2865685 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 8 7 7 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 2 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 25 12 25 3 4 8 6 5 7 26 6 27 28 9 10 11 12 13 14 15 16 29 17 30 18 20 31 22 32 23 33 19 34 19 35 21 36 37 21 38 39 24 40 24 41 42 43 44 45 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 4 2 5 7 26 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 45 0.7711 0.521 -0.6697 0.4229 -1.0897 -1.5829 1.03 1.6869 -2.9939 2.344 0.2811 1.8252 2.8134 -3.9068 -3.4347 2.911 0.8483 3.0188 2.1633 4.0067 4.1094 -5.2603 -4.7883 -5.701 0.6741 0.8652 -1.4753 -1.3989 2.9367 -0.7303 2.7654 -3.6115 -2.7444 3.9332 0.2697 3.1058 2.6052 4.8537 5.0379 -5.9718 -5.1318 -6.7548 0.7286 -0.29 1.4717 -2.348 -0.4763 -0.9444 0.8697 1.0741 -0.0926 1.8746 -1.1645 -0.229 2.2952 2.3886 -2.1089 -0.9557 0.7286 -1.3168 3.2333 3.3267 -2.8023 3.7489 -1.6492 -2.5725 0.5982 -1.4472 -0.4896 -1.541 0.9383 2.0498 0.8961 1.9257 2.0656 -0.2723 1.5858 -2.0761 3.5658 3.7217 -3.5239 4.4784 -1.4764 -3.1138 1.3423 -2.294 -0.5914 -0.4754 -1.7417 -1.8023 -1.3246 0.7622 0.2925 1.3288 1.4488 0.6379 0.4049 0.5528 0.3138 0.6023 -0.652 -0.4941 1.3849 0.7561 -0.4398 -0.2603 -1.5147 -0.6961 -1.3187 1.1829 0.1425 0.4452 -0.7509 -0.3083 -2.4961 2.3301 1.1499 2.4872 1.4329 -0.8747 2.2285 1.3525 -0.7979 -0.1051 -2.3447 -1.5039 -1.9911 1.8405 -0.0134 0.7913 -1.3378 -0.5502 -2.2524 -2.9714 -3.1985 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002BBA1500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.3334 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.461 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18190745219717440076 11477941 20 17616293237263304070 11578080 2 16806143494065894404 11582403 64 15478984795603716856 11963148 33 17834949055730182695 12173636 292 17109317646336452492 12403259 226 17838895941632718770 12422481 6 18049686794627248536 12788726 201 17681276555717336066 13009979 54 18272942583265212537 13149001 5 17822874046569630003 133893 2 18191615066401177104 13681431 1 18336842921731781952 13899415 180 18188759561841989607 14181834 199 18411991268566975265 14556957 393 17681022629077632950 14840074 17 18118660327701407464 14863182 85 17346884446282694983 15163728 17 17462588404262911637 15439362 3 18334579095888822677 15463212 79 17546442744433734925 167882 2 18263087763587831700 17357779 13 18124295134775642988 17492 54 18191894347429951268 17818456 19 17987244326726836953 1813 80 18337393721069780987 21033648 144 17245816423109805301 21304303 282 16528590256520408484 21421861 104 18128279851251990297 21860390 5 18187362181147134132 23366157 5 18260831539588235331 23419403 2 17984393301322861784 23559900 14 18342728620808665859 25147074 1 18130238111910718545 3380486 145 17905623102861020800 4017518 198 18054237789915198796 4280585 95 18336259029607762538 4409770 3 17326046257073268940 46194498 28 18261382369813789261 474 4 17970060252658797937 5081480 168 18260827068933651253 57527293 21 18123186802044709866 6443956 14 18271805683514516881 7495541 125 17967544475607364251 81228 2 17835262050747906530 9841814 1 18040705953048330072 9981440 41 17832141997689431961 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.66 8.9 4.24 1.57 13.42 3.04 0.55 -4.01 -0.61 -6.05 1.98 -0.65 -0.05 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100.054 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 9 10 5 7 8 2 4 12 14 13 11 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 29 0.15 3 -0.49 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.51 40 0.15 41 0.15 42 0.15 5 0.06 6 0.3 7 -0.14 8 0.1 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 5 2 3 4 5 6 rings 6 7 10 11 16 17 19 rings 6 8 12 13 18 20 21 rings 6 9 14 15 22 23 24 rings 25 1 0 1 0 0 0 0 1 1