6112 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 16 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 2 5 10 12 26 12 6 7 13 8 14 15 10 16 17 9 18 19 11 20 21 22 23 12 24 25 1 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 5 1 7 6 13 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 2.587 4.6243 -5.158 -4.3517 2.237 0.8858 3.3868 -0.2865 -1.6758 4.7201 -2.8114 -4.1579 2.2352 0.7224 0.8798 3.3313 3.3157 -0.169 -0.2677 -1.8241 -1.7153 5.5526 4.896 -2.8331 -2.6554 -6.0354 -1.3583 -1.1509 -0.8719 0.9806 0.2515 0.783 1.1796 -0.1268 0.3883 0.4924 -0.5299 -0.0374 0.1111 1.7676 0.9477 2.1143 1.4622 -1.1117 -0.2916 1.3858 0.5158 1.057 0.3854 -0.584 -1.5359 -0.5569 -0.3603 -0.4692 0.3044 -0.7326 0.4116 -0.0416 0.0124 0.3328 -0.0538 0.2825 0.3968 -0.083 1.4992 0.4153 -1.1272 0.5832 -1.0473 -0.1321 1.418 0.3786 -1.1431 -0.147 1.3578 1.4905 -0.0082 -0.001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.493 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 17822015302777389897 11287383 113 18334015024932443818 114248 4 18334858328891974707 11471102 20 18342458140932115896 13167823 11 18202561800051604703 14123238 8 17530964700305705655 1420 363 17967257520315479411 14251717 144 18272654524161684646 14251718 22 18187649127901331183 14252887 29 17632304449718756086 15242439 84 18260548909201972891 15375358 24 18333452053594110250 15477762 27 18342181029884946590 17834072 33 18201437012356389454 17834072 8 18334571305223764773 17834076 25 18410012147599853744 1986462 14 18113337497036349727 200 152 17988924457206812265 20279233 1 18186809088159383898 20645477 70 18343023259564934310 20719005 15 18410012143373445280 22485316 2 18342454850364856894 23402539 116 18040145227819402196 23402655 69 18342457032498302708 23557571 272 17676203529278220300 33824 294 18412263913755920786 4047638 21 7997966878192754956 42 15 18272937111054565139 4214541 1 18410575059310266385 42788 4 18333449854670957848 449060 50 18340768238245922620 4990 188 18260268538274651954 522135 26 18343865515768163934 542803 24 14851606570181844796 57483677 66 18343300379254792175 77779 3 18410575084826700169 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 242.91 11.81 1.27 0.73 7.93 0.17 -0.02 1.39 -0.65 -1.03 -0.1 0.04 0.01 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 441.986 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 96 127 111 123 19 12 24 26 129 114 8 107 3 128 102 4 79 120 43 106 30 108 41 133 115 5 54 20 131 118 92 104 56 126 37 89 119 73 10 21 105 121 130 14 33 65 2 124 85 125 113 48 91 122 112 25 132 97 70 110 27 116 82 109 38 17 78 103 71 117 63 7 39 36 9 80 31 28 29 81 90 42 74 35 88 64 11 99 62 100 86 15 93 77 51 76 98 57 22 23 66 49 44 6 95 45 69 94 50 16 58 32 18 83 72 34 52 13 87 101 47 67 53 60 84 68 59 55 75 40 46 61 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 9 1 -0.23 10 0.23 11 0.06 12 0.66 2 -0.23 26 0.5 3 -0.65 4 -0.57 5 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 4 6 8 9 11 hydrophobe 5 1 2 5 7 10 rings 12 1 1 0 0 0 0 0 1 1