929386 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 8 8 8 8 8 7 7 7 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 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 11 11 11 12 12 14 14 16 16 17 17 18 18 19 19 20 21 22 22 10 13 15 8 8 10 11 13 13 15 26 19 10 12 15 18 23 24 14 25 16 17 20 27 21 28 22 29 20 21 30 31 32 33 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 9 10 15 12 14 25 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 -0.2878 -4.948 -2.5402 5.5416 5.447 -2.6162 -3.7019 4.9495 -1.31 -1.3277 -2.6846 -0.1282 -3.8311 1.1905 -2.5438 1.853 1.749 -2.7529 3.6766 3.1035 2.9993 -1.8377 -3.5795 -1.8232 -0.0735 -4.5729 1.4167 1.2311 -3.6077 3.6018 3.4149 -1.9479 -0.9685 0.8275 0.5106 -3.2685 0.5964 1.1402 0.7097 -1.3448 0.6021 -1.269 0.1781 2.126 -1.8748 0.0059 -1.2325 -2.0737 -1.2334 -0.6355 2.9898 -0.0191 -0.6233 -0.0253 3.9135 2.3096 2.3925 -2.932 -1.8597 -1.7005 -0.6338 2.8609 -0.6376 0.4356 4.5121 4.0871 -0.3391 -0.4275 0.5304 -1.2246 0.9001 -0.4253 0.0405 -0.1183 0.1028 -0.2392 -0.7716 0.2886 -0.2854 0.1833 0.2495 -1.0348 1.3037 0.4499 -0.0161 -1.1351 1.2035 0.7648 -1.3773 -1.3958 0.5392 0.1383 -1.9139 2.2592 1.109 -2.1011 2.0959 1.6624 0.1401 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000E2E6A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.1727 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.829 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18201990041177930563 10411042 1 17831583450294493827 10498660 4 18267018362605993013 10646746 165 18410011022940959998 10670039 82 18336273345266607804 10937287 8 17906735804481445137 11640471 11 17676209026583124986 12107183 9 17757539769173724666 12173636 292 18266740173764060605 12236239 1 17313099778587539522 12390115 104 18199198295430313025 12596602 18 17095242553149444864 12788726 201 18340198605861517745 13140716 1 18263651838959549083 13965767 371 17391635475745046660 14251764 75 17767975229406449497 14739800 52 18265874974436048432 16988056 13 15449993418226612629 1741750 31 18337953363850794602 20510252 161 18340767027624256065 20645477 70 16988570052842642038 221357 26 17989203720391754144 22182937 141 18342183215232457976 23402539 116 18335414729416389366 23557571 272 18338242668690393222 23559900 14 18411142411932551926 283562 15 18338232662265575201 4340502 62 15936415499134421275 469060 322 18042990773077132097 474 4 17023191560792638414 5104073 3 18261956224066871546 5486654 2 18410289195319850701 633830 44 17840019646536674461 7808743 9 18409732816239689480 9981440 41 18334010566735883363 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.46 9.78 3.27 1.06 9.18 1.94 0.02 3.45 -1.15 -4.31 0.84 0.86 0.09 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 877.593 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 223.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.62 11 0.44 12 -0.18 13 0.69 14 0.03 15 0.62 16 -0.15 17 -0.15 18 -0.29 19 0.13 2 -0.57 20 -0.15 21 -0.15 22 -0.3 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.52 5 -0.52 6 -0.42 7 -0.49 8 0.91 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 6 14 16 17 19 20 21 rings 6 6 7 9 10 13 15 rings 22 0 0 0 1 0 1 0 1 3