5462507 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 8 8 8 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 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 21 22 23 24 24 24 9 17 15 23 21 42 23 8 13 19 7 9 10 11 8 16 25 12 26 15 27 13 28 29 14 17 14 30 31 32 33 20 18 34 18 35 21 36 37 38 39 22 40 22 41 24 43 44 45 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 6 7 9 10 11 1 1 7 6 16 8 25 2 1 8 5 7 12 26 1 1 9 1 15 6 27 2 1 15 2 18 9 34 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 -1.1221 -3.0521 -1.3343 -4.115 3.3556 0.6581 0.9774 2.401 -0.7994 1.6851 0.7318 2.4765 3.1385 1.594 -1.8423 -0.1035 -0.2655 -1.389 4.7524 1.5039 -0.3687 0.5406 -4.114 -5.3091 1.0142 2.6387 -0.8864 1.5234 1.5431 2.1429 3.5057 3.4227 3.7852 -2.0632 0.1663 -2.1 5.1049 4.9101 5.3943 2.1565 0.4839 -1.8663 -5.0901 -5.5807 -6.1537 0.9702 -0.4395 3.7243 -2.1901 -1.5334 -0.57 -1.668 -1.3571 -0.4595 -0.6293 0.753 0.0342 -0.6093 1.0971 -1.1918 -1.7831 1.5915 -1.5446 -1.5401 2.3981 2.8823 3.2895 -1.0642 -0.1601 -2.6467 -2.1264 -0.8639 -1.5548 0.1995 -0.115 0.4015 0.4138 -0.8907 -2.146 -2.0892 -1.6564 -0.5562 -2.2526 -1.8687 2.7246 4.2968 3.256 0.7558 0.0705 -0.6638 1.4191 0.3667 0.5242 -0.702 0.3231 0.7944 -0.2316 -0.798 1.2996 1.9423 0.1063 -1.5162 1.4407 -0.9191 0.4153 -1.276 0.551 -0.9764 -0.0991 -1.4171 0.0811 -0.9036 -0.2229 -0.2018 0.2705 -1.5459 2.3165 2.5114 2.648 -2.5521 -1.5755 1.1647 2.2812 0.9161 -2.2821 -1.788 -0.4238 -0.9162 0.7261 -2.2224 -1.3099 1.191 -0.7564 0.8314 -0.6806 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005359EB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 82.8104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 47.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18268426837079665341 10863032 1 17824550904912812271 10948715 1 17539695015751054740 11578080 2 17775286019367705240 116883 192 18340492153753796997 12035759 4 18267604535653013700 12293681 4 18260842475113210403 12422481 6 17912658903647622507 12730499 353 17758689128255227987 12788726 201 18261955124629089978 13004483 165 18336813205090736466 13009979 54 18059313027191177499 13134695 92 18335136535456660573 13140716 1 18339657671599310489 13464514 151 18044943621148957013 14181834 199 18127685139677512121 14955137 171 18122618629131163104 15163728 17 16373563918339749004 15238133 3 18187362091580236847 1601671 61 18341333293234271013 16945 1 18046097941233952034 17093844 170 17909262491034309861 17357779 13 18128800985171371271 1813 80 18336533980660999650 18393751 57 18121477293955955954 18981168 100 16880440900969843407 19765921 60 17615133612381558912 20600515 1 18200866378727931914 20626108 58 18200300152046909347 21304253 335 18270956963685757913 22112679 90 18337972094345766360 23402539 116 18337388227806719658 23419403 2 18127097901774209512 23557571 272 18270397179022734011 238 59 17762336220998225791 25 1 17901115435836278053 2748010 2 17112441925537517825 3052486 1 18191587441593346613 34934 24 18267589194161616460 5895379 119 18130521729886634225 6442390 28 17261884243155501272 7471813 234 18408319999336634004 7495541 125 18115035220436769043 81228 2 18265061223328517473 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 465.45 6.56 3.32 1.49 5.51 3.79 -0.21 -4.73 0.56 0.15 0.67 -0.71 -0.06 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1045.603 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 242.4 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 28 1 -0.36 11 -0.14 12 0.14 13 0.27 14 -0.14 15 0.42 16 -0.29 17 0.08 18 -0.29 19 0.27 2 -0.43 20 -0.15 21 0.08 22 -0.15 23 0.66 24 0.06 3 -0.53 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 5 -0.81 6 0.14 7 0.14 8 0.27 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 3 donor 1 4 acceptor 1 5 cation 5 1 6 9 11 17 rings 6 11 14 17 20 21 22 rings 6 5 6 7 8 10 13 rings 6 6 7 8 11 12 14 rings 6 6 7 9 15 16 18 rings 24 5 5 0 0 0 0 0 1 3