16409811 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 8 7 7 7 7 7 7 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 2 2 2 3 4 4 4 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 19 19 21 21 22 22 23 23 24 25 25 25 26 3 9 32 16 17 20 37 6 16 20 20 26 9 10 12 11 14 27 15 28 29 30 31 16 18 19 15 33 34 23 25 21 35 22 36 24 38 24 39 26 40 44 41 42 43 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 3 -1 2 16 13 5 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 5.3063 -2.2262 -0.9085 3.8284 1.2504 1.6434 3.4473 -4.5345 -3.1706 -5.4597 -2.7321 -5.0326 -0.6935 -5.021 -3.6574 -0.1191 5.1926 -1.0372 -0.886 3.0053 -1.5735 -1.4223 5.7275 -1.766 6.0261 4.813 -6.526 -1.6786 -4.7413 -4.6378 -6.1255 -2.5862 -5.7413 -3.3164 -0.8915 -0.6216 3.4508 -1.8415 -1.5725 6.7952 5.8452 7.0972 5.7777 -2.1838 2.9266 0.1821 0.4538 -0.3244 -0.4656 0.5535 1.75 0.93 1.2142 1.9697 2.5382 -0.4785 -1.955 3.2937 3.5779 -0.5769 -0.2183 -2.5573 -2.6407 0.6672 -3.8449 -3.9284 0.8659 -4.5304 -1.3371 1.935 1.7665 2.7996 -0.9745 -1.0412 -0.524 -0.762 4.1033 4.609 -2.0314 -2.1802 -1.1545 -4.3135 -4.4621 1.0065 -1.4628 -1.156 -2.2766 -5.5329 -1.0747 -0.0258 -0.0989 0.6639 -0.2998 0.301 -0.3911 0.1382 0.0688 0.2319 0.0929 0.1145 -0.1953 0.2561 0.1867 -0.1837 0.5517 -1.4057 1.0041 0.1862 -1.4167 0.993 -0.0303 -0.2174 1.0932 -0.5429 0.2869 0.0411 -0.8175 0.9671 0.1761 -0.038 0.3291 0.2056 -2.3457 1.9525 1.1071 -2.359 1.9269 -0.1481 2.1658 0.9539 0.5882 -0.2259 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FA64D300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 90.8655 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.635 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17691126363184348535 11405975 8 18336259137588132154 12107183 9 18263354812186010090 12788726 201 18192703664754677635 13540713 5 18188202221896474624 13590594 115 17907579478388542203 13785724 45 17616529563232951690 14251757 5 18270685380045194672 14790565 3 18337954489153247145 14866123 147 18410566310146029691 15042514 8 18266178512380364795 15131766 46 16010456775078066332 15664445 248 17336471839471979135 15927050 60 18340484469789279526 17980427 23 17967543363385018469 20101258 96 17834404788313468323 20197701 30 18340765923411543915 21033648 29 18271795809353561880 21120745 212 17904493139878095357 21756936 100 18342447140908980206 23558518 356 18042971067777908802 23559900 14 17477200532366468695 23598288 3 18268991058713152310 3411729 13 18122906430721417915 3610482 184 18188503496276944116 38695281 34 18268144258502360699 5104073 3 18189604112128092016 5219985 13 18339079294113110997 5309563 4 17401490845547882098 5486654 2 18340769334232606109 59755656 520 18410568461828926575 77188 2 17474388457968907343 7808743 9 18338518650630934928 9981440 41 18337115553898247385 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 499.31 13.69 5.56 0.99 13.71 4.6 0.11 -13.27 -1.64 -5.64 0.66 0.38 0.69 -1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1077.126 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 273.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 64 101 39 56 85 87 77 73 37 82 62 12 81 88 19 80 71 42 16 92 58 86 74 41 93 54 100 11 33 35 90 10 22 99 3 89 94 91 84 15 76 45 66 24 53 28 70 75 52 65 50 9 25 102 57 61 18 79 78 6 21 51 4 31 26 83 67 72 47 97 17 55 7 95 5 69 29 98 68 59 20 46 14 40 44 43 38 36 34 60 96 13 2 8 48 63 23 27 49 32 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 -0.15 11 -0.15 12 0.14 13 0.09 14 -0.15 15 -0.15 16 0.57 17 -0.04 18 -0.15 19 -0.15 2 -0.46 20 0.71 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.14 26 0.77 27 0.15 28 0.15 3 -0.49 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.55 40 0.15 44 0.15 5 -0.21 6 -0.21 7 -0.66 8 -0.14 9 0.1 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 donor 1 4 donor 1 7 donor 3 3 5 16 cation 6 13 18 19 21 22 24 rings 6 4 7 17 20 23 26 rings 6 8 9 10 11 14 15 rings 26 0 0 0 1 1 0 0 1 9