60240974 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 57 58 59 60 61 62 63 64 17 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 14 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 27 27 28 28 29 30 30 31 29 15 16 25 10 13 15 17 18 25 16 24 49 19 20 26 10 11 16 32 33 34 12 35 36 13 37 38 39 40 15 21 22 23 20 41 42 19 43 44 47 48 45 46 54 55 58 50 51 53 52 56 57 25 59 60 27 28 29 61 30 62 31 31 63 64 1 2 2 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 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 1 2 1 2 1 1 1 9 10 11 16 32 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 56 57 58 59 60 61 62 63 64 9.5744 -8.2603 -1.9659 0.2407 -5.9894 2.1509 -1.4297 4.973 -3.621 -4.6727 -3.6069 -5.0047 -6.0261 -7.0357 -7.1584 -2.265 3.0332 2.7885 4.2789 4.2183 -8.4129 -6.5245 -6.0469 -0.0607 0.7802 6.3222 7.1729 6.823 8.5245 8.1746 9.0253 -3.8712 -4.5992 -4.4318 -2.9122 -3.2416 -4.9924 -5.2989 -5.8066 -7.0258 3.3828 2.4701 2.6429 2.2852 4.8518 3.8596 4.6847 4.4148 -1.7721 -5.6517 -6.3183 -6.4949 -7.2903 -8.3681 -8.8014 -5.1249 -5.7823 -9.1488 0.1945 0.0497 6.805 6.1854 8.5642 10.0761 -1.6436 0.3402 -0.1999 1.7332 0.5624 0.4249 -0.1708 0.1214 0.4952 -0.0113 2.0252 2.5722 2.0258 -1.6693 -0.1673 -0.0002 1.5791 -0.8928 -0.8414 1.2754 -2.2853 -2.0526 -2.1195 -0.6188 0.6247 -0.0326 -0.6862 0.4692 -0.838 0.3171 -0.3362 0.1092 -1.0861 0.3379 2.3716 2.4371 3.6668 2.2884 2.3839 2.3846 1.8456 2.435 -1.2748 -1.5808 2.17 1.0643 -1.8521 -0.5532 0.0527 -2.7145 -1.209 -2.9086 -2.6315 -3.3798 -2.0149 -2.5732 -1.3235 -1.9559 -1.1428 -1.2714 -1.0692 0.9702 0.7046 -0.4477 -1.3542 -0.048 1.2761 -0.7491 0.3887 -0.5508 -0.989 0.0187 -0.2948 0.6941 -0.3533 -0.6403 0.3533 0.2261 0.1757 0.1017 -0.3985 -0.5041 -0.8403 0.5155 -0.0261 1.6154 -0.8508 -0.8741 -0.7186 0.328 -0.5635 1.5294 -0.2539 1.8391 0.9475 -1.2918 0.7463 1.7082 -1.1281 0.5967 -0.5989 -1.6584 1.3661 0.0891 -1.4035 -0.0115 0.5138 -1.1889 0.5544 1.5304 -0.7095 -1.8899 -1.9191 1.5993 2.2826 -1.4697 2.1501 0.0212 -1.0153 -0.4749 -1.5554 0.7174 -1.7982 -0.004 -1.5124 2.2524 2.776 1.2024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0397344E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.3432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18060416923964439334 10299344 5 16877663444583141488 10533779 47 17418104200298360510 106641 1 17988923396413284402 11315181 36 12829209962650005749 11456790 92 16128657436381935866 11638347 137 17703793609436104150 11672396 167 13263216855073195496 12089408 11 17603587405435868108 12592606 108 18259987072309706590 12645989 146 17894633681926296461 13885169 127 18409166597404250921 13974486 7 17981883362156551719 14251764 18 17313104138142511704 14428016 248 13254794668295811594 15183329 4 16298384660878009768 15198563 99 13046213932674125598 15247644 1 16877940530230241258 15301273 46 18343582911642432828 15328684 2 17604698951172573176 15419008 47 18131625669161950104 15461852 350 18334298664546356471 15510794 2 18131354076735383031 15840311 113 17846777434707566384 1754908 1 17989203759362990906 1754911 235 11818992985490664018 1818759 1 18113622291733149522 18608769 82 18201716279968037543 19315958 150 17632291295051423846 195137 175 11743841373715382434 19611394 137 18201158840283376401 20105231 36 18412829054749292446 21130935 74 18269557148066269994 21315759 40 17240203226959613380 21315763 28 18407760339555384908 22224240 67 18343018896220987766 232437 2 18335702724854867246 23389318 12 16081091489653845350 23576562 1 12324539695825848499 3383291 50 18334295400472159739 3711267 37 14476962311218217858 44802255 64 9655585085359197273 4874694 18 18341610392051231863 4918590 53 17918002658975925811 504579 68 11746932079457821118 5219985 9 17022902346179762084 5470011 282 12829207759579631242 5758199 1 12535348995430672228 59682541 35 18131346427931313744 6691757 9 17168155524431725161 67123 10 18408605868771711652 9953998 17 18273217491785260793 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 602.3 34.08 2.15 1.25 27.02 0.15 0.36 -13.97 5.64 -4.59 -0.28 1.53 -0.21 2.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1246.64 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 3 120 45 28 39 33 78 136 55 80 164 158 10 71 91 6 44 85 18 27 142 73 1 98 77 20 108 88 162 95 127 159 151 137 103 150 104 169 4 60 140 101 65 131 133 84 132 129 58 112 167 93 92 115 7 94 107 51 87 110 70 61 21 76 122 14 32 130 161 67 121 143 22 147 12 149 170 66 146 97 154 5 138 83 86 148 25 134 42 2 38 118 125 144 114 128 152 116 163 113 155 89 105 168 62 74 141 102 52 16 156 124 123 35 57 49 53 135 100 166 8 63 160 96 64 26 68 15 119 19 69 72 17 75 40 99 36 50 157 41 34 56 48 153 165 106 82 30 13 47 111 29 31 145 109 81 117 37 79 139 23 24 90 46 59 9 126 11 43 54 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.18 10 0.3 13 0.3 14 0.06 15 0.57 16 0.57 17 0.3 18 0.3 19 0.37 2 -0.57 20 0.37 24 0.36 25 0.57 26 0.1 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 -0.15 31 -0.15 4 -0.57 49 0.37 5 -0.66 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.73 8 -0.84 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 cation 4 14 21 22 23 hydrophobe 6 26 27 28 29 30 31 rings 6 5 9 10 11 12 13 rings 6 6 8 17 18 19 20 rings 31 1 0 1 0 0 0 0 1 2