2956987 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 16 16 8 8 8 8 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 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 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 18 19 20 20 21 21 22 23 23 24 24 24 26 26 27 29 29 29 30 30 30 31 31 31 32 32 32 19 22 16 17 18 27 25 29 28 30 25 28 12 13 16 14 15 17 16 19 41 14 33 34 15 35 36 37 38 39 40 18 23 20 21 25 22 24 28 26 42 43 44 45 27 46 47 31 48 49 32 50 51 52 53 54 55 56 57 1 1 2 2 1 1 1 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 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 57 1.266 1.0048 -5.2902 -3.2787 3.3957 0.2692 4.9984 2.2944 -0.3645 -2.9944 1.9888 -0.6124 -1.4827 -1.8648 -2.7347 0.8643 -4.2678 -4.3466 2.1949 3.025 2.904 1.9815 -5.3397 3.6806 3.9041 -4.8517 -3.5944 1.5746 4.1789 -0.2564 3.4469 -1.6931 -0.7879 0.2267 -1.2729 -1.6691 -1.7002 -2.1 -3.5931 -2.607 2.8008 -6.2972 3.8414 4.6565 3.1629 -5.3532 -2.8367 4.33 5.1509 0.3422 -0.2102 4.0188 2.4645 3.2712 -2.2979 -1.7545 -2.1273 0.955 -3.3133 -1.6006 0.5342 -2.017 3.6066 -0.4128 4.4697 -1.6879 -1.7391 -1.5656 -1.2386 -1.5887 -1.9016 -2.2409 -2.0947 -1.245 -0.2751 -0.2875 0.1352 1.5397 2.1103 -0.0126 2.2989 -0.7454 1.0368 1.3337 3.475 -2.9867 4.9299 -4.3118 4.8403 -0.1596 -1.4694 -1.9822 -0.5147 -2.9823 -1.5333 -2.0455 -3.3271 -2.1763 -0.5083 1.7084 2.5847 3.2078 1.5166 2.0479 -2.651 -3.0954 5.4773 5.448 -5.0784 -4.2118 -4.6479 4.277 4.3065 5.8363 -1.3983 -2.9518 -0.6585 1.2107 1.1102 -0.8859 1.5059 -0.213 -1.403 -0.4024 -1.2303 -0.0362 -2.3359 0.5277 -1.7559 -1.8062 -0.0696 1.0166 -0.7038 0.2851 0.4927 -0.3566 1.9209 1.5051 1.0135 2.7355 2.2632 -0.464 1.8145 -1.0341 1.8064 -1.5025 -0.0447 0.6263 -3.3327 -2.469 0.6257 1.5286 -2.4067 -1.6814 -1.1833 1.9933 2.4128 1.0998 1.8265 3.5634 2.5506 2.8462 1.3211 -1.7701 -0.07 2.3365 2.2796 0.7791 -0.7841 -2.4566 -1.6259 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002D1EBB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.7384 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18333457543390743200 11421498 54 17896341185040179292 12128747 34 17315052399711738863 12156800 1 17251766571700645102 12422481 6 17985544451105138594 12633257 1 18334301989094026227 13583140 156 18042689592706408491 13692114 37 17328019867961866033 13965767 371 18202562878256980144 15420108 30 18130507543451003620 15775530 1 17481706360565310990 17818456 19 17917714629604684579 19319366 153 17186434089015312223 20739085 24 18340492252448452260 21033648 29 16733811116921655727 23559900 14 17058667152965779503 238918 7 17693370045303479453 3493558 16 11811610868494892776 38570 142 17831032582300010228 4409770 3 16755534923776038647 474 4 18267589202756747823 474144 1 18124325066914892753 513202 73 18192706740484043970 6287921 2 17916329181146342877 7064713 232 17846225449088012705 86090 222 17184476413100611509 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 616.09 9.85 6.3 2.72 7.66 7.13 0.05 -3.78 -8.74 -3.41 2.71 0.8 -1.57 -1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1278.326 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 25 4 37 3 11 10 39 38 7 34 12 20 14 27 33 23 17 24 6 5 18 19 13 29 30 36 9 28 35 32 26 16 22 15 31 2 21 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 -0.66 11 -0.49 12 0.3 13 0.3 14 0.3 15 0.3 16 0.5 17 0.71 18 0.05 19 0.1 2 -0.38 20 -0.09 21 -0.18 22 -0.05 23 -0.15 24 0.18 25 0.81 26 -0.15 27 -0.01 28 0.81 29 0.28 3 -0.57 30 0.28 4 -0.28 41 0.37 42 0.15 46 0.15 47 0.15 5 -0.43 6 -0.43 7 -0.57 8 -0.57 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 acceptor 1 8 acceptor 5 1 19 20 21 22 rings 5 4 18 23 26 27 rings 6 9 10 12 13 14 15 rings 32 0 0 0 0 0 0 0 1 5