60187071 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 16 9 8 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 1 1 2 3 3 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 26 26 27 27 28 28 29 29 31 31 32 32 33 33 34 35 35 36 37 37 38 38 39 39 39 40 41 41 42 43 43 43 4 5 10 28 40 24 62 25 30 39 34 43 16 19 25 20 21 18 23 55 25 33 61 14 15 16 17 21 46 47 20 44 45 48 49 18 22 19 24 50 51 54 52 53 23 26 27 56 57 29 58 30 59 31 32 30 60 34 63 35 64 37 38 36 36 65 66 40 67 41 68 69 70 71 42 42 72 73 74 75 76 2 2 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 19 9 24 18 50 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 -2.2797 -3.7364 3.1663 -2.0038 -2.6866 -1.8558 7.5358 -6.0639 0.3834 -0.9424 4.0498 -0.376 0.9561 0.3569 0.8834 0.1349 2.3865 2.7075 1.7817 -0.5077 -1.0134 3.5961 4.6171 2.0479 -0.7108 3.9346 5.9475 -3.4984 5.2605 6.2523 -4.3091 -3.6511 -1.0017 -5.2724 -4.6148 -5.4252 -2.083 -0.5356 8.5063 -2.6986 -1.151 -2.2326 -5.8544 1.2037 1.5778 1.0377 0.2862 -0.9356 0.4205 1.9503 -1.2121 -1.2973 -1.7639 -0.4507 4.5493 2.2481 1.1946 3.1819 6.67 5.5084 0.4246 3.3153 -4.153 -3.0309 -4.7335 -6.1737 -2.4735 0.3063 9.4704 8.6145 8.2959 -0.7881 -2.7119 -4.8528 -6.0708 -6.569 -4.0024 4.7541 2.8491 -5.3678 -3.6795 1.7084 -1.7611 -0.7525 1.2985 -3.0188 0.9374 3.4976 -1.0336 -0.9461 -2.5045 -0.15 -0.512 0.7359 1.7564 -3.1182 -1.6081 -1.0588 -0.1367 1.9907 2.1472 -2.2345 -0.3444 -3.3599 -2.4552 -1.5244 -2.297 -3.9154 4.4773 -1.7894 -3.4081 -2.3449 4.1268 5.7921 -0.7688 5.0908 6.7563 6.4057 -0.2322 -2.5762 -3.1312 -1.4365 0.0995 -0.3581 -0.3902 2.684 -2.6086 -1.5819 -1.0476 -4.1696 1.7682 1.0579 2.4871 -2.9726 0.4248 -3.3654 3.8326 2.9894 -1.8939 -4.7427 -3.8402 -1.9538 3.1191 6.0784 -1.1225 -0.6523 0.1818 7.7799 7.156 0.1983 -0.9808 0.5854 -1.1294 -2.3793 3.0645 -0.7391 -2.4797 0.7936 -1.3808 0.0589 1.2276 -0.7024 0.7194 0.8149 0.3828 -1.0454 0.8711 1.3865 0.3665 0.8715 1.453 0.7199 -1.177 -0.1804 0.0759 2.9389 0.9256 -0.8867 -0.3082 -0.0259 -1.2789 -0.9885 -0.4244 1.2445 0.0043 0.4475 2.1163 1.7179 -0.804 0.0143 -1.0531 -1.6023 -0.7843 -1.5924 -1.2531 1.9184 0.3036 -1.7549 -1.3709 1.3189 2.4198 0.8947 1.3824 -2.2342 -0.6135 1.0208 1.0059 3.4776 3.4134 -1.1454 -0.0648 -1.8196 1.3416 4.0151 -1.4184 1.5773 3.1056 2.4015 -0.8737 0.6393 -1.433 0.0307 -1.5549 -0.7768 -2.2142 -1.3603 -2.0229 -1.3939 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039661BF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.3808 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.395 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17473832105306519599 10290309 65 17691418411969069969 10985338 1 16812909686949993337 11093857 5 18195792003886201456 11297750 10 18343582967340235168 11607047 403 16533718949983934843 11991303 11 18119256060627943614 12788726 201 18335137570818683322 13690498 29 18412834577575737102 14675019 173 18264501735651545187 15081414 286 18122909995006242682 15198563 99 18409455768951976069 15664458 14 17911522000362140845 15775530 1 17986647412097860912 16087824 20 18340776944946186529 16993438 75 18192155897562998857 23576562 1 18195800989701284439 24771750 20 16892590723210209444 25223398 141 18335701577080559508 3103668 31 18409731725022103637 4058900 60 17473543551622584813 46939830 39 18269004239899218537 504843 32 18121504544632054036 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 826.36 13.98 9.97 2.12 18.92 18.89 0.75 -13.62 -4.09 -13.8 -4.18 -0.34 0.71 4.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1793.861 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 72 87 17 73 60 76 32 86 27 20 41 42 8 43 79 61 67 84 74 28 50 88 77 23 90 95 46 62 82 78 93 36 80 53 2 54 31 10 81 44 70 19 7 83 94 35 85 30 33 96 58 12 16 47 26 65 6 56 11 22 9 52 3 14 34 59 4 45 51 89 39 25 15 68 69 48 21 75 71 24 29 64 49 55 40 91 13 92 63 66 38 5 57 18 37 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 54 1 1.45 10 -0.85 11 0.03 12 -0.55 13 0.18 16 0.3 17 -0.18 18 -0.33 19 0.48 2 -0.19 20 0.36 21 0.36 23 -0.15 24 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.12 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.65 40 0.19 41 -0.15 42 -0.15 43 0.28 5 -0.65 55 0.27 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.37 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.36 72 0.15 73 0.15 8 -0.36 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 16 1 11 cation 1 11 donor 1 12 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 11 17 18 22 23 rings 6 10 13 14 15 20 21 rings 6 22 23 26 27 29 30 rings 6 28 31 32 34 35 36 rings 6 33 37 38 40 41 42 rings 6 9 13 16 17 18 19 rings 43 1 1 0 0 0 0 0 1 2