5352062 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 16 16 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 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 2 3 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 25 25 26 26 26 27 27 28 28 30 31 32 32 33 33 33 34 34 35 35 36 36 36 2 27 34 20 24 17 23 24 29 30 13 23 41 17 22 52 15 30 59 29 31 63 14 17 37 18 19 38 16 24 39 25 26 40 42 43 44 45 46 47 21 28 48 23 49 50 27 29 51 53 54 55 56 57 58 60 61 32 62 31 35 33 64 34 65 66 67 68 36 69 70 71 72 1 1 1 1 1 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 13 9 17 14 37 2 1 15 11 16 24 39 1 1 20 3 21 28 48 1 1 22 10 29 27 51 2 1 28 20 62 32 64 33 2 1 31 12 30 35 36 69 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -0.729 -1.8655 0.9329 -3.6981 -0.0987 2.2638 0.6707 4.518 -2.3733 -1.3823 2.64 1.2539 -2.6818 -4.0306 3.1874 3.9606 -2.6692 -4.0276 -4.3881 -0.2425 -1.0084 -1.1007 -1.0936 2.088 5.0879 3.0248 -1.5189 -0.97 0.3701 3.3666 2.6325 -2.2411 -2.8852 -3.2522 3.399 2.8605 -1.8952 -4.8174 3.851 4.4119 -3.131 -3.2392 -4.9857 -3.8762 -3.6081 -5.3222 -4.5384 0.0692 -0.4651 -1.9989 -1.6944 -0.6012 5.7362 4.7321 5.7253 3.5901 2.2373 2.5529 1.7184 -2.6046 -1.2587 -0.3736 0.8361 -2.8856 -2.2762 -3.8129 -4.0318 -3.6709 4.4826 3.7367 2.2477 2.5594 1.1984 1.0512 -2.0967 1.5889 -1.2778 -3.9121 4.3306 0.8012 -1.2514 1.5574 -0.3408 2.073 -0.0514 -0.1949 -1.6847 -2.0766 1.1184 -1.3945 1.083 -2.918 -3.0527 2.7348 -1.7687 -2.7009 -1.0817 -2.1667 2.5948 -2.3721 3.1407 0.8027 2.0873 -1.9535 -1.5075 -0.0221 3.1528 4.5098 0.1092 -0.3697 -1.6812 -3.0657 -1.6962 -1.3029 -1.4744 -2.3359 1.3431 0.9472 1.9431 -3.9287 -3.7576 -3.4945 3.5474 1.0903 -0.9593 -0.1089 -1.472 -2.4659 -2.9134 -1.2056 -0.2646 2.4696 3.5119 -2.3562 1.1758 -1.9646 -1.7804 -2.0869 0.1179 0.3263 3.0626 5.0964 4.5569 5.0642 -2.4515 -4.1528 -0.8255 0.5123 1.6439 -0.3559 0.1302 -0.7165 1.2063 0.7057 0.005 -0.0733 1.9702 2.6625 -0.1458 1.1083 0.9925 3.6096 3.4211 -1.0273 0.3 -0.1077 1.1115 -0.4288 1.3799 2.3128 -1.5808 -2.229 0.0454 -0.2848 -0.0112 -2.3151 -3.5986 -3.6361 0.2631 0.5602 2.7187 1.9159 -1.0192 0.9566 0.6976 4.3648 4.1348 3.0716 4.1455 3.978 2.7643 -1.3243 0.9446 0.1459 0.332 1.1569 0.5073 1.73 2.1831 3.2031 2.175 2.5422 0.4225 -1.6386 -2.121 -3.1411 -0.3021 -1.4445 -4.4696 -3.6959 -4.3931 -2.6855 0.2865 0.8836 1.4658 -0.3338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051AA7E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.1918 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.908 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17749683938997280048 10675989 125 16829532640936670795 11578080 2 16588019070344400286 12156800 1 16128378241874142183 12522641 24 16475979166736193759 12549972 3 17096342030507426042 12608794 3 18411127043859065426 12655364 131 17843660391972877648 1361 2 17407657538148181197 13642711 20 17610890193894897749 14251757 17 17832666391821404133 14395042 70 14425111327306553631 20764821 26 18339069488992638456 21796203 349 18267048097397443264 23419403 2 18113057138656249047 238 59 18046033069742218524 25265897 201 17267556963108540310 27425 322 15051452644264107179 3493558 16 17904493149038333235 35225 105 18339655420935980556 463206 1 17979604906656482436 469060 322 18198599082835772983 50150288 127 17056420025970523289 6287921 2 17199974153973435459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 693.42 7.9 5.26 4.13 4.13 2.6 -1.44 -0.63 4.38 4.13 -0.06 -8.02 -0.83 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1384.615 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 407.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.23 10 -0.73 11 -0.73 12 -0.54 13 0.36 15 0.36 17 0.57 2 -0.23 20 0.42 21 0.06 22 0.36 23 0.57 24 0.66 27 0.23 28 -0.29 29 0.57 3 -0.43 30 0.62 31 0.12 32 -0.29 33 0.14 34 0.23 35 -0.29 36 0.14 4 -0.57 41 0.37 5 -0.57 52 0.37 59 0.37 6 -0.57 62 0.15 63 0.37 64 0.15 69 0.15 7 -0.57 8 -0.57 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 11 donor 1 12 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 14 18 19 hydrophobe 3 16 25 26 hydrophobe 36 4 4 0 2 2 0 0 1 24