57395750 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 9 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 15 6 11 10 32 10 6 7 20 21 10 22 8 9 12 23 13 24 15 16 14 25 14 26 27 17 18 28 19 29 19 30 31 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 6 2 5 10 22 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 3.2862 0.6307 0.2369 1.8235 -1.439 -0.0643 -2.4273 -3.2344 -2.5441 0.7738 1.5462 -4.1588 -3.4684 -4.2758 2.8865 1.1364 3.8172 2.0671 3.4075 -1.3344 -1.8483 -0.1816 -3.1511 -1.9206 -4.7869 -3.5592 -4.9951 0.0935 4.8606 1.7474 4.132 0.7866 -0.5092 -0.3683 -3.2553 -2.6857 -1.5436 -1.1941 -0.4366 -0.3708 0.5329 -2.4371 0.508 0.6645 1.5682 1.6341 0.4253 1.4828 1.3175 2.375 2.2924 -1.7976 -2.4452 -0.7087 -1.1186 0.4942 0.7163 2.3234 2.4404 1.5741 1.2529 3.1368 2.9876 -4.0545 -1.487 -0.7576 1.3323 -0.1877 -0.4244 0.1688 -0.2747 0.861 -1.2706 0.3905 -0.2367 1.0006 -1.131 0.0046 -0.6137 0.6729 -0.0812 1.2056 0.8286 -1.4881 0.0493 1.1462 1.6452 -2.1599 1.8852 -1.9062 0.1134 0.9639 -0.375 1.9106 1.2425 1.4786 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BCA2600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.0259 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.513 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18262255364344394429 10366900 7 18260556623612031161 10498660 4 18337096939341694317 1100329 8 17185878290103440752 12730499 353 18409169888172022089 13134695 92 17906151967895984423 13294875 104 18270380742504554946 13464514 151 18343024384808948694 13583140 156 15865176061268489380 13878862 14 17902496109694766253 14955137 171 18122906430120960291 1813 80 17269481937191242358 18186145 218 18343305898350882628 18219364 16 18411419557276104081 19049666 15 18196660803034474442 19784866 9 18262516979450220586 20510252 161 17980193415991417059 20671657 1 18339351951642898711 20832881 197 18269565936022635638 21041028 32 17980484451306865587 21524375 3 18339358685898547751 21731228 192 18263638622812273355 21864079 5 17845663525885184153 22182937 141 18198910386518174857 23175994 123 17833832668911312223 23558518 356 18123465248304695734 23559900 14 17532098189979189503 25 1 18342178877462662124 305870 269 18335691763000919707 3524813 1 18410855443260133325 474 4 18271523199326200745 495365 180 17897990362350709975 5895379 119 16769862762934870601 633830 44 18343865523799377924 6442390 28 18263092153007550195 7226269 152 18272364291994772672 7364860 26 18267581316912124575 7808743 9 17972047100266823420 81228 2 17614560771139807435 84936 182 18340482270780789465 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 366.13 7.63 3.06 1.22 2.85 1.86 -0.04 -5.42 -0.13 -1.51 1.02 0.17 -0.08 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.753 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 202.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 182 30 4 84 149 175 68 86 166 164 45 128 159 185 127 163 156 67 150 107 157 25 158 75 134 42 77 46 129 92 160 178 29 179 40 81 53 31 174 141 47 171 51 50 132 177 57 52 135 192 111 136 87 187 64 91 153 116 32 147 63 72 167 108 95 99 3 76 15 26 162 12 93 139 98 144 94 155 102 190 109 13 112 36 9 122 54 131 123 152 137 191 71 78 96 14 173 189 34 43 120 23 80 113 22 172 154 33 27 2 165 61 176 130 169 114 89 90 103 97 138 28 181 140 101 6 37 106 88 49 100 151 126 161 115 104 73 143 10 124 180 11 105 170 55 168 65 5 8 7 83 48 19 44 183 74 110 133 17 184 142 69 85 58 16 146 188 186 38 79 39 35 62 24 21 70 18 59 118 82 60 145 20 125 56 41 121 148 66 119 117 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.66 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.19 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.5 4 -0.57 5 0.14 6 0.34 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 10 anion 6 11 15 16 17 18 19 rings 6 7 8 9 12 13 14 rings 19 1 0 1 0 0 0 0 1 1