68357513 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 83 84 85 86 87 88 89 90 8 8 8 8 8 8 8 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 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 1 1 1 1 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 20 21 21 22 22 22 23 24 24 25 25 25 27 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 36 36 37 37 38 38 39 39 40 40 42 42 43 43 44 45 46 46 46 13 19 21 30 18 26 29 26 35 41 46 14 15 18 16 25 26 23 35 68 44 45 13 14 17 47 16 48 49 50 21 22 51 52 53 54 55 56 20 20 23 24 57 58 59 60 61 27 28 62 63 64 65 28 66 67 31 32 33 34 69 70 71 72 73 74 75 76 77 78 79 37 38 36 42 43 39 80 40 81 41 82 41 83 44 84 45 85 86 87 88 89 90 1 1 1 1 2 1 1 2 2 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 2 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 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 12 13 14 17 47 1 1 13 1 16 12 48 2 1 15 8 22 21 51 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 -1.2828 4.3581 1.4807 -3.5486 -3.8665 -2.9321 8.8535 1.534 -2.7042 -2.7623 -7.2948 0.0749 -1.1483 1.3762 2.1596 -2.4648 0.2739 1.2017 -0.7742 0.4461 3.4995 1.2197 -1.5081 0.9394 -2.1785 -3.4125 -1.0059 0.2154 -4.2601 5.6173 -3.5222 -4.2878 -5.6791 6.4767 -3.3828 -4.7415 6.2352 7.517 7.0341 8.316 8.0746 -5.2216 -5.5367 -6.4933 -6.7943 9.8996 -0.0553 -1.0184 2.2577 1.4198 2.3365 -3.2983 -2.5005 0.5338 1.0968 -0.6017 3.9635 3.407 1.0787 0.2308 1.6181 1.8814 -1.3342 -2.961 -1.9239 -1.5524 0.595 -3.1879 5.4841 6.097 -3.8521 -2.4401 -3.686 -4.8192 -3.2698 -4.7731 -6.3283 -5.7605 -6.1089 5.4262 7.7144 6.8409 9.106 -4.6321 -5.2307 -6.9136 -7.4561 9.5031 10.6398 10.4173 0.2959 1.5438 1.4518 3.6035 1.5558 -4.387 -2.5913 1.1934 1.7031 -2.0425 -3.0127 0.6319 -0.0898 0.3429 2.493 0.298 0.228 0.8129 -0.6606 -0.4382 2.5754 3.6028 -1.8188 -1.3796 2.5619 2.2411 -2.7651 -2.5465 4.207 1.5734 3.8897 5.7135 3.6406 0.4673 -3.2701 -3.1815 -0.8526 0.7593 -1.8804 -0.2685 -1.5883 -4.213 -2.0657 -4.0813 -2.0302 -2.222 1.712 -1.1754 0.506 -0.7129 2.613 -0.2205 -0.0026 -0.8343 0.7996 0.3894 3.5444 2.5094 3.6347 3.495 4.5788 -1.2175 3.1468 3.2761 1.9958 -3.6627 -3.278 -1.2112 1.4391 2.547 4.5626 4.0183 2.8792 6.2486 6.1144 5.9405 4.266 2.6314 3.6133 -1.0913 1.7832 -2.9067 0.0286 -5.0979 -1.2423 -4.8572 -1.1851 -1.7764 -1.5786 -3.1425 0.2086 0.2197 2.503 -0.6789 0.2851 0.7087 -1.153 0.1828 -1.726 0.7384 -1.2439 -1.7937 -1.1716 -1.0095 -0.0351 -1.8451 -3.2594 1.4885 1.0459 1.6885 0.693 0.4179 1.3123 2.5964 -2.7985 -0.6295 2.2053 2.8448 0.4081 0.8763 1.7079 0.1598 0.4348 0.338 0.4777 -0.1186 0.7191 -0.5441 0.2183 -1.0449 -0.6637 -0.9181 0.1189 -1.4523 -0.4616 -2.0504 -1.7428 -1.2873 -1.6422 -0.7192 -1.1112 -1.3649 -2.8967 -3.3326 -3.7029 -3.8868 0.4687 1.7806 1.502 -0.0413 0.1192 3.1136 -2.4281 -3.0777 -3.6933 2.4752 3.5526 0.3446 1.9572 0.7178 2.5084 1.5868 2.0908 0.9535 0.0928 -0.7964 1.0592 0.8461 -0.5733 1.4047 -0.8506 0.5184 -1.7261 -1.1326 0.7543 -2.0836 -0.3022 -2.9691 -1.5627 -2.3395 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04130D8900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 170.3389 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.904 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17967527986985321322 11828042 74 18269570360144594556 12608794 3 14620511280685884073 12857493 111 18339078310391338225 12977781 61 17845110479445684150 13782708 43 18270683202744682366 14068700 675 18189606327840755093 15274700 242 13326586128574366413 15927050 60 18263640662921758713 16090146 7 17168145688519117931 19311894 1 18410288095044280480 21792965 25 17916035572765975377 21814621 53 17845923079396120248 22889206 1 17474667252812575005 437795 70 17895190060748273994 563151 40 18115027407199713264 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 885.65 21.84 6.69 2.46 49.39 2.98 -0.25 -16.25 -10.37 -15.15 0.55 0.17 -0.57 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1877.208 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 490.8 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 50 9 19 16 38 13 47 20 43 28 21 41 51 6 52 48 32 57 46 49 54 31 55 23 10 39 29 59 26 33 30 7 2 17 56 22 24 53 25 12 44 15 42 58 34 4 37 36 27 45 18 35 8 3 14 11 5 40 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.36 10 -0.55 11 -0.62 13 0.28 14 0.3 15 0.3 16 0.3 18 0.54 19 0.08 2 -0.56 20 0.09 21 0.28 23 0.12 24 -0.15 25 0.3 26 0.78 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.42 34 -0.14 35 0.54 36 0.09 37 -0.15 38 -0.15 39 -0.15 4 -0.43 40 -0.15 41 0.08 42 -0.15 43 -0.15 44 0.16 45 0.16 46 0.28 5 -0.57 6 -0.57 62 0.15 66 0.15 67 0.15 68 0.37 7 -0.36 8 -0.66 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 9 -0.66 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 12 1 1 acceptor 1 10 donor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 29 31 32 33 hydrophobe 6 11 36 42 43 44 45 rings 6 19 20 23 24 27 28 rings 6 34 37 38 39 40 41 rings 46 3 3 0 0 0 0 0 1 2