4405566 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 27 51 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 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 -6.3488 -6.0688 -5.2036 -6.5795 -6.8499 -6.2433 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 -0.4304 -1.9539 -0.4846 -3.231 -1.7056 -3.134 -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 2.1787 2.6246 0.126 -0.7659 -1.6012 -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 0043393E00000001 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 88 102 54 110 112 136 92 142 121 50 67 78 143 29 131 82 53 16 56 60 93 58 42 55 62 141 84 12 108 47 150 39 119 104 63 41 130 101 3 103 40 106 77 66 118 148 151 140 138 122 135 87 128 147 95 6 116 137 109 124 105 79 21 11 34 76 126 43 146 31 7 32 38 36 152 111 70 145 27 8 99 85 37 51 4 30 71 86 94 13 52 45 75 28 83 61 69 48 24 68 132 129 80 125 90 72 23 20 117 91 134 89 96 44 120 19 26 5 100 64 65 9 81 35 15 14 139 59 22 57 127 113 46 144 115 98 2 25 33 149 114 133 97 17 73 18 107 10 49 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 1 0 1 4