70236824 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 73 74 75 76 77 78 79 80 81 82 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 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 1 1 1 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 26 27 27 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 34 35 36 36 38 39 39 40 41 41 41 42 42 21 22 17 28 35 41 38 42 37 82 37 10 13 17 28 29 31 11 12 43 18 19 20 14 44 45 15 16 15 46 47 23 22 25 21 48 49 50 51 52 53 54 55 56 24 57 27 58 26 59 28 60 61 26 62 34 35 36 30 63 64 32 37 65 33 66 67 33 68 69 70 71 72 73 74 38 39 75 40 40 76 77 42 78 79 80 81 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 10 8 12 11 43 2 1 21 1 17 24 57 1 1 22 1 16 27 58 1 1 30 29 32 37 65 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 73 74 75 76 77 78 79 80 81 82 0.1011 1.0429 2.4112 -3.8527 -5.2163 7.3831 5.4028 -0.5687 4.2737 -0.8446 -1.5094 -1.7083 -1.2954 -1.4163 -1.6936 -1.5925 0.4753 -1.7569 -0.5918 -2.8514 0.9598 -1.2957 -2.2957 2.3284 -2.19 -2.5323 -2.0513 3.0008 4.9805 6.3844 4.989 7.1687 6.3636 -3.1883 -3.319 -1.4634 6.3068 -3.9847 -2.1399 -3.4019 -5.257 -5.555 0.1379 -1.5035 -2.7833 -0.3724 -2.0553 -0.8366 -2.523 -2.1101 0.3965 -0.6546 -1.0093 -3.6175 -2.752 -3.2738 1.0538 -1.5889 -2.5795 2.2189 2.9696 -2.4136 5.0516 4.4174 6.9112 4.4165 5.0843 7.4277 8.1127 6.9123 6.2481 -2.8274 -4.2732 -2.9684 -0.4851 -1.6828 -3.9182 -5.5631 -5.7843 -4.9941 -6.6222 7.3516 -0.9316 1.947 -1.5485 -0.8857 -3.4169 1.3853 1.0734 2.1514 -1.6382 3.5663 3.6793 4.3214 1.5593 3.8622 2.3865 0.1762 1.4868 5.1589 3.0633 2.9296 0.1708 -0.6767 1.8296 -0.2276 -0.3569 0.4614 -1.9938 -1.1966 -1.2765 -0.7367 -2.5782 -1.6613 -2.0346 -0.1284 -2.0583 -3.1503 0.6534 -3.2831 -4.3688 -4.4367 -0.9995 -2.2772 4.0596 5.3974 4.2041 4.0531 4.4118 5.7466 5.6181 5.27 3.5333 1.9732 3.3481 3.3907 1.8827 2.9192 0.3503 -0.1067 2.4691 -0.7044 0.6551 -1.4177 -2.1937 -0.5545 -0.6667 -2.7868 -3.5217 -2.5797 -1.1944 -2.7825 -1.1518 -1.1457 -0.1599 0.458 -3.1262 -5.2663 -5.3911 -0.1276 -0.9681 -2.3275 -2.34 2.2965 0.2967 1.6969 -1.3438 1.2785 1.4897 0.8 -0.2849 0.0262 0.0425 0.3726 1.752 -0.6519 -1.0603 -2.0688 -2.1299 -1.0911 0.7028 2.0872 2.8201 1.7421 0.0732 0.1359 -3.2617 0.6207 -2.2457 -3.3221 0.232 -0.3187 1.2797 0.9891 -0.8211 0.0522 -1.1939 -4.5259 0.811 -0.2811 0.4221 0.9035 -0.2132 0.3779 1.5247 2.2848 0.4054 -0.5893 -0.4931 -2.343 -2.7693 1.9937 1.4542 3.1195 2.8618 2.8952 3.8005 1.1144 1.4466 2.7555 -1.006 1.0265 -4.0941 1.6016 0.7123 -2.3164 1.8773 1.8747 1.9501 -1.7304 -0.2709 0.5942 -0.2526 -1.7771 -1.8342 -4.712 -4.3851 -5.4246 -0.7537 -0.6198 0.4338 2.1111 0.5633 3.2262 2.5189 0.4381 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FBA9800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 161.0437 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.277 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18409725137271168078 10816530 145 18261958543470959275 12156800 1 17695394371196887637 13383668 362 17762912352460344539 14856354 85 18200888377714121170 14932701 244 18334857221333705704 15064986 266 18340486669418235260 15131766 46 15840120395180321018 15200665 1 18196083335595843853 15361156 5 18060131021245951948 15775530 1 17904730591281739989 15911013 46 17763181740708272763 16114785 44 18129941153165383945 17980427 26 17122266564944237909 19319366 153 17550380744260542649 21033648 144 18266454318569833796 21772528 278 17697616398081336888 22121540 332 15121296916989669248 27425 322 17766563447827940596 3380486 145 17912898837389208132 3552219 110 17970093177529604390 4409770 3 18187633666515340863 469060 322 17313680255980333234 484985 159 18335983060699861251 497634 4 18335433335256530348 5080951 261 18115019706613592858 57527585 103 18266719364384137809 59444896 2 17467405261999646269 9962374 69 17909272726105881307 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 813.29 13.49 6.47 3.11 33.03 2.37 -3.02 -10.75 3.54 -8.47 2.74 -4.88 2.03 2.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1774.348 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 435.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 90 48 98 81 59 76 63 68 47 61 36 35 23 79 57 19 4 94 52 6 16 89 96 41 92 95 15 24 30 73 83 82 70 46 60 12 17 56 64 3 62 72 51 32 71 37 88 26 84 80 75 93 7 85 44 38 11 100 74 49 25 31 53 21 58 43 66 65 10 77 78 18 45 69 42 91 33 54 14 67 50 39 87 99 29 40 34 28 8 55 13 97 27 5 86 20 9 22 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.56 10 0.3 13 0.12 14 0.14 15 -0.14 16 -0.14 17 0.57 2 -0.57 21 0.34 22 0.57 23 -0.15 24 0.06 25 -0.15 26 -0.14 27 -0.14 28 0.57 29 0.3 3 -0.57 30 0.06 31 0.3 34 0.14 35 0.08 36 -0.15 37 0.66 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 42 0.28 5 -0.36 59 0.15 6 -0.65 62 0.15 7 -0.57 75 0.15 76 0.15 77 0.15 8 -0.48 82 0.5 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 37 anion 4 11 18 19 20 hydrophobe 6 13 15 16 23 25 26 rings 6 27 35 36 38 39 40 rings 6 4 5 35 38 41 42 rings 6 8 10 12 13 14 15 rings 6 9 29 30 31 32 33 rings 7 1 8 13 16 17 21 22 rings 42 4 3 1 0 0 0 0 1 2