1802442 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 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 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 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 15 15 17 18 18 19 19 20 22 22 23 24 24 24 25 25 25 26 26 27 28 28 28 29 29 30 30 31 10 28 16 27 31 21 8 16 36 15 21 42 8 9 32 33 34 35 10 12 19 14 17 24 22 37 17 18 21 20 25 16 26 38 20 39 23 41 40 23 43 44 45 46 47 48 49 50 27 51 29 52 53 54 30 55 31 56 57 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 15 6 16 26 51 27 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 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 0.3072 2.1672 4.4084 -0.5862 2.1036 0.2097 1.9303 2.5127 0.4217 -0.3171 -4.512 -0.2334 -2.1757 -4.7972 1.5467 1.9636 -3.2012 -2.4609 -1.7111 -3.7717 -0.7786 -1.6274 -2.3661 -5.593 -6.1926 2.5274 3.9213 -0.5251 4.9419 6.1326 5.7548 2.2882 2.3175 2.2251 3.6068 1.9878 0.3302 -2.98 -1.7001 -3.978 -2.3503 -0.0333 -2.1377 -3.4516 -6.3487 -6.0691 -5.2036 -6.5796 -6.8499 -6.2432 2.2587 -1.1394 -1.1224 0.1372 4.849 7.1399 6.2936 2.0421 -0.3596 -1.3207 0.0657 0.8478 -1.7506 3.3069 2.113 3.3363 2.7021 -1.4204 4.0074 -1.3611 -2.1442 -1.504 -0.2979 -1.0291 -2.0849 2.7391 -2.4765 -0.9458 4.0444 3.4104 -1.0548 -2.5748 -2.2669 -1.9948 1.4221 -2.3484 -1.86 -1.243 3.3096 4.234 2.146 2.1435 0.7875 4.5033 -0.4687 -2.3346 -3.0333 2.2684 -2.5918 4.5658 3.4385 -0.4301 -1.9538 -0.4848 -3.2308 -1.7056 -3.1341 -3.1245 0.628 2.1586 0.944 -2.8902 -1.9467 -0.7281 -2.0623 2.0934 0.8115 1.1583 0.1182 -0.0563 -0.0684 0.6839 -0.0481 -1.0468 0.8105 0.9845 0.1978 -0.3473 0.0944 0.8827 1.083 -0.9601 -1.0133 -1.2324 0.4881 1.0181 0.0192 1.7739 -0.6604 -0.4221 -0.2629 -3.0404 -1.1147 -0.5258 0.644 -1.1058 0.3735 1.741 0.6385 -0.8897 1.7704 1.9884 -1.6935 -2.1428 -1.752 -0.5707 1.8227 0.0473 1.2867 2.1785 2.6247 0.126 -0.766 -1.6011 -1.0351 -2.6027 -3.5885 -3.7696 -2.0457 -0.9064 1.4258 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001B80CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 17908177332696387157 12160290 23 17902485139645833683 14117953 113 18271810073904490357 14713325 29 18196372507433575958 14955137 171 18336839700912881755 15420108 30 17044270525811052216 17980427 26 16841330267047161144 1813 80 18410292527407948451 18365409 1 18195243305367302957 20775530 9 18260264144575979241 21133410 90 17203037514118420697 21641784 216 18041578953071167694 21927370 108 17822588109522655750 22121540 332 13181369178412827648 23559900 14 18266735973355370403 244849 19 17415814965533321346 283562 15 18262519187153698786 4144715 1 18116716408407855371 469060 322 17024042462122067580 513532 50 17914349114843623468 57527452 28 14531949858116930319 70251023 43 18409446998760853586 7237137 82 18262526884061497766 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.53 11.31 5.54 1.71 1.38 6.54 -0.75 -15.21 1.15 -1.36 -0.48 -0.66 0.52 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1300.401 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 123 87 101 54 109 111 135 91 141 121 51 66 76 142 30 130 80 56 92 149 55 61 103 43 119 59 40 17 12 48 140 107 33 83 100 102 122 105 124 115 62 139 11 112 86 22 150 81 145 94 41 104 108 32 42 13 77 28 75 128 37 147 69 4 110 134 146 126 136 84 3 35 6 39 65 74 151 70 52 38 98 118 8 117 131 82 29 7 85 144 93 14 53 68 73 46 49 67 78 60 125 24 129 31 44 89 88 25 45 90 133 116 20 95 5 120 21 99 63 16 27 58 36 64 79 9 127 57 137 23 138 15 143 47 114 97 2 26 34 132 148 113 71 18 96 19 106 10 50 72 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.36 10 0.08 11 -0.14 12 -0.15 13 0.09 14 -0.14 15 0.12 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 -0.15 23 -0.15 24 0.14 25 0.14 26 -0.11 27 0.09 28 0.28 29 -0.15 3 -0.28 30 -0.15 31 -0.01 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 5 -0.73 51 0.15 55 0.15 56 0.15 57 0.15 6 -0.54 7 0.14 8 0.3 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 3 27 29 30 31 rings 6 11 13 14 17 18 20 rings 6 9 10 12 19 22 23 rings 31 0 0 0 1 1 0 0 1 4