26762 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 8 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 9 17 3 5 8 4 6 18 7 19 20 9 21 22 23 24 25 10 11 26 27 28 12 13 29 14 30 16 31 15 32 15 33 34 17 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 3 2 4 6 18 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 -4.2026 -1.033 0.3333 1.3375 -2.0026 0.5061 2.7798 -1.2459 -3.4189 3.3902 3.4664 -4.062 4.7227 4.7988 5.4269 -5.3811 -5.4156 0.4998 1.2028 1.1892 -1.878 -1.9189 1.5392 0.2286 -0.0602 -0.728 -0.9348 -2.2918 2.8498 2.9908 -3.6578 5.2116 5.3478 6.4644 -6.2036 -6.185 0.7151 0.0099 -0.1047 0.1832 -0.2468 -1.502 0.1297 1.3334 -0.1936 1.2834 -1.0721 -0.8942 1.2341 -1.1215 0.0316 -0.381 0.5955 0.6247 1.1802 -0.5216 0.4554 -1.2597 -1.6863 -2.2879 -1.645 1.4425 2.1415 1.5211 2.2242 -1.9748 -1.6766 2.1316 -2.0573 -0.0069 -0.6848 1.2608 0.9002 -0.2572 0.2614 -0.8696 0.8053 0.8571 -0.4258 -0.8386 0.2971 0.0394 -0.4923 -0.6623 0.4491 -0.0825 0.3882 -0.6688 0.2993 1.0673 -1.3027 -1.6998 1.6404 1.2109 1.1633 0.1453 1.7825 -1.7966 -0.1658 -1.1042 0.0938 -0.865 -1.2881 0.8163 -0.1317 0.7071 -1.3001 0.6631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000688A00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.5811 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18060418036239591099 10912923 1 17775852306568347403 11287383 113 17775284988564510074 11401426 45 18260266365147677191 117890 112 17775289339667236937 12107183 9 17338733560416908003 12236239 1 18273213097448264871 12403259 415 18113891650738928852 13167372 99 18130794399753016489 13167823 11 18202844352859449807 13533116 47 17531518790158613418 13675066 3 17822016448916440419 13862211 1 17894345583635001531 14123238 8 15267342920249974851 14251718 22 16917065585866917095 14528608 73 18131070471718526844 15048467 5 17632579344631482985 15788980 27 16081369674147465363 15848702 151 18272093772777507125 17349148 13 16950005824416035719 17834072 33 17846776334272310999 19141452 34 18409730694224970111 19489759 90 17561366167070681577 200 152 18272368668022569067 20645477 70 18272654507061060470 220451 1 18201446886470528159 22854114 59 18408605859559362648 23402539 116 18413103965918274069 23536379 177 18059858346314157571 23557571 272 16588301623220759151 23559900 14 18113626724487110396 26918003 58 18259987088962094152 300161 21 18131628980691510351 34797466 226 16486700271950994945 351380 180 18410855473245386752 4072396 5 17095510799494923906 42630746 31 18411418389140035774 42788 4 18202283606276576303 465052 167 14201402672826349480 5104073 3 18411984692993177363 5374978 207 18260827107656940792 542803 24 17632860823544315177 59755656 215 17822007558772481370 69090 78 18411698807454480438 7495541 125 16988837319434332978 9971528 1 18259988180121443780 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 339 13.57 1.3 0.93 3.64 0 0.01 0.46 -0.44 -0.82 -0.02 0.31 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 710.33 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 194.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 89 98 63 75 88 53 11 126 54 125 44 7 111 90 91 4 31 82 56 49 127 121 22 55 73 27 18 45 20 60 114 52 62 81 2 123 21 85 25 57 69 97 19 107 30 118 117 17 116 24 87 1 113 10 122 61 96 112 9 16 34 83 28 8 50 32 110 59 103 128 23 40 12 71 74 86 99 58 101 47 51 94 48 115 72 6 105 43 33 106 35 15 79 93 5 41 78 67 14 65 76 102 13 124 70 77 29 42 26 100 104 119 80 95 37 46 39 120 66 84 92 36 109 38 64 108 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.01 2 -0.81 29 0.15 3 0.27 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.14 5 0.45 7 -0.14 8 0.27 9 -0.04 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 5 1 9 12 16 17 rings 6 7 10 11 13 14 15 rings 17 1 0 1 0 0 0 0 1 1