5706819 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 7 7 7 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 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 13 14 14 14 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 11 10 15 4 15 35 17 36 6 7 13 14 10 24 25 11 26 27 9 10 11 12 16 28 15 17 29 30 31 32 33 34 18 19 20 21 37 22 38 39 40 41 23 42 23 43 44 2 1 2 1 1 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 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 9 8 12 16 28 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 -1.0205 -0.9393 0.9617 2.0961 -3.7543 -2.9314 -2.9679 -0.8375 0.6142 -1.4882 -1.5657 1.0966 -4.0649 -5.0914 0.2526 1.5175 2.1937 2.6446 1.2089 3.4024 3.471 2.0354 3.1664 -3.4215 -2.9304 -2.8759 -3.4867 0.6275 -4.6552 -3.1583 -4.6435 -5.6735 -4.9316 -5.7016 0.6318 2.8864 2.8809 0.3517 3.1665 3.8284 4.1685 4.3478 1.8014 3.8097 -2.1493 1.9777 3.4394 3.3709 -0.3077 0.6159 -1.6024 -0.1198 0.0489 0.7902 -1.3435 1.4057 0.3867 -0.6416 2.2853 -1.0351 2.161 -1.4434 -1.61 1.8239 -2.4356 -2.6023 -3.015 1.5983 0.2258 -2.1811 -2.2315 -0.0278 -0.2674 0.6631 1.3041 0.2663 -1.1459 -1.3037 4.2737 3.9855 -1.0276 -1.3013 1.1467 2.7266 1.3699 -2.7619 -3.0504 -3.7879 1.4892 -0.9532 -0.8183 -0.1139 -0.0018 -0.9184 0.2297 0.2625 0.697 -0.4996 0.7351 0.3306 1.3405 -0.6874 -0.5527 0.1204 0.5484 0.8272 -1.1089 1.3419 0.2998 -1.6362 -0.9318 -0.964 -1.9456 -0.6978 0.9634 1.7936 1.9924 1.8882 1.1819 -0.8819 -1.6471 -0.0627 -1.2851 -0.2507 1.8009 -1.6991 2.1665 1.7937 0.7065 0.8514 -2.5975 -1.3423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057144300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6542 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18261965123471398808 1100329 8 17979919311200471401 11680986 33 18335425715826382691 116883 192 18268146461588403485 12363563 72 18266181634325729951 12422481 6 18196624407687123016 12553582 1 18192436277201976523 12633257 1 17823961519461922088 12788726 201 17902526895534715394 12839892 36 17980186814347420162 13140716 1 17975127957063845353 133893 2 18195836100077045313 13533116 47 18201999958927505443 13681431 1 18270699596560712214 14790565 3 17330561943214357836 15475509 8 17839752461264070221 15848702 151 18271522010068431655 16945 1 18115580598940360985 17357779 13 18197486325301684727 17492 89 18341332297040138311 17818456 19 17487914310800757465 1813 80 18197792011267706999 19591789 44 16683729087777999521 20510252 161 17903928751305899186 20645477 70 18338503214786966143 20691752 17 17676205745586846073 20905425 154 18335977585038506212 21304303 282 16674405268118945340 22182313 1 18187350005342215301 2334 1 18335132042852751557 23402539 116 18195240014456684206 23419403 2 18116971352584984820 23557571 272 17767122008688359974 23559900 14 18410288150798811467 2748010 2 18190163616621299781 352729 6 17615411788992055043 5845 1 8205047686676280914 6138700 20 18338244847219747548 7364860 26 18341050808428633808 81228 2 17836663932653274010 84936 31 18060136565668643734 90525 40 17759804045165595588 9709674 26 18335699503075650283 9981440 41 17981040035745036849 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 6.96 3.9 1.3 6.19 1.78 -0.02 -3.07 -0.46 -4.52 0.86 -0.1 -0.28 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 999.635 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 0.03 11 0.49 12 -0.12 15 0.49 16 -0.14 17 -0.04 18 -0.15 19 -0.15 2 -0.62 20 0.14 21 -0.15 22 -0.15 23 -0.15 3 -0.45 35 0.4 36 0.4 37 0.15 38 0.15 4 -0.5 42 0.15 43 0.15 44 0.15 6 0.14 7 0.06 8 -0.12 9 0.42 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 9 1 1 acceptor 1 3 donor 1 4 donor 3 2 3 15 cation 3 5 13 14 hydrophobe 5 3 4 12 15 17 rings 6 16 18 19 21 22 23 rings 6 2 8 9 10 12 15 rings 6 5 6 7 8 10 11 rings 23 1 0 1 0 0 0 0 1 34