4419296 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 35 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 14 15 15 16 16 17 17 19 19 18 14 18 11 9 12 9 10 11 11 12 23 9 12 13 15 20 21 14 22 16 19 24 17 25 18 26 27 28 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 8 9 12 13 14 22 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 5.4981 2.8253 -4.7005 0.3204 -1.266 -1.981 -2.7188 -0.3707 -0.6187 -2.3024 -3.0588 -1.4593 0.8947 2.1032 -2.372 2.7704 3.9281 4.0774 -1.5697 -1.5186 -3.2353 1.0776 -3.4982 -3.1286 2.465 4.6109 -1.6747 -0.799 -1.5732 0.1025 -0.0484 -0.9346 3.3566 -0.538 1.632 1.2364 -0.1768 -1.9186 0.333 2.1894 1.6721 0.9286 -2.7621 0.7941 -0.0215 -0.4645 -3.8068 -2.2857 -1.988 2.7072 2.2536 -2.5269 1.2456 -0.2653 -4.387 -4.1 -0.7824 -1.2037 0.1764 0.5712 -0.6935 0.3927 -0.2454 -0.0655 0.3293 0.7757 0.1143 -0.3678 -0.1534 0.0927 -0.4537 1.2698 1.1133 -0.1825 -0.6875 1.4499 1.3407 -0.4381 -0.4442 -1.1974 2.2054 1.9177 -1.5978 0.0166 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00436EE000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.6298 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18408326566700793242 11552529 35 17487619855968770842 12236239 1 17240485767589444736 12346177 29 18341323491702462551 12500047 106 18265610975427868412 12553582 1 18190746525430235538 12555020 224 18412256238438256319 12633257 1 17916883373123520618 12715332 25 18412829109881857195 13083527 12 17332219400777801489 13140716 1 18264207087773014145 13402501 40 18201166434076238734 13544592 145 18273216378623918002 13583140 156 14764346067421585186 13862211 1 18335416894385504315 15042514 8 18408891767275028587 16752209 62 18187635865237857353 16945 1 18335698330095884793 17492 89 17979075208092238519 17804303 29 18410575054925784320 18186145 218 16226323836892676242 19141452 34 18271810163466158011 19591789 44 18194682570777754979 20510252 161 18341326691348032145 20645476 183 17022912237051237009 21267235 1 18334022691939677699 21452121 199 17477186701991812779 21634736 98 18041285464796837004 23184049 29 18264201581603880304 2334 1 17974851979903378937 23402539 116 18342449344907834685 23557571 272 18271810086409986668 23559900 14 18412262852956969004 2748010 2 18120086436541033353 4340502 62 15482675689035096189 474 4 16372154272278572852 559249 180 17971470698681351146 59755656 215 18263924350318530871 81228 2 18336262465486316145 9709674 26 18342450465656882812 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.95 8.92 3.35 1.03 7.06 1.74 -0.07 3.39 0.35 -2.9 1.02 0.74 0.02 0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 775.149 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 227 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 7 6 5 4 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.06 10 0.44 11 0.5 12 0.62 13 -0.11 14 -0.01 15 -0.29 16 -0.15 17 -0.15 18 0.1 19 -0.3 2 -0.08 22 0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.38 4 -0.57 5 -0.57 6 -0.42 7 -0.49 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 8 1 1 hydrophobe 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 2 14 16 17 18 rings 6 6 7 8 9 11 12 rings 19 0 0 0 1 0 1 0 1 3