44263687 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 8 8 8 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 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 15 52 21 53 22 54 5 6 10 23 7 12 24 9 16 19 8 13 25 11 15 20 14 18 26 11 27 28 29 30 14 31 32 17 33 34 35 36 17 37 21 38 39 40 41 22 42 43 44 45 46 47 48 49 22 50 51 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 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 1 4 5 6 10 23 3 1 5 4 7 12 24 3 1 6 4 16 9 19 2 1 7 5 8 13 25 3 1 8 7 15 11 20 2 1 9 6 14 18 26 1 1 15 1 17 8 37 2 1 21 2 22 16 50 2 1 22 3 21 18 51 2 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 -4.4187 4.5827 5.4202 -0.0513 -0.9888 1.4699 -2.4739 -2.999 1.6764 -0.5374 -1.9546 -0.7069 -3.494 0.7656 -3.4399 2.3975 -3.9873 3.1452 1.8766 -4.218 3.8735 4.0621 -0.1702 -0.7433 -2.5471 1.3995 0.0956 -0.4857 -2.2715 -1.9063 -1.2878 -1.0002 -3.1046 -4.3444 0.9008 1.0379 -2.5966 2.0958 2.2974 -5.0813 -3.6121 3.2508 3.4831 1.2952 2.9256 1.73 -5.0652 -3.9512 -4.5708 4.318 3.8914 -4.6914 4.4638 5.5284 -0.6852 -2.0861 0.6249 -0.5169 0.7174 -0.0979 0.2768 -0.8232 0.9617 -1.383 -1.9003 1.7733 1.4107 2.1785 -0.0103 -1.3043 1.3092 1.3877 0.4491 -1.55 -0.9215 0.1893 -1.1315 1.2131 -0.0902 0.4991 -2.2677 -0.836 -2.4778 -2.6181 2.6827 1.409 2.4024 1.2496 2.8693 2.7397 0.1858 -1.7875 -2.0772 1.3557 2.1498 2.0922 1.9452 1.323 0.7523 -0.3192 -0.8785 -1.9944 -2.362 -0.6288 -0.2126 -0.084 -2.7695 1.32 -1.9005 -0.2407 -0.7985 0.7355 0.8836 0.6644 1.0626 0.109 -0.4551 -0.4449 -0.2165 -0.2061 0.8782 -0.2734 -1.1259 0.3481 -0.5685 -0.5966 2.0645 0.7378 0.1889 -0.8459 1.6405 1.8322 2.0965 -1.4137 -0.5608 -1.3912 -1.0943 0.6143 -0.0229 -1.193 1.1241 1.5531 -1.115 0.6278 -1.7927 -0.5886 1.1213 -0.61 -1.1631 -1.4322 0.2857 2.367 2.1144 2.8329 0.909 1.7036 0.0913 1.1459 -1.8522 -2.6144 0.4409 -1.47 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3690700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.0663 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18272653420175559531 10498660 4 16515952740363825295 10863032 1 18409169934646509448 11578080 2 18057582340118326288 12236239 1 18342742888500008409 12553582 1 18411139147097621072 12788726 201 17773327750472405312 13224815 77 18341610442625020537 14790565 3 18048887294723235633 14993402 34 18410291423648351845 15196674 1 18408609145256790858 15209294 21 11097854068987012159 15238133 3 16952504950032601205 15536298 74 18341051908251712496 15788980 27 17418097611126768924 16752209 62 18264474131627941785 16945 1 18270110365950177313 17349148 13 17989208148344553623 17804303 29 18060140933423582563 18186145 218 17385723590711059785 19862831 5 17603585209990096680 200 152 18342457036513656068 20645477 70 18261117348709583306 20775438 99 16762492032594226607 20871999 31 18335138708831450835 21267235 1 18337968868809580546 221357 26 18333726944823624277 221490 88 18117569641191810954 22393880 68 17821999943605093599 231179 274 16805319998548415804 23402539 116 18412548691266797252 23402655 69 18260552208190692892 23493267 7 18114179726974664075 23559900 14 17917984010122580944 296302 2 15719389538187617432 3286 77 17489574658788286368 335352 9 18265054634854005501 34934 24 18187083936281274416 350125 39 18410582807789769915 4280585 95 17621608207494734550 46194498 28 17458911573081394935 465052 167 18123485018941564051 474 4 17386579105864221036 5104073 3 18409452475059882144 5281201 14 17894355496593431798 633830 44 16950572077394596764 7364860 26 18198904910366774920 74978 22 18338231678011124249 90525 40 18343025497295318135 9981440 41 17182506629445190992 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 435.14 9.33 2.04 1.31 3.47 0.01 -0.17 1.53 2.53 -0.05 0.15 -0.47 -0.08 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 922.385 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 240.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 2 3 6 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 15 0.28 2 -0.68 21 0.28 22 0.28 3 -0.68 52 0.4 53 0.4 54 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 5 7 8 13 15 17 rings 6 4 5 6 9 12 14 rings 6 4 5 7 8 10 11 rings 6 6 9 16 18 21 22 rings 22 9 6 3 0 0 0 0 1 1