24868309 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 56 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 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 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 15 48 30 56 30 8 9 10 14 8 11 12 31 9 11 13 32 10 12 13 33 34 35 36 37 38 39 40 41 42 43 44 45 15 16 18 17 46 19 20 19 47 21 22 49 23 50 23 51 24 25 26 27 52 28 53 29 54 29 55 30 1 1 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 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 2.7421 -8.8296 -8.7881 3.9674 5.8641 6.1468 6.1498 4.3402 4.6211 4.6243 6.4619 6.4648 6.7427 2.4891 1.9405 1.6546 0.2581 0.5552 -0.2999 -0.597 -1.6964 -1.9823 -2.5309 -3.9676 -4.7855 -4.535 -6.1706 -5.9201 -6.7378 -8.1819 6.0895 6.58 6.5853 3.9411 3.939 4.4287 4.1931 4.4323 4.1985 6.0537 7.5474 6.0591 7.5505 6.5354 7.8338 2.0203 0.1347 2.1864 -0.1911 -2.1016 -2.5917 -4.3871 -3.9417 -6.7702 -6.3434 -9.8025 -2.5804 0.8388 -1.2686 -0.0291 1.6787 -0.2797 -0.6304 1.4712 -0.4795 -0.8312 1.2072 0.8581 -1.0986 -0.222 -1.4888 0.885 0.7379 -1.6534 -0.5503 1.841 -0.6974 1.6764 0.4096 0.2406 1.2711 -0.9533 1.1076 -1.1168 -0.0864 -0.2574 2.7407 -0.6132 -1.2127 1.8485 2.0962 -1.5322 0.0923 -1.9062 -0.5118 1.8014 1.3646 1.2012 1.0097 -2.1654 -0.9857 1.8958 -2.6481 -3.3709 2.84 -1.6928 2.5623 2.2059 -1.7708 1.9324 -2.0518 0.7131 0.3624 0.4939 -0.3568 0.0075 -0.2301 1.318 -1.1776 -0.2031 1.3478 -1.155 1.1029 -1.3799 0.1614 0.0331 0.2095 -0.1234 -0.1052 0.2302 0.0743 -0.2612 0.0924 -0.2405 -0.0642 -0.0432 0.4205 -0.4886 0.4389 -0.4701 -0.0064 0.0126 -0.3792 2.2677 -1.9975 -1.1547 0.6068 1.5763 2.1827 -1.0851 -2.1162 1.9297 1.1038 -2.3394 -1.4215 0.3111 0.1468 -0.2645 0.3683 0.472 -0.4072 0.2645 -0.3972 0.8053 -0.8887 0.814 -0.8279 0.5031 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B75D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.1001 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 68.379 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967534592307191705 10050765 1 18121216472548646845 10299344 5 18411983559633246973 10319688 140 17559403456832026526 10906281 52 18261127260934595522 11135926 11 18335409159055095527 11181472 205 15266519331002885331 11315181 36 18059859472571502961 11524674 6 16128373792377727615 11719270 70 18334855004756664442 11963148 33 18334006215945315234 12166972 35 17748829613914953812 12236239 1 18202002126936372109 12516196 113 18273495671773384905 12838862 33 18337374007934568919 13533116 47 17385998426349001850 13692114 37 18408880755011089146 13914758 101 10809338932625508783 14251764 18 18408322194671551017 14251764 46 18410856563934756874 14394314 77 18340774737560739705 1454969 45 18409448090098803631 14849402 71 18270682094580440489 14856354 85 16702024201772126437 14933364 13 17988926669326096065 15183329 4 18334860511099325489 15301273 46 16200434663364970401 15419008 47 16774075159737696249 15439362 3 17972884940501056917 15461852 350 16773788196599888933 15840311 113 18334860545195729572 15849732 13 18060138752208034789 15927050 60 17693937805895124556 16087824 20 18338234848916482933 18365409 1 18270681012396355887 18608769 82 18409728495866300779 20771845 171 17023194782419816174 21130935 74 18342456981112202403 21267235 1 18411140216470494676 21344244 181 17560531633588247222 21792934 111 18337380578749774560 22149856 69 18341622460418483001 22224240 67 18407757045331091875 22311459 1 18335139799658224437 22956985 138 17463395128725065218 23516275 137 17844553057670066983 23522609 53 18191896490071044732 23559900 14 18337667650358950721 23569917 315 18411987931473384082 23569943 247 17769108847453886030 24771293 8 18128239281270941656 255183 451 18124883348708719454 3178227 256 18334586767290607825 335352 9 18335425669077562734 34797466 226 16917352558565712624 4073 2 18187088394615810987 4325135 7 18408886230813874543 4340502 62 16443062794607071138 5104073 3 18117559530960258825 5486654 2 18409733971163515574 5758199 1 18410294713962624459 9831232 110 18057330474899186630 9962374 69 18337387275542454199 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.78 24.74 1.8 0.98 33.42 0.09 0.01 -0.01 0.2 -0.72 0.01 -1.64 0.01 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1366.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.53 14 -0.14 15 0.08 16 -0.15 18 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.09 3 -0.57 30 0.63 4 0.14 46 0.15 47 0.15 48 0.45 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 30 anion 6 14 15 16 17 18 19 rings 6 17 19 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 4 5 6 8 9 11 rings 6 4 5 7 8 10 12 rings 6 4 6 7 9 10 13 rings 6 5 6 7 11 12 13 rings 30 0 0 0 0 0 0 0 1 3