53986282 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 16 8 8 8 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 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 7 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 21 22 23 23 24 25 25 26 26 27 27 27 29 29 30 13 16 20 54 20 28 55 28 8 9 10 11 13 15 14 20 31 12 32 33 17 18 16 25 28 34 35 23 36 37 38 27 39 40 26 21 41 22 42 21 22 24 43 44 24 45 46 29 47 30 48 49 50 51 30 52 53 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 8 6 14 20 31 3 1 23 13 45 24 19 46 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 46 47 48 49 50 51 52 53 54 55 -4.4661 7.0485 5.4826 4.9522 5.8641 4.2626 -4.6029 5.1149 4.869 2.8609 -5.9154 4.5595 -3.7141 6.0698 -4.2272 -6.0421 2.0347 2.3008 0.0882 5.8894 0.6484 0.9144 -2.3175 -1.3765 -7.0474 -7.3029 -4.4089 5.1994 -8.3071 -8.4314 4.5554 4.5449 5.9584 3.4827 4.9299 5.529 6.5906 6.8406 -4.8438 -3.2016 2.4271 2.9033 0.0417 0.4948 -1.9487 -1.7167 -6.9857 -7.4081 -3.7762 -4.1262 -5.4414 -9.2001 -9.4213 7.5113 5.3667 1.1286 2.5977 1.6028 -3.9578 -3.468 0.4927 -0.4512 1.6537 -0.7961 0.6168 -0.1732 -1.7755 0.15 1.45 -1.339 0.702 -0.2371 1.5933 0.8621 1.9211 -0.1143 1.7159 0.0322 0.9916 -0.6818 1.1042 -2.8008 -3.1322 -0.2832 0.5955 2.5804 -1.1953 -0.7128 -1.9455 -1.3728 1.1367 2.3822 0.6996 -1.1076 -1.1656 -0.9957 2.2501 -0.7837 2.4755 -0.9289 1.9574 -1.3615 1.7876 -3.0565 -3.4463 -3.0342 -0.6624 0.8914 2.7766 -4.8385 1.3356 -0.9252 -2.2269 1.6974 -0.3235 -0.0086 -0.6075 0.1549 -0.2772 0.0852 -0.299 0.8491 0.1527 1.319 -1.6879 0.7725 -0.6458 0.9088 0.2708 -1.1152 -0.553 1.0016 0.0435 0.3689 -0.9516 1.2349 -1.3086 0.6466 -0.4937 0.5821 0.3216 -1.2458 -0.3784 0.9488 1.7992 2.2191 1.5669 1.1124 -2.5656 -2.0275 -1.3154 1.5288 -1.1558 1.6568 -0.3028 0.7382 -1.7949 2.0714 -0.4524 -2.1459 -1.036 -0.9838 0.9203 -1.7714 1.5753 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0337C3EA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.1232 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.934 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15841257203708099514 10299344 5 18343586248304663533 11315181 36 15841277038811161993 11524674 6 16877944958515200131 11719270 70 17275386482430996983 12236239 1 18343582937127393625 13533116 47 18410011010019050666 1361 4 18409447016157286115 13835254 42 18260547767311554356 14118638 360 18408890611639000256 14251764 18 18202283619842252537 15119646 104 18342737386488886843 15183329 4 17988929976730475889 15276724 80 18408040715253051013 15419008 47 15140951902927935549 1577012 14 18130788962867322405 20157964 124 18113620097331648940 21033648 29 14404901354120442401 21130935 74 18344143687873423923 220451 1 18341895211899760165 23081809 10 18342742892768712401 23516275 137 18199491911958413811 23522609 53 18198932277835666345 23559900 14 17560230449243543353 23569943 247 18117273654185986691 249057 3 17988925622050745841 255183 451 18268156349679363662 3004659 81 17560805458943028449 335352 9 17917711327988462101 34797466 226 17022905661662282068 397830 11 12750654310372912733 4073 2 18268144451575143507 4149490 64 18040155132615582002 4197921 191 18341897385412025681 5085150 59 17060331917097574407 5104073 3 17703504489195983163 513202 73 18115582626707899781 59755656 215 17489597761760548949 70251023 43 18043531617213435386 9962374 69 18336539431354735370 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.8 25.52 3.07 1.43 20.47 3.4 -0.2 -0.09 -0.72 -7.17 0.58 -0.93 0.11 -4.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1241.405 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 37 38 32 39 53 9 30 41 49 34 4 51 47 5 18 52 6 45 24 8 43 13 21 33 16 14 35 46 10 15 3 50 31 36 2 23 25 12 44 26 20 40 22 28 48 19 7 27 17 29 42 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.08 10 0.1 11 0.33 12 0.06 13 0.33 15 0.51 16 0.04 17 -0.15 18 -0.15 19 0.03 2 -0.65 20 0.66 21 -0.15 22 -0.15 23 -0.11 24 -0.18 25 -0.15 26 -0.15 28 0.66 29 -0.15 3 -0.57 30 -0.15 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.5 55 0.5 6 -0.84 7 -0.18 8 0.43 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 2 3 20 anion 3 4 5 28 anion 5 1 7 11 13 16 rings 6 10 17 18 19 21 22 rings 6 11 16 25 26 29 30 rings 30 1 0 1 1 0 1 0 1 1