493591 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 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 14 16 14 17 12 35 13 36 15 37 18 42 19 43 20 44 21 45 22 46 23 47 13 14 24 15 25 26 16 27 20 28 18 19 29 21 30 22 31 32 33 23 34 38 39 40 41 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 3 14 13 24 2 1 13 4 15 12 25 2 1 14 1 12 2 26 2 1 15 5 13 16 27 1 1 16 1 15 20 28 1 1 17 2 18 19 29 1 1 18 6 17 21 30 1 1 19 7 17 22 31 1 1 21 9 23 18 34 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 -1.6803 -0.0258 -0.9347 -3.7619 -4.4764 2.1309 0.1302 -2.4283 3.7222 1.4095 6.1207 -1.7362 -2.8419 -0.8688 -3.608 -2.6483 1.1989 2.3662 1.299 -3.3802 3.7447 1.361 4.9076 -2.195 -2.4372 -0.2498 -4.2379 -2.1206 1.2106 2.3743 2.1555 -4.1086 -3.8976 3.9409 -0.4764 -4.1305 -3.926 2.243 0.4657 4.977 4.8196 2.148 0.1238 -1.8458 4.5878 2.2105 6.2241 0.2613 -0.3376 -2.9921 -2.6532 0.108 -2.0166 2.3519 2.8835 -0.326 3.3819 -0.5532 -1.981 -1.5692 -0.7886 -0.3596 0.756 0.1949 -0.6471 1.6918 1.9064 -0.2147 1.9745 -1.0712 -2.4193 -1.3707 -1.1638 -0.6687 1.1659 0.1392 -0.6114 2.1595 2.3733 1.5717 0.8354 -2.5944 -2.8593 0.4185 1.5316 1.6033 -1.0644 -2.1057 -2.0956 2.2281 2.4789 -0.0286 3.7184 0.355 1.2718 -0.3171 -0.2663 -0.7831 -1.1254 -0.03 0.332 1.4036 1.6122 -1.8929 0.2271 0.3343 -0.6357 0.7414 -0.096 0.3393 0.1862 -0.3557 -0.1702 1.0251 0.1833 -1.6707 -0.313 1.2292 -1.6349 1.5667 0.747 -0.5317 1.283 -1.4501 0.3268 0.3558 1.9303 -0.056 -1.0264 0.0927 -1.8645 -2.1405 -2.1791 -1.4049 0.0326 0.9391 1.2964 2.0687 1.9409 -1.456 -0.1047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007881700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.5625 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.693 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18191024710408788751 11315181 36 18410292523845872986 12553582 1 17967813825859353352 12788726 201 17986133970485693809 13009979 54 18338807804718747745 13140716 1 18267876149658976435 13583140 156 16702012063698564982 14178342 30 18413109433285470002 14181834 199 18115033029586444148 15420108 30 17835800798983030161 15442244 35 18410016554484420676 16945 1 18270409394315925243 17349148 13 18411979191113670630 17492 89 18192993952914732042 17980427 23 18201723950658653428 1813 80 17968106278819925932 18981168 100 15937551435794447469 192875 21 18341890822780878365 200 152 16988839479871740131 20600515 1 18338530659591272188 21267235 1 18412553123272379915 21501502 16 18265624349623718749 23402539 116 18201714042516585455 23419403 2 17979314790184511556 23557571 272 17632582621506913561 23558518 356 18189909784211991827 23559900 14 18129932481473478160 23598291 2 18334303105816853628 25147074 1 18266477549145883521 2748010 2 17471306054223860397 312423 11 18191319366793234763 34934 24 18188209776000253946 350125 39 18337117847289378993 6992083 37 18335427828744635181 7471813 234 18199178675554909780 74978 22 17969224597524266170 7615 1 18339657744455491921 81228 2 18190751834215086864 9981440 41 17325491497865821584 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.77 8.86 3.22 1.27 7.67 1.11 -0.14 -2.77 0.28 -1.6 -0.76 -0.08 0.82 -1.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 813.026 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 17 19 12 44 56 43 45 47 30 54 24 32 58 5 22 57 38 49 3 53 21 20 10 28 46 33 39 26 8 36 15 52 4 2 23 34 51 16 37 40 31 41 13 35 18 27 55 42 6 29 11 7 25 9 50 14 48 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 3 -0.68 35 0.4 36 0.4 37 0.4 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.4 46 0.4 47 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 12 13 14 15 16 rings 23 9 9 0 0 0 0 0 1 1