70861329 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 8 8 8 8 8 7 7 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 19 19 19 20 20 20 21 21 21 23 23 23 24 24 25 25 25 26 26 28 29 30 30 31 32 32 33 33 34 35 35 35 16 18 22 27 31 12 15 16 17 22 46 18 25 50 20 31 53 28 29 58 27 61 62 13 18 36 14 37 38 15 39 40 41 42 17 19 43 21 44 45 22 23 47 27 48 49 24 51 52 26 28 54 55 56 29 30 57 32 33 59 35 34 60 34 63 64 65 66 67 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 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 12 6 18 13 36 2 1 17 7 16 19 43 1 1 20 9 22 23 47 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 -1.1143 -3.7421 2.5891 1.5365 5.0621 -2.1456 1.2029 -4.9261 4.4526 -0.7674 3.4438 -3.4798 -4.2455 -3.5729 -2.1129 -1.0481 0.2836 -4.0541 0.6271 3.0662 1.9375 2.2941 2.5067 1.0596 -5.5963 -0.0692 2.259 0.5982 -1.2027 -0.2359 5.3353 -2.4997 -1.5274 -2.6405 6.7262 -3.4206 -4.105 -5.3204 -3.7127 -3.9801 -1.5853 -1.596 0.2941 0.6941 -0.1851 1.0667 2.9866 2.7762 1.8928 -5.1352 3.1013 2.6155 4.7802 -5.1605 -6.6516 -5.5057 1.1176 -1.3698 0.6196 -3.3667 4.0223 3.7805 -1.6623 -3.6342 6.6967 7.3511 7.16 -0.2631 -2.6068 0.0674 -5.2058 -0.3814 -0.8992 -0.1456 -0.827 1.2927 3.1882 -4.8759 -0.4304 -0.4196 -1.5251 -1.4231 -0.7083 -1.0987 -1.4191 -2.5353 1.4037 -3.0179 0.3689 2.8075 2.9427 -1.5583 2.9264 -4.4685 3.105 3.0822 2.7936 0.4053 3.112 2.8217 2.9786 0.513 0.5561 0.5362 -0.5897 -1.4069 -2.5012 -0.6984 -2.3848 -0.978 -2.634 -3.2058 0.1427 1.1562 -2.416 -2.9058 0.1632 3.5457 3.0693 1.8571 -2.5516 -1.65 -0.9866 3.1677 3.3089 2.6679 3.2351 -4.2508 -5.8259 2.7186 3.0023 0.4234 -0.2894 1.4781 -1.4606 -0.7847 1.5784 -0.4457 -1.509 0.5114 -0.2747 -1.7067 -0.0096 -1.7727 0.7932 0.1605 1.4783 2.2886 1.8745 -0.3135 0.2761 -0.8091 -0.0987 -0.3868 0.5257 0.4238 -0.1295 -0.5363 -2.7575 0.33 0.2185 -1.8223 -0.4709 1.7227 -0.6062 0.0536 2.2615 1.438 -0.0406 -0.3036 1.9929 1.3635 3.3668 2 2.5043 1.9183 1.3619 -1.1908 0.2087 -1.2399 -1.453 0.1578 1.6157 -1.6208 -0.6836 0.931 0.7695 -2.888 -2.489 -3.6841 -2.7684 -2.5751 2.3799 -0.5866 1.3454 0.6773 3.3349 1.8777 1.049 -0.4424 -0.3161 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0439421100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 68.3325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.142 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18120969206685821146 10930396 42 17909515649576560072 11513181 2 18200032820181149351 12422481 6 18053703288801773129 13140716 1 18122923180761524219 13911987 19 18262801916065122678 14068700 675 18200870776806403252 15815584 197 18337687389554259878 20764821 26 18121780517597617294 283562 15 18413108372839777144 3027735 51 18409732837545298776 460360 51 17751646442562015794 469060 322 18115607996816486088 484989 97 17902228154858131103 57527358 35 14933023074093951933 57527585 103 17822868467881820715 70251023 43 18194669390077492259 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 661.05 9.99 6.18 2 5.79 4.31 0.11 4.13 3.17 2.5 -0.38 -2.82 -0.34 -1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1391.759 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 371.5 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 43 56 5 50 9 35 66 86 48 32 18 73 90 78 60 46 81 88 69 75 67 44 20 33 30 42 70 89 58 79 54 34 47 39 64 27 63 25 77 71 49 13 80 59 40 22 83 53 12 52 84 23 74 11 37 57 41 55 87 17 10 31 19 36 82 26 15 38 28 76 85 51 21 62 16 2 68 45 8 6 3 29 65 7 14 24 61 4 72 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.57 10 0.03 11 -0.8 12 0.36 15 0.3 16 0.57 17 0.36 18 0.57 2 -0.57 20 0.36 21 0.06 22 0.57 23 0.18 24 -0.18 25 0.3 27 0.57 28 -0.3 29 -0.15 3 -0.57 30 -0.15 31 0.57 32 -0.15 33 -0.15 34 -0.15 35 0.06 4 -0.57 46 0.37 5 -0.57 50 0.37 53 0.37 57 0.15 58 0.27 59 0.15 6 -0.66 60 0.15 61 0.37 62 0.37 63 0.15 64 0.15 7 -0.73 8 -0.73 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 1 9 donor 5 10 24 26 28 29 rings 5 6 12 13 14 15 rings 6 26 29 30 32 33 34 rings 35 3 3 0 0 0 0 0 1 24