5486953 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 16 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 18 19 20 20 21 21 22 23 24 25 25 26 26 27 27 29 29 29 30 30 31 31 31 32 32 32 35 35 37 37 37 38 39 39 39 40 40 40 41 41 41 42 42 22 31 19 22 19 23 20 50 24 33 28 37 33 34 36 38 43 72 44 73 43 44 35 38 58 36 41 62 42 70 71 19 20 21 45 46 22 47 23 24 48 26 25 27 28 28 49 29 30 32 51 52 33 34 35 53 54 34 55 56 36 57 59 60 61 39 40 63 64 42 65 66 43 67 68 44 69 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 18 19 20 21 45 1 1 19 2 18 3 46 2 1 20 4 22 18 47 2 1 22 1 20 2 48 2 1 35 15 31 36 57 1 1 42 17 40 44 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 73 2.2389 1.8488 -0.0017 0.8124 -2.1402 -2.7169 -3.1683 -4.8091 2.9539 1.6441 5.1936 0.3138 6.6944 -1.5322 1.3733 4.8647 -0.6511 -0.3736 0.481 0.6427 -1.0629 1.9422 -0.8221 -1.8878 -2.4611 -1.3742 -3.312 -2.1962 -3.9992 -3.5207 2.8826 -4.7505 -2.951 -4.4075 2.7484 3.5061 -2.3675 0.9321 -0.5627 -0.9547 5.7889 -0.2228 5.9504 -0.5664 -1.1076 0.4447 0.3326 2.8124 -1.1212 1.4832 -4.7069 -3.2849 2.3424 3.928 -4.3981 -5.831 3.1895 0.717 -2.8674 -2.7514 -1.293 5.2443 -0.9062 -1.0637 -0.7402 -2.0411 5.4364 6.7595 0.8636 -0.4412 -0.1099 5.3154 0.0772 1.6089 4.276 4.6812 3.7561 1.3485 1.491 -0.2583 -2.1806 -1.9218 -3.4894 0.7621 -3.0207 -0.3915 -4.2501 -1.3473 -1.1229 -6.1767 3.786 4.7104 3.0479 3.0079 3.12 3.5854 1.9006 1.3549 3.086 0.1847 1.9574 -0.535 -0.317 0.5702 -1.6705 0.228 -1.4742 -0.9306 -1.393 2.196 -2.6062 -2.7689 -4.2174 -1.444 -4.7931 -0.3243 -4.0257 4.3561 5.7461 2.0344 3.2813 3.6142 3.2795 0.1119 -0.9458 0.7964 0.8487 -2.6489 -1.5836 -1.4674 -0.7001 1.6842 3.2221 2.1418 -0.6987 -2.112 -2.4383 -4.836 -4.2525 -2.3339 -1.6409 -4.7998 -6.7342 -6.5856 1.4755 -2.5181 -0.3965 -0.5257 0.9218 -3.3945 -1.6211 3.2245 -2.8988 -1.2897 0.7483 -2.205 1.4807 1.5102 2.7316 1.9818 -1.3475 -0.2972 0.2185 -1.3184 -0.4412 -2.1628 -0.2605 -1.371 0.9741 -0.3463 0.8099 2.1397 0.6521 2.0531 1.7657 -0.5658 -1.7267 1.0729 -1.7966 -0.3777 -1.4574 -0.2145 4.4131 -1.7351 -1.5171 -1.2184 0.7651 -0.001 1.7607 1.2629 -1.8988 -0.797 -2.4341 -2.016 3.0502 -3.9128 2.295 2.4874 -2.6527 -1.8917 1.4116 1.218 -2.3079 -0.9201 5.2426 4.4082 4.6206 -1.1379 -0.7112 -2.4344 -2.0996 -1.0625 1.2949 0.3011 -0.1319 -0.6088 0.9797 2.1429 2.3187 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053B96900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.8426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 122.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10842077 115 17395578290467231980 12156800 1 14941877342590499053 13947930 73 17895758537750092867 15264996 55 18044945575686710138 15351339 4 17332251304074743500 20764821 26 18046660903824504746 25019877 29 17060336374524691158 392239 28 17489010661137567200 463206 1 18052275173410324957 469060 322 18262814959949359273 56638632 33 18196084676078950651 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 818.1 9.14 7.98 3.26 11.56 3.27 -1.61 3.61 -5.6 -1.13 0.85 -0.73 -1.72 -1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1759.957 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 453.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 18 13 41 34 32 7 39 16 26 14 20 27 56 46 35 6 25 49 10 2 58 17 4 33 43 22 37 44 42 9 53 8 21 3 29 19 23 11 36 24 52 15 45 57 47 5 40 54 55 12 31 38 48 50 30 28 51 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.46 10 -0.57 11 -0.65 12 -0.65 13 -0.57 14 -0.57 15 -0.73 16 -0.73 17 -0.99 18 0.14 19 0.56 2 -0.56 20 0.28 21 -0.14 22 0.51 23 0.08 24 0.08 25 0.03 26 -0.15 27 -0.17 28 0.08 29 0.14 3 -0.36 30 0.03 31 0.23 32 0.06 33 0.71 34 0.49 35 0.36 36 0.57 37 0.28 38 0.57 39 0.06 4 -0.68 41 0.36 42 0.33 43 0.66 44 0.66 49 0.15 5 -0.23 50 0.4 58 0.37 6 -0.36 62 0.37 7 -0.57 70 0.36 71 0.36 72 0.5 73 0.5 8 -0.57 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 24 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 donor 1 16 donor 1 17 cation 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 11 13 43 anion 3 12 14 44 anion 5 2 18 19 20 22 rings 5 27 29 30 32 34 rings 5 3 18 19 21 23 rings 6 21 23 24 25 26 28 rings 6 5 24 25 27 30 33 rings 44 6 6 0 0 0 0 0 1 40