20556639 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 16 8 8 7 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 2 2 3 4 4 5 5 5 7 7 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 18 18 18 19 19 20 21 22 22 23 23 24 25 25 25 6 7 16 17 17 6 8 6 10 11 8 14 15 12 13 17 12 26 13 27 28 29 19 30 20 31 21 22 21 23 25 20 32 33 34 24 35 24 36 37 38 39 40 1 1 1 1 2 2 1 1 2 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 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 4.0841 -3.1481 -3.1189 3.7816 1.697 3.1329 5.5089 5.1456 -1.0777 0.9207 1.0859 -0.4665 -0.3015 6.8514 6.1641 -4.5436 -2.5241 -6.6717 7.8396 7.5026 -5.2789 -5.2014 -7.3295 -6.5943 -7.4584 1.3748 1.6279 -1.044 -0.7634 7.1219 5.9121 8.8849 8.2848 -4.7603 -4.634 -8.4141 -7.1062 -7.604 -6.9464 -8.44 1.5417 -0.574 1.6023 -0.9777 0.2519 0.1368 0.6039 -0.7258 0.4755 -0.8805 1.4963 -0.7688 1.6081 1.0153 -1.6755 -0.5331 0.5928 -0.0341 0.0557 -1.2728 -0.0738 -0.9525 -0.4533 -0.9126 0.4541 -1.8599 2.4108 -1.666 2.5833 2.0508 -2.7159 0.3532 -2.0052 0.2524 -1.3118 -0.4256 -1.2389 1.5366 0.2297 -0.0296 0.2647 -0.0128 0.8239 -0.1976 0.1433 0.0476 0.013 -0.2206 0.3267 0.3897 -0.0113 0.4814 0.0805 0.0215 -0.4536 0.0509 0.4221 -0.9783 -0.2118 -0.4465 -1.0419 1.2073 0.1782 1.2708 -2.1473 0.5197 -0.2319 0.688 -0.051 0.204 -0.638 -0.2095 -0.626 -1.9401 2.0614 0.2406 2.1714 -2.0762 -3.0892 -2.1936 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0139AB5F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.0382 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18049161072927712450 10066227 49 18261673663023370250 10299344 5 17132116844323929006 10391435 84 18338513148803858778 106641 1 12031780383601702671 11135926 11 18411982443137584959 11181472 205 15647327478006109892 11315181 36 18333736823385671929 11524674 6 14692568836369761317 11719270 70 18261106366430975394 12091667 2 17917996075334178297 12166972 35 18187088377309470956 12236239 1 17918277545140358273 12516196 113 17561082505940046608 12838862 33 18338219536471037314 13533116 47 17632300047688754178 13668630 136 18186524310331703955 13685833 64 18412831283119367890 13885169 127 18411983520884135025 13914758 101 16225762995536166604 13964095 4 17458341936238244669 14123256 10 18410012139020468642 14170010 4 18413107290945952920 14251764 18 17847064385055000480 14251764 46 16128658557251822158 14856354 85 15841553007265356653 15131766 46 16663476552595030772 15183329 4 18273210893739924831 15198563 99 18114461145996319356 15419008 47 17967244308374377773 15419008 91 17896022386186496805 15510794 2 18260831518799493483 15716309 27 17775568632499653243 15849732 13 18113901576112840406 18006028 8 18060419114128988376 18681886 176 18410005576764231865 20238998 120 18040714775038776668 2026 5 17487069860760919958 20281389 69 9511462212668937410 21095086 128 16056883524928140084 21150785 3 16660366991302277990 21236236 1 18341898450759197937 21267235 1 18411707581998410488 21315759 40 16845856797256543355 21521721 280 18059858402412496378 21792961 116 18113616768847824843 22224240 67 16343982511920078622 23035841 295 17561083613841057543 232437 2 18272370893860477535 23522609 53 17344654696778756809 23559900 14 18340763866312224121 23576562 1 15720258229641293862 249057 25 17059787700984337888 3004659 81 17967813864229449464 3009799 131 17967531276808677884 335352 9 18411701018935155838 4073 2 18187932849858503986 4325135 7 17917711305373772668 4339292 15 13110667373482900781 5219985 9 17489587861407446192 59682541 35 12535338009252508054 5969126 39 18272367547385083001 59755656 215 18113615668561178818 6081469 158 17894348844538604870 6691757 9 15769782373632023311 9953998 17 10879990294758064597 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.62 25.21 1.48 1.08 1.4 0.18 0.3 -5.34 5.82 -1.39 -0.11 2.48 0 1.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1104.047 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 27 9 48 35 50 3 42 37 14 41 8 21 52 2 44 4 15 26 46 20 47 7 25 18 39 29 40 28 43 51 23 6 22 12 13 36 5 34 24 17 30 45 11 31 16 32 19 49 38 10 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.63 18 -0.14 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.05 6 0.33 7 0.04 8 0.23 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 16 18 21 22 23 24 rings 6 5 9 10 11 12 13 rings 6 7 8 14 15 19 20 rings 25 0 0 0 0 0 0 0 1 1