16193661 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 17 16 8 8 7 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 25 26 26 28 28 29 29 30 27 16 18 17 22 8 10 13 11 17 42 15 22 25 9 31 32 11 33 34 12 35 36 37 38 19 20 39 40 41 15 16 23 24 21 18 43 44 28 46 29 47 22 45 26 48 27 49 50 51 52 27 53 30 54 30 55 56 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 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 53 54 55 56 0.9556 -3.2696 -0.4679 -4.2288 2.5101 -1.261 -2.6468 1.3753 0.0578 2.5458 0.0102 3.3134 3.7646 -2.0248 -1.8709 -3.0114 -1.3925 -2.8257 4.6857 2.6524 -3.704 -3.5501 -1.2174 -0.9445 -2.4802 -0.3027 -0.1694 5.397 3.3639 4.7361 1.5019 1.2999 -0.7504 -0.1859 1.5409 2.9584 0.8128 0.1529 3.9799 3.7249 4.6137 -2.0831 -2.8911 -3.5192 -4.4414 5.2134 1.5855 -1.2783 -0.8076 -2.7346 -1.4479 -3.1379 0.2972 6.4648 2.8492 5.2898 4.4505 -0.2629 -1.6034 -0.7037 -2.1854 -2.8573 0.9305 -2.7924 -2.5352 -0.7417 -3.0934 -0.0134 -2.8032 1.2284 1.5935 0.1828 -2.1276 -2.0093 0.1919 0.4556 -0.4299 -0.0835 1.8724 2.5981 1.3152 2.8627 3.2286 0.8665 1.1301 1.3354 -3.8821 -2.4441 -2.999 -1.467 -0.3026 -0.5045 -2.6662 -4.1793 -2.6142 -3.8895 -2.466 -3.2805 -2.4444 -2.5639 -1.1986 -0.1552 0.2935 1.6257 2.9021 2.3728 1.1249 0.7363 3.3361 1.0292 1.494 1.861 0.5812 -2.6022 -2.6702 2.2771 1.2378 -0.8812 1.7666 1.9227 1.1857 1.4782 -0.2353 0.4072 1.6713 -0.5985 0.7579 -0.9416 -2.0513 -2.5136 0.5499 -0.7282 0.0258 1.4576 -1.5584 1.1024 3.1663 -1.198 0.1315 -0.4424 -1.7206 -1.5776 1.9716 2.9611 1.7675 1.1642 1.4936 2.4691 -0.8448 -0.2134 2.7293 1.5262 1.0707 -0.4612 -3.5161 -1.8757 -0.1882 1.4342 -0.8543 -2.6151 2.137 3.288 3.4763 3.821 -1.971 -0.3298 -2.605 -2.35 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F7187D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.1299 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.544 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17096364119223374096 12107698 1 17827633647743556459 12156800 1 15263166013426997067 12539773 59 18272368706735466015 12553582 1 18412824724372419836 12596599 1 17560787866424284913 13911987 19 17750817599704896084 14840074 17 18343025467467871921 20600515 1 17414110829388487301 20764821 26 18047758388692272416 35225 105 17416092067526332022 445580 8 18270970050593221617 463206 1 18263905718233253994 469060 322 17314793120609204710 50150288 127 16901368004138874544 57527585 103 17322666831034429154 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 596.42 8.37 4.54 2.94 7.81 1.07 0.04 -0.44 -0.32 1.06 0.76 -2.43 -0.81 -2.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1233.231 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 3 70 210 94 154 89 186 101 2 194 172 4 32 143 176 51 92 47 184 167 142 129 53 148 130 118 52 90 88 71 135 105 153 7 108 75 124 33 82 181 25 55 139 12 41 134 117 204 59 85 64 66 156 123 79 43 1 49 91 11 100 128 30 145 185 45 212 86 192 99 107 214 104 190 48 40 174 171 131 69 73 175 9 81 27 111 114 98 151 80 198 213 146 193 31 44 147 163 5 19 165 155 158 112 170 203 126 26 28 199 62 196 15 29 63 182 127 22 103 133 162 95 159 36 65 18 150 188 6 61 189 68 121 10 136 93 20 54 110 120 180 115 137 96 13 56 201 37 46 161 132 205 72 106 113 195 207 76 160 83 191 21 74 173 197 206 169 122 177 87 97 209 102 17 140 67 35 157 138 149 58 211 208 39 78 202 34 125 16 200 179 152 187 164 168 116 57 42 60 178 14 109 23 24 77 50 8 183 84 119 38 144 141 166 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 10 0.41 11 0.3 12 -0.14 13 0.27 14 0.03 15 0.12 16 0.07 17 0.57 18 0.29 19 -0.15 2 -0.33 20 -0.15 21 -0.14 22 0.62 23 -0.15 24 -0.15 25 0.3 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 42 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 7 -0.48 8 0.27 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 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 12 19 20 28 29 30 rings 6 14 15 23 24 26 27 rings 6 7 14 15 16 21 22 rings 30 0 0 0 0 0 0 0 1 2