53347989 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 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 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 4 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 22 23 23 23 24 24 24 25 26 26 27 28 28 29 29 30 30 31 32 32 34 34 34 35 35 35 21 22 8 27 31 34 33 35 9 16 22 14 21 57 25 10 11 36 12 37 38 13 39 40 15 41 42 15 43 44 17 18 45 46 47 21 23 48 19 49 50 20 51 52 20 53 54 55 56 24 58 59 60 25 61 62 26 27 63 28 29 30 31 64 32 65 33 33 66 67 68 69 70 71 72 2 2 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 16 6 21 23 48 3 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 5.5366 1.1894 -2.5098 -6.0217 -7.9996 3.0997 3.459 -1.1642 4.0328 3.7385 4.0055 4.6785 4.9465 3.8383 4.6525 3.6866 3.579 2.9736 2.0936 1.7155 4.3527 1.7142 4.6873 0.868 -0.61 -1.5476 -2.7256 -4.0785 -4.4019 -5.0712 -5.718 -6.3872 -6.7106 -4.9491 -8.9529 5.0546 3.8443 2.7105 3.0014 4.2931 5.701 4.3975 4.854 5.9842 4.8966 5.387 3.6673 2.9454 3.8358 4.165 3.4916 2.7371 1.888 1.5065 0.9066 1.3583 2.4875 4.2242 5.0349 5.5819 1.1851 1.0128 -1.3776 -3.601 -4.8577 -7.1054 -5.371 -4.1913 -4.5224 -9.9231 -9.0589 -8.7279 -1.2488 1.8619 1.9425 -1.9569 -0.1015 1.0118 -1.7763 2.0309 1.4884 0.8546 3.0172 1.3817 3.5406 -3.0363 2.9057 0.2722 -4.2014 -3.3823 -4.5089 -4.021 -0.9777 1.243 1.1259 0.6742 0.9224 0.1051 0.7915 0.559 -0.5976 1.4899 -0.8235 1.264 0.1074 -2.8569 0.899 1.1919 -0.2334 1.0442 3.3972 3.4475 1.0443 0.9598 4.63 3.3278 -2.9854 3.2514 3.2364 -0.0744 -3.9847 -5.0728 -4.1208 -2.5189 -5.5761 -3.9679 -3.2844 -4.8404 -1.4896 2.0617 0.5937 1.3817 1.1277 -0.4101 -0.8419 -1.2954 2.4026 2.0296 -3.7003 -2.3997 -3.268 0.5705 0.9901 1.858 -1.2821 0.498 -1.5484 1.3583 0.7485 -0.5336 -0.3931 -1.884 0.4585 1.8202 0.538 2.9013 1.62 0.1971 2.9762 -1.6528 -0.7493 1.4034 -0.5813 0.8174 -1.0929 -0.4319 -2.416 -1.5613 -1.3849 -0.7302 -0.8616 -0.4466 0.2628 -0.7527 0.6663 -0.3494 0.3601 1.6305 0.3953 0.1962 1.7689 2.146 0.7526 -0.429 2.6914 3.8729 1.6947 1.3348 0.4747 3.7123 3.3274 -2.3736 -1.7911 -0.4318 2.0277 2.0331 -0.7115 -1.3327 0.749 1.4496 -0.3268 -2.7479 -3.3092 -1.8401 -2.508 -1.6165 -0.2389 0.4802 -1.3035 -0.622 2.1871 2.276 0.7092 0.7826 -0.6911 0.8745 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E069500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.4089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11070050 100 18129367354388401768 11443803 9 17387147558230171916 117089 54 17694230971483211102 1200032 147 16988276594965151880 12047536 79 17988635238810976817 12128747 34 18339642218502203445 12342043 65 18264488373702312956 12522641 24 18272932687549447937 12717326 69 17968642913419502706 13533116 47 18411421666109944295 14565420 104 18201148966290952984 14725015 67 17969497108941744907 15183329 4 16732983150532925181 15352257 5 18187372004438920951 15392192 104 18188217614774563417 15475509 35 18338796711002643750 15484559 13 16082806779369558628 15799311 1 18115892740489681639 17909252 39 18338234843518079362 19301679 30 17968096374826230085 1979834 28 18334008406456672180 21130935 74 18412268329451559227 21716022 299 18050590464816049990 21779490 81 16917077663895553915 22223350 30 17977940194586872372 23559900 14 18114465556752632037 3178227 256 18342449336713318122 394071 54 17632853114468357188 397830 11 17986957551812820457 4073 2 18041856098657649887 4435113 14 17823156608674609643 5104073 3 18271806757821174409 653340 110 17980472683608781734 86090 222 18187371982447509794 9962374 69 17418086599010075060 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 675.99 19.71 5.01 2.27 43.91 5.91 0.75 -3.98 6.22 -8.8 1.85 -3.47 -1.28 4.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1426.039 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 380.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 104 140 69 73 93 10 32 109 83 106 43 76 9 46 66 132 107 81 16 52 54 135 108 74 88 80 100 129 50 146 111 29 71 144 13 79 8 92 75 28 133 47 77 11 72 116 61 101 37 58 95 113 19 70 118 56 45 123 84 145 78 131 60 57 2 82 63 122 105 62 25 64 148 91 117 86 102 65 94 24 59 99 85 18 14 137 128 120 33 67 130 23 138 42 110 17 48 22 96 124 141 41 136 68 4 34 27 97 139 44 40 125 112 114 103 7 134 126 15 119 87 30 53 55 98 127 147 31 6 115 143 20 26 51 149 90 36 5 142 21 89 39 121 12 35 49 38 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 14 0.3 16 0.36 2 -0.57 21 0.57 22 0.57 24 0.24 25 0.11 26 -0.15 27 0.09 28 0.05 29 -0.15 3 -0.02 30 -0.15 31 0.08 32 -0.15 33 0.08 34 0.28 35 0.28 4 -0.36 5 -0.36 57 0.37 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.73 8 -0.41 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 14 17 18 19 20 rings 5 3 8 25 26 27 rings 6 28 29 30 31 32 33 rings 6 9 10 11 12 13 15 rings 35 1 0 1 0 0 0 0 1 2