4844527 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 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 20 20 21 21 22 22 23 23 24 25 25 25 26 26 27 27 30 19 25 19 28 29 17 28 43 28 29 52 9 11 12 10 13 14 19 31 32 15 16 13 33 14 34 35 36 20 39 21 40 18 37 38 22 23 24 41 24 42 26 44 27 45 46 29 47 48 30 49 30 50 51 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 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 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 -0.198 1.3026 -5.4065 -2.6682 -5.8183 -3.6541 3.4845 6.0844 2.08 7.4327 3.9852 4.2838 5.2853 5.5837 8.4945 7.6713 -7.2504 -7.9585 1.0571 9.7946 8.9716 -8.2092 -8.3653 10.0332 -1.268 -8.867 -9.0229 -4.9994 -2.585 -9.2736 2.0282 1.8117 3.3714 3.9042 5.6599 6.1931 -7.4984 -7.5745 8.3262 6.8552 10.6213 9.1576 -5.3976 -7.902 -8.1742 11.0455 -1.3155 -1.1275 -9.0631 -9.3393 -9.7858 -3.4506 1.166 -0.2735 1.8736 2.1257 0.1653 0.5878 0.9302 -0.0194 1.4428 -0.5115 -0.0582 1.4439 -0.5331 0.9691 0.1038 -1.601 0.3376 -0.4934 0.6623 -0.3705 -2.0751 0.0321 -1.7913 -1.4597 0.5367 -0.7399 -2.5633 0.9626 1.1881 -2.0376 2.4945 1.394 -0.4676 2.2127 -1.3043 1.3799 1.3979 0.0566 0.9541 -2.0923 0.1085 -2.9234 -0.5811 1.0426 -2.2129 -1.8289 -0.521 0.6231 -0.3304 -3.574 -2.6387 -0.1841 -0.1935 0.805 -0.0662 -0.6739 1.4503 0.7804 -0.5468 -0.1989 -0.7347 -0.0181 -1.3942 0.4745 -1.2202 0.6485 -0.6814 0.8198 1.5084 0.4779 0.056 -0.5071 0.9941 -0.7897 0.7876 0.3306 0.4792 -1.7474 -0.1702 0.6532 0.1145 -1.4377 -0.4288 -1.7969 -2.1922 1.1423 -1.8892 1.45 1.38 2.5169 -1.3381 1.3445 -1.0235 1.6464 1.9951 -1.0445 1.7708 0.4664 0.1948 1.5631 -2.734 0.0707 -2.1832 1.4098 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049EBEF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.3995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18410575098254875750 10533779 47 14836134217746008886 10625338 86 11240006641961624579 10666366 153 16515683342650540700 11181472 205 12685356436471182357 11386260 185 16081095913000721260 11456790 92 16343703235565684448 11534866 41 17918274226149477870 11607047 141 11671796932223518180 11828042 53 18124874566149906353 12089408 11 18409453578819523168 12498461 61 18272646840476150878 12539765 74 7997972387987820545 12592606 108 18333450945666452232 13553643 46 11815894540128105338 13740195 50 13758069710625230911 14202775 3 18201162062332541342 14251764 46 17676492739491102033 14359421 15 17843392129165194831 14428016 248 9511458931208499747 14617042 71 11383820589969699802 14918687 75 18342174492860222310 15065858 18 18335697251974736365 15198563 99 15574708058599977902 15247644 1 18410857663563566083 15392192 104 17847065476704765926 15461852 350 18113333103148091477 15510794 2 18409728452136003397 15690457 1 18408604751885042362 15706992 2 11959729399966745058 16120349 18 17821736057490482764 16728433 281 12974422433239919991 1754908 1 16415481549756382027 1754911 235 14923944556743548390 1768 4 11743840266304643697 19315958 150 10519993668605261700 195137 175 11458421337116587639 2026 5 18336266726089339354 21095123 145 17775289365115417189 21360443 89 15913036656877008333 21362267 20 18412544323017194539 232437 2 18410857663451665898 23576562 1 14780125224134030511 335507 130 17132112455009894549 3525247 18 9724035181642300299 3711267 37 10159703525241272459 4173938 188 17561359604192575826 4339292 15 18201714064503190085 4353968 344 18040712529060186101 44389302 135 18131354064167609014 4625314 4 14635162247530054008 4760202 170 14779560019475780366 504579 68 16153428354733101905 59682541 35 15554447392294822258 6201320 82 13335275548749709223 9663363 56 14707211025192204598 9962374 69 18341047497420545812 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.95 43.11 2.03 1.3 13.2 0.65 -0.14 29.15 -1.79 1.97 0.04 1.59 0.24 -2.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1248.837 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 75 39 37 111 103 66 4 44 117 32 30 41 86 129 118 76 121 26 23 59 18 132 120 99 125 50 45 134 47 123 73 115 5 48 43 105 77 106 93 68 94 108 97 85 101 114 19 61 60 98 13 84 58 91 51 9 28 127 20 102 122 82 88 67 29 25 62 17 49 21 3 95 131 70 16 113 22 52 87 46 100 2 119 10 71 36 109 38 74 55 130 6 12 83 124 126 69 79 110 107 63 112 33 34 57 53 78 31 42 65 92 11 15 104 24 64 133 54 27 116 8 80 90 81 96 7 128 56 72 89 35 14 40 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.43 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.44 18 -0.14 19 0.66 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.34 26 -0.15 27 -0.15 28 0.69 29 0.57 3 -0.57 30 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 6 -0.49 7 -0.14 9 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 10 15 16 20 21 24 rings 6 18 22 23 26 27 30 rings 6 7 8 11 12 13 14 rings 30 0 0 0 0 0 0 0 1 5