71267819 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 8 8 8 8 7 7 7 7 7 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 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 20 20 20 21 21 21 11 13 10 28 12 29 14 31 11 15 16 16 17 15 19 18 20 32 18 19 11 12 22 23 13 24 14 25 26 27 17 30 18 33 21 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 10 2 12 11 22 2 1 11 1 5 10 23 1 1 12 3 10 13 24 3 1 13 1 12 14 25 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 -2.2688 -1.9673 -4.695 -3.1591 -0.2745 1.8035 0.1754 4.1914 2.5648 -2.5392 -1.7771 -3.9003 -3.5602 -3.4936 0.5378 0.5316 1.8219 2.8575 1.2611 5.2959 6.5943 -2.5715 -2.0155 -4.4281 -4.2724 -4.4567 -2.72 -1.1425 -5.5308 0.137 -3.1234 4.3583 1.0633 5.3488 5.173 6.5833 6.7609 7.4413 0.1313 -0.6012 -0.5132 2.7493 -1.1464 -1.953 1.1802 -0.1683 1.5732 -1.3597 -1.1229 -0.8042 0.405 1.7454 -0.0899 -2.2426 -0.6109 0.2738 1.9402 0.6986 -0.0848 -2.4088 -1.8924 -1.5471 0.4855 2.0017 1.7509 -1.0425 -0.1346 -3.22 3.5938 -1.1497 2.9873 1.5035 1.1581 -0.8871 -0.5423 0.5729 -1.1898 1.6922 1.3901 -0.831 -0.5361 -0.5133 -0.0024 0.0852 0.3029 0.6309 -0.6709 0.262 -0.6072 0.1113 -0.2372 -0.6927 -0.2279 0.0554 0.2593 0.371 0.3482 0.9392 -1.416 -0.3498 -1.4369 0.5626 0.8842 1.9569 1.0685 -0.9345 -0.3502 -0.109 0.4623 -0.371 1.3585 1.0938 -0.6329 0.5665 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043F75EB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.4689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.743 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18188493583260536563 10608611 8 18410293571575020749 12077114 3 18408318882856152885 12236239 1 17132120138838268447 12403259 226 18055626480556221169 12403259 415 18201994456457526472 12507557 5 18342739653977996033 12633257 1 18188789343403657563 13140716 1 18125443256832647650 13288520 33 15719389551104395258 13583140 156 17531511161737454279 13675066 3 18343018934748638130 14466204 15 18411130312861778136 14790565 3 18410857690044948204 15196674 1 18340765940733695094 15219456 202 18410295766097807999 1601671 61 18411698764752538932 16945 1 18341046401897891295 18186145 218 17917998316695235430 19049666 15 18189903024239539451 19784866 170 18410009901790919910 200 152 17917705834107832839 21033648 29 18130491007774433432 21279426 13 18268994177154542110 21524375 3 18130226081000849599 22182313 1 18271536282117954886 23402539 116 18187359978509431959 23493267 7 18187076252558064056 2748010 2 18270123379205400591 350125 39 18055634172742934687 5104073 3 18264491689174615258 7226269 152 17917991690046209200 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 383.79 10.5 2.15 0.98 11.91 0.56 0.2 1.82 2.22 -1.05 -0.4 -0.91 -0.12 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 820.631 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 209.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 30 9 27 6 14 24 4 3 31 5 19 25 15 12 17 20 8 23 28 21 10 13 7 16 29 26 18 22 2 11 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.56 10 0.28 11 0.54 12 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.68 20 0.37 28 0.4 29 0.4 3 -0.68 30 0.15 31 0.4 32 0.4 33 0.15 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.87 9 -0.62 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 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 9 19 cation 5 1 10 11 12 13 rings 5 5 6 15 16 17 rings 6 7 9 15 17 18 19 rings 21 4 3 1 0 0 0 0 1 3