44605528 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 8 8 8 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 17 17 18 18 18 18 19 20 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 13 41 14 42 15 19 16 20 19 20 33 55 34 56 11 57 12 58 21 22 14 15 35 16 36 37 38 39 40 21 23 43 44 22 24 45 46 21 22 25 27 26 28 29 47 30 48 31 49 32 50 33 51 34 52 33 53 34 54 1 1 1 1 1 1 1 1 2 2 1 1 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 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 13 1 14 15 35 1 1 14 2 16 13 36 2 1 11 -1 9 21 19 17 2 1 12 -1 10 22 20 18 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 0.0465 2.2548 -1.6665 3.2736 -3.0108 4.849 -2.7413 -0.8778 -2.604 6.0257 -3.6459 5.5727 0.5211 1.7036 -0.6395 2.8258 -4.7238 3.9214 -2.762 4.2704 -3.7518 4.6423 -4.196 2.6435 -3.432 2.6547 -4.4711 1.4488 -2.9435 1.4714 -3.9826 0.2654 -3.2189 0.2767 0.8454 1.3633 -1.0453 -0.3086 3.6678 2.4789 -0.6637 2.9648 -4.9419 -5.6717 4.5914 3.7179 -3.2114 3.5795 -5.0631 1.4262 -2.348 1.4865 -4.2031 -0.659 -3.0258 -1.6034 -2.6448 6.7024 -1.0334 -3.4309 -1.7964 -0.9129 -3.5881 -0.0065 3.5736 1.6154 -1.5587 -0.923 -0.9198 0.3182 -1.8319 -2.6838 -2.6714 -1.8289 -0.8885 2.1044 -2.4048 -0.0895 -1.3495 0.7824 0.2994 1.9747 0.1075 2.1532 1.5919 1.6755 1.2077 2.0329 2.6922 1.5551 2.5002 1.7337 -1.1581 -3.3912 -3.2973 -3.3076 -2.4702 -1.2795 -0.4682 -3.9905 -1.7178 -0.6323 2.8241 2.4988 -0.8942 2.3847 1.7543 1.5361 1.0515 2.1724 3.6939 1.3217 4.3876 1.3998 -1.1345 -1.1355 1.8541 0.1662 -0.2172 0.8419 -0.8359 2.2899 2.7982 -3.0122 -3.0071 -0.265 -2.3355 -0.712 0.7681 1.252 0.2391 1.8367 -0.0586 -0.0572 -0.7152 1.2245 -1.1187 0.0594 0.7026 -0.8444 1.8538 -2.2278 0.2556 -0.1896 2.5583 -2.9562 0.96 -0.9179 2.1113 -2.3013 -0.0306 2.0176 1.0431 -0.5895 2.1246 2.7193 1.5063 0.5245 0.6245 -0.5469 -0.5427 0.9453 2.213 -2.7496 -0.6411 0.8879 3.4536 -4.0337 0.6009 -0.3963 2.348 -2.4012 -3.8807 -0.9298 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A8A05800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.9654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.05 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 13698717119443469412 11513181 2 17985554351094381087 11828532 37 17772182270658829831 12128747 34 17488754371975284918 12422481 6 18115580436190130856 12788726 201 17908444780304594597 13615921 28 18057026116262336429 14251757 17 15984562038881960693 14840074 17 17967821539404475436 15001296 14 18190737724952237457 15721738 202 18043809999524367571 16067690 210 17775003513620169504 161222 619 16534818916397793589 17818456 19 18341336694447481902 20764821 26 16807842144804553432 21591340 35 16191741683501686529 21987440 362 17337337185055908288 3459 110 16878800425120739835 35225 105 17130403745600629133 550186 7 17418096563334486500 5895379 119 18200888339201320516 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 631.05 11.03 4.12 3.04 5.75 1.17 0.62 -1.09 -2.66 -0.83 0.13 -1.93 -1.67 -4.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1323.143 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 351.2 Conformer RMSD 7 2010.01.21 1.6 Diverse Conformer ID List 6 2012.02.08 1 129 125 122 95 72 145 40 106 52 22 105 77 90 144 78 51 104 84 135 59 133 66 80 101 136 28 12 20 24 38 137 82 99 116 111 18 34 69 120 25 21 2 85 71 3 36 33 75 141 86 132 89 93 138 17 56 142 63 64 103 45 6 68 92 91 119 32 108 121 13 14 115 65 118 50 110 39 139 143 94 67 79 140 35 81 29 9 124 10 87 96 117 61 98 37 46 100 27 130 128 123 113 54 31 109 83 146 97 48 73 55 76 74 23 41 42 26 58 30 47 43 127 60 15 62 8 126 131 114 112 16 88 5 57 70 4 102 44 53 134 107 19 7 49 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.68 10 -0.34 11 -0.51 12 -0.51 13 0.28 14 0.28 15 0.28 16 0.28 17 0.2 18 0.2 19 0.72 2 -0.68 20 0.72 21 0.39 22 0.39 23 -0.14 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.08 4 -0.43 41 0.4 42 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.45 56 0.45 57 0.4 58 0.4 6 -0.57 7 -0.53 8 -0.53 9 -0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 10 anion 1 11 acceptor 1 12 acceptor 1 2 acceptor 1 2 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 anion 6 23 25 27 29 31 33 rings 6 24 26 28 30 32 34 rings 34 2 2 0 2 2 0 0 1 21