3615 2.2912 2.8728 3.7007 2.7982 1.194 4.3637 -3.2223 -1.9577 -0.7021 -3.7548 2.7605 5.9131 5.123 -2.3991 -5.4416 -0.4639 1.5856 2.2425 -0.3474 0.9824 -1.6997 -1.228 1.239 -0.2896 -0.7166 -0.1296 -1.0156 -1.6666 1.2713 -1.8408 -0.0314 0.1363 -1.1486 -1.373 2.4203 -1.2881 0.1496 -0.2635 -2.2115 2.3051 3.6578 2.5315 -1.0198 -1.043 0.0075 -1.9405 0.5211 0.2064 -0.8311 -0.5067 -0.5298 -0.2616 0.9493 0.6346 1.0061 -0.1223 -1.7823 -2.7549 -2.4781 -2.5238 0.4353 -3.077 3.1895 1.4343 2.2464 3.6799 4.5539 3.8176 1.731 2.5041 3.4761 -1.2253 -1.27 0.8815 -2.6032 0.4635 -0.0388 -0.3026 -0.3449 0.1356 1.2293 0.6806 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017A457E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.5815 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18335151864928351974 11421498 54 17972897022316945452 11578080 2 18412267216411841196 12058002 1 17904157642787184764 12156800 1 18114730539313921690 12160290 23 18189595238298312765 12422481 6 18056747952653079466 12549972 3 18201146676936221192 12788726 201 18042122236042565049 13692114 37 18337380527953393837 14020679 6 18054214436927360833 14856354 85 17468420038581838696 15200665 1 18262809471651249665 15351339 4 17332239797440275091 15448158 91 18202571695736175734 15664445 248 17759819417017163045 15775530 1 18271795843802385860 19301679 30 18190743222843192531 19319366 153 17188705143373737133 21033648 29 18194396693322922513 22223350 30 18338233743611273747 23523788 1 18194669587651315578 23559900 14 18408886234808168223 244849 19 18130497583005138568 25223398 141 18116169783292550253 3383291 50 17975136439729658723 3886686 26 18046325471105531699 469060 322 17625516258091476711 508706 21 18410848829031154837 5265222 85 18046923584208808820 613672 6 18120646092671484591 6371380 46 18051684452134771668 6679774 75 17681828506412532507 9777508 108 18337108969576180005 9981440 41 17126717194476209680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 796.65 10.96 7.42 2.47 0.79 3.33 -1.87 9.19 -1.42 -11.13 -0.96 3.01 -1.07 6.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1751.007 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 441.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 6 4 2 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.11 10 0.36 11 0.06 12 0.06 13 0.44 14 0.57 15 0.14 16 0.57 17 0.57 18 0.69 19 -0.14 2 -0.11 20 0.3 21 -0.14 22 0.12 23 -0.15 24 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.11 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.11 46 0.15 47 0.15 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 8 -0.42 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 20 25 26 27 hydrophobe 5 7 10 11 12 13 rings 5 7 9 10 17 18 rings 5 8 11 12 14 16 rings 6 19 23 24 30 31 34 rings 6 21 28 29 35 36 37 rings 6 22 32 33 38 39 40 rings 40 4 4 0 0 0 0 0 1 4