13192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 9 11 10 12 6 7 13 14 8 15 16 9 17 18 10 19 20 21 22 23 24 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5.8902 -5.8892 3.6433 -3.627 0.7253 -0.7347 1.5624 -1.5626 3.0104 -3.0269 4.7656 -4.7569 1.136 0.7743 -1.1497 -0.7847 1.5372 1.12 -1.1402 -1.4994 3.5419 3.036 -3.5542 -3.0935 -0.4591 0.4941 -0.1566 0.1396 -0.0812 0.0736 1.1279 -1.1535 1.0299 -1.0237 -0.3063 0.3153 -0.9972 -0.1954 0.9765 0.2145 1.2171 2.0444 -2.049 -1.3 1.939 0.9878 -1.9423 -0.931 -0.2608 0.1403 0.3587 -0.3897 -0.1798 0.2528 0.2478 -0.1397 -0.2199 0.2657 0.0482 -0.1239 0.2609 -1.2695 -0.2101 1.3394 1.341 -0.1606 0.3316 -1.2252 0.0921 -1.3173 -0.0244 1.3583 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000338800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 4.1329 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11401426 45 16630525141817511573 114248 4 8574713502907522574 124424 183 18273497900760743057 12815109 37 18273214201339119522 14123238 8 8862943878943150696 1420 363 9655577434888188860 14251718 22 9223228546556166877 14251731 8 18334574641986020622 15242439 84 18409448102450858090 15531645 54 18413108346589704469 17834072 8 18409448085265720686 17834076 25 18131913754124028439 18186145 218 17168695452996565516 19489759 90 16056883515853038443 20279233 1 15697725890660789790 20621476 66 18410296895727266001 20645477 70 18413390956049912542 20724930 37 16415479363570230664 20724930 69 18412826876572560425 20767249 13 14692852497263122565 212847 35 18410857689306339940 22485316 2 18341046415225677250 23218964 4 18408039597980356349 23402539 116 17703784825911388381 23590187 130 18040715848721635773 42788 4 18410855468723384133 449060 50 8358261445114583936 474229 33 9367343738811452137 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 225.25 13.3 1.07 0.64 0.08 0 0 -0.08 0.43 -0.02 -0.01 0.01 0 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 423.205 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 118 77 100 2 127 16 67 20 124 119 53 102 11 54 28 123 10 39 47 55 113 35 112 23 27 98 128 83 19 108 9 50 57 97 31 14 12 126 5 69 78 38 109 59 104 64 7 18 58 116 13 110 4 132 46 29 41 106 91 51 95 114 6 15 33 24 36 61 129 45 49 3 84 117 73 107 89 65 131 80 25 96 85 52 63 8 81 120 94 26 111 30 71 74 103 62 101 92 134 44 121 76 115 88 66 17 21 70 42 99 133 48 122 82 43 75 90 68 86 22 105 135 60 93 34 72 87 79 56 130 32 37 40 125 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 8 1 -0.49 10 0.25 11 0.79 12 0.79 2 -0.49 3 -0.55 4 -0.55 9 0.25 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 3 acceptor 1 4 acceptor 4 5 6 7 8 hydrophobe 12 0 0 0 0 0 0 0 1 1