1358655 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 35 8 8 8 8 7 7 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 2 3 4 4 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 24 24 24 19 9 11 18 24 14 34 7 9 10 11 25 9 11 12 16 17 13 26 14 15 18 19 27 21 28 22 29 20 20 30 23 31 23 32 33 35 36 37 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 8 9 11 12 13 26 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 -4.0853 0.2354 1.1003 -4.1373 -2.2261 2.2008 2.4265 0.2095 0.8247 3.1926 1.2564 -1.0918 -2.1024 -2.6381 -2.5336 2.8575 4.5394 -3.605 -3.5006 -4.0362 3.8559 5.5379 5.196 -3.4764 3.3603 -1.4715 -2.1161 1.851 4.8561 -4.7911 3.5915 6.5817 5.9734 -2.7407 -3.9894 -3.525 -2.4328 0.7411 0.6836 -3.9248 1.4395 -0.5019 -0.6195 -1.9908 -1.71 -0.3678 0.3455 -2.7283 -1.9551 -0.9235 -0.2292 -0.6343 1.69 -0.0145 0.754 0.3489 1.0431 2.6614 0.9567 2.2947 2.6412 -2.3656 -2.9667 -1.1758 2.0669 -1.0409 1.8107 3.7037 0.6721 3.0509 0.0444 3.0442 3.3816 2.4436 -3.4377 -0.2699 0.3907 1.7461 2.1781 0.0108 0.2059 0.0479 -0.0975 -0.0639 0.2402 0.0131 -0.179 0.9056 -1.4738 -0.2614 0.0584 0.6958 -1.6837 -0.5989 -0.3356 -0.0157 -0.2127 2.1373 0.3063 0.1269 -2.3206 -0.3672 0.2127 -0.7528 -0.489 0.0799 -0.2704 2.7966 3.0148 1.3326 2.402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0014BB3F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.5913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10928967 22 8574445248183833176 11049842 53 15406975210842013591 11370993 144 15647596900946144872 11640471 11 17916877811420245697 11725454 13 17169524399202264199 12390115 104 18264785409619804108 12549972 3 16445594823814557987 12788726 201 17560790027710771783 13103583 49 12973880386327175604 13134695 92 17757543067044391383 13402501 40 17677031487145919557 13544653 18 10591770900088550906 13583140 156 16660912383403116976 13590594 115 17690285902614084274 14468879 13 17531792577096443197 14790565 3 18337685186800370124 14848178 96 18338791316824692420 14950920 106 14056995070534746084 15295992 7 17317039144313797461 15475509 8 17841170865798200246 15842332 3 17916290650842126495 1813 80 17481149998860249630 19784866 34 18411703188078133050 20739085 24 18115603556136533676 21033648 144 18260260871810652926 21033648 29 17969486264571140148 21033650 10 17487367978081507128 21713013 43 14548730750867210109 21756936 100 18060147556410917435 21864079 5 18200323099961817401 22122407 14 17907031582079138313 23559900 14 16155112668950210778 27216 239 17968377952454497843 283562 15 18121497126892140451 312425 83 17060073548622948772 314194 84 9439399147095557244 350125 39 18120378906496839219 38570 142 18056788488279793728 4169191 19 18196086875841782256 474 4 18411138021826712978 4921388 177 14620801522044130485 5104073 3 18189048871609266608 6034566 193 18044674219752856460 6328613 192 18265339585667969252 633830 44 18272100374432443470 7288768 16 18261407645295529809 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 466.41 10.88 3.14 2.02 8.01 1.65 0.8 -8.58 1.96 2.03 -0.83 -4.89 -1.24 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1008.368 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 261.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.11 10 0.12 11 0.62 12 -0.18 13 0.03 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.11 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.53 6 -0.18 7 -0.43 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 7 8 9 11 rings 6 10 16 17 21 22 23 rings 6 13 14 15 18 19 20 rings 24 0 0 0 1 1 0 0 1 11