92921 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 9 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 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 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 10 12 47 13 48 22 27 55 28 8 11 12 18 9 15 29 10 16 30 13 14 13 31 32 17 22 33 20 21 23 17 34 35 19 36 37 25 38 39 40 20 41 42 24 43 44 45 27 26 46 28 49 50 51 28 52 53 54 1 1 1 1 1 2 1 1 2 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 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 12 11 18 2 1 8 7 15 9 29 2 1 9 8 10 16 30 1 1 10 1 9 13 14 1 1 12 2 7 17 22 1 1 13 3 10 11 33 3 1 14 10 20 21 23 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 -1.3824 3.0364 -0.8571 5.2857 5.7031 -6.2749 1.8205 0.9135 -0.4691 -1.2145 1.1168 3.1322 -0.3037 -2.6699 1.7984 -1.2911 3.1658 2.0693 -2.6852 -3.3849 -2.6305 4.3586 -3.4653 -4.539 4.2277 -4.6136 4.3802 -5.2271 0.7347 -0.3372 1.0456 1.6895 -0.2295 1.4849 1.7924 -0.785 -1.3697 2.6372 1.1444 2.6323 -2.6245 -3.2437 -2.2058 -3.6398 -2.0376 -3.1043 3.7916 -0.9952 -5.0024 5.1902 4.1414 -5.1307 3.9436 3.8267 6.1814 0.2796 0.0992 2.7263 -0.2084 2.4152 0.1971 0.1135 -1.0613 -1.0411 0.2959 1.4062 -0.2519 1.5296 0.3345 -2.2936 -2.2715 -1.7665 0.1525 -2.2517 -0.9622 0.4252 0.4336 1.551 -0.9981 -2.5577 1.5224 1.944 0.238 -0.9782 -1.1002 1.4658 2.2914 1.6862 -3.1177 -2.6318 -3.1903 -2.3169 1.0424 0.184 -0.7168 -2.3661 -3.1222 1.3771 0.3558 -0.3707 2.5325 -0.2941 2.581 -1.9352 -2.1761 -3.6332 2.4352 2.3902 2.2807 2.2039 -1.2436 -1.8681 -0.123 0.5365 -0.2007 -1.3981 0.2639 -0.1789 0.49 0.1276 -0.1693 -0.4928 0.4217 0.7523 0.0186 0.0731 -0.3668 1.8001 0.686 0.3427 2.296 0.0451 0.2977 -0.3426 -0.5649 -0.3857 -0.0541 -0.7624 -1.2643 1.575 -1.2633 0.128 1.5015 -0.6302 1.0601 0.3915 -1.0211 2.0884 2.3811 2.1553 1.7741 0.3203 2.6357 2.7225 2.7555 0.5931 -2.3383 -1.0747 -0.633 -0.884 -0.4459 -0.6578 0.8416 -0.9331 0.6193 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00016AF900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.2419 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.005 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17561084738832358770 10498660 4 18409453591429618264 10863032 1 18340776978536051122 10906281 52 18271540736167890833 11578080 2 17169248400519787852 12011746 2 18413386540501557855 12236239 1 17531242885395652482 12403260 363 18198059184008440794 12403814 3 17458061577578517359 12553582 1 18266200403263819336 12788726 201 17346604032315621057 12969540 114 18115012044566029383 13140716 1 18266752452695790824 13224815 77 18201443562223759290 13533116 47 18059853939683265907 14528608 73 18342176682776753916 14790565 3 17979927012467210337 15196674 1 18411421687279046379 15238133 3 15285353985965192511 15375358 24 18408044008932946434 15788980 27 16877663474056899914 16752209 62 18189332368898433529 16945 1 18337406975322811328 17349148 13 18060422383168578723 17980427 23 17387413656817449292 18608769 82 18263364845414444091 200 152 17703785908406560131 20511986 3 18114446959507407390 20645477 70 18201720596420823902 20715895 44 18114175294473650933 20775438 99 17050723469845667847 21033648 29 17168142291890849309 21267235 1 18339653256188521203 21279426 13 18266457612207973447 21859007 373 17387675133941035660 22393880 68 18266731395067120327 23402539 116 18410849958380635294 23559900 14 18340770339107604474 3004659 81 18261110725674794958 3286 77 17346308250628799883 335352 9 18266182720968033406 34797466 226 17918002701667207221 34934 24 18408881871211280146 350125 39 18409451354680058998 3633792 109 18339354168109748301 4340502 62 16370727011279181281 5104073 3 18335427845829566250 5283173 99 18261103020461469597 59755656 215 18337113376471575966 9709674 26 18341058410790182430 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.61 11.5 2.59 1.24 0.84 0.26 0.33 -2.28 -2.86 -1.59 -0.11 0.55 -0.1 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1178.702 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.34 10 0.34 12 0.48 13 0.28 14 0.28 15 0.14 17 -0.28 19 0.14 2 -0.68 20 -0.28 22 0.45 23 -0.29 24 -0.14 25 -0.3 26 -0.14 27 0.34 28 0.54 3 -0.68 4 -0.57 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 55 0.4 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 12 15 17 rings 6 14 20 23 24 26 28 rings 6 7 8 9 10 11 13 rings 6 9 10 14 16 19 20 rings 28 7 6 1 0 0 0 0 1 9