754607 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 17 8 8 8 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 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 13 13 14 14 15 16 16 17 17 18 18 19 20 20 15 8 10 12 8 9 10 10 12 24 8 11 12 14 21 22 13 23 15 16 20 25 17 18 26 19 27 19 28 29 30 31 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 7 8 12 11 13 23 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 -1.9644 -0.2426 4.265 1.121 2.0213 2.6591 0.3279 0.6451 2.3828 3.0661 -0.9575 1.372 -2.0681 2.522 -2.6168 -2.6473 -3.7013 -3.7318 -4.2588 1.8062 3.3377 1.63 -1.2298 3.4065 3.263 -2.2536 -4.1241 -4.1658 -5.1031 1.9597 1.0596 -0.0346 -1.017 0.1959 3.4053 -0.465 1.7572 1.2177 -0.1897 -1.837 0.4641 1.5798 2.2417 0.699 -2.6327 -0.088 0.6077 -0.9319 -0.2363 -1.0059 -3.7303 -1.8477 -2.2672 2.6 2.4311 -2.3077 1.1986 -1.539 -0.2943 -1.6631 -4.2716 -4.1052 -2.5609 0.5639 0.3743 -0.5267 0.4504 -0.0705 0.002 0.3623 0.7932 0.2607 -0.1197 -0.2279 0.0728 -0.4619 -0.9604 1.3531 -0.7208 1.5925 0.5557 -0.7321 1.3301 1.4637 -0.3791 -0.2136 -1.1882 2.1782 -1.5173 2.5863 0.7424 -1.6593 -0.041 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B83AF00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.8246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11582403 64 15733385368059452005 12236239 1 17988646345854197497 12363563 72 18115302246468217506 12553582 1 18195248802139256214 13140716 1 18120655996369813984 13965767 371 17198864802570654977 14863182 85 18336838549871916470 15375462 189 18060137660864257361 15422964 175 18336550404230453842 15635459 17 18187364333152602683 16945 1 18336547204501242200 1813 80 18127426561187638390 18927931 339 17833266420460457050 200 152 18340198691729065449 20645477 70 18335410301373321663 22112679 90 17560237063129331133 22445834 79 18202283610851157521 2255824 54 18266184009563957260 2334 1 17759807343900932616 23557571 272 16732693957204604453 23598288 3 17560799875711987433 23598291 2 17987805107204347207 238 59 17829004957860760463 2748010 2 18191857925548254260 7097593 13 18200325324870849881 7364860 26 18411143558166002104 77492 1 17988368190750316353 81228 2 17616795653193319288 8272917 22 18410863174532945173 84936 31 18190185765988957893 9709674 26 18334018302425481835 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 385.89 6.9 3.14 1.43 1.94 0.85 -0.64 2.32 1.33 -3.52 -0.76 1.51 0.2 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 818.952 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 214.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 5 6 2 7 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.18 10 0.69 11 -0.18 12 0.62 13 0.03 14 -0.29 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.3 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 0.62 9 0.44 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 7 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 6 13 15 16 17 18 19 rings 6 5 6 7 8 10 12 rings 20 0 0 0 1 0 1 0 1 3