67239 -OEChem-06181319253D 44 47 0 0 0 0 0 0 0999 V2000 3.2491 -1.4089 -0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 3.2487 0.5895 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 2.0930 -0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7554 -2.6745 0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1350 1.4674 -0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -0.1626 0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 0.7761 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 0.3156 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -0.3183 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 -1.0264 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 0.9384 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 1.9971 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 -0.2853 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 2.0609 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 0.8870 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6585 -1.8491 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 1.0193 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 0.0842 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 -1.2597 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 -0.3903 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 -1.6406 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 0.6572 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2966 0.4483 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9572 -1.8493 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8164 -0.8048 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -3.5082 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5335 1.1846 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 2.8755 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -1.1732 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 1.9303 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5684 -2.8910 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 0.5153 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8048 -1.8589 -0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1434 -0.9707 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 1.6528 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 -2.8233 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 3.1388 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8760 -1.0361 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7569 -2.9233 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 -4.0271 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -4.2542 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0499 2.1063 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8890 0.9183 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7919 0.4269 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 2 37 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 13 2 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 67239 > 0.8 > 3 16 7 19 18 5 13 9 20 11 1 10 6 14 17 8 4 12 15 2 > 36 1 -0.28 10 0.14 11 0.09 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.53 20 0.12 21 0.08 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.45 38 0.15 4 -0.36 5 -0.36 6 -0.55 9 0.14 > 5 > 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 6 20 21 22 23 24 25 rings 6 7 9 11 12 13 14 rings 6 8 10 15 16 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 000106A700000003 > 99.0702 > 50.949 > 10 15 18270671065984418048 10835480 77 18340200886088660336 11045977 3 18342736347069494792 11315181 36 17988927781986279177 11456790 92 18059309742479849451 11524674 6 17775565347019101311 11578080 2 16557041589343168234 11719270 70 18272087180567788334 11796584 16 18040998462118050074 11963148 33 18411414021443853766 12516196 113 18272369776224598704 12596602 18 13110967495957169510 12643181 29 18334572442989515658 12760667 363 18343584027484798569 12838862 33 18337935831889283235 12916748 109 9223231849597124486 13402501 40 18411420609168610014 13685833 64 18410015450440358019 14341114 176 18412548729921288456 14420673 8 18407763646733002387 15183329 4 18334854987755532809 15361156 5 18114188591412590420 15537594 2 17458339728187302547 15927050 60 17405998353621514913 16087824 20 18338800005528045821 17492 89 17977386367333430371 20642791 13 17987245421611109297 21065198 57 18267021842109361745 21133410 171 17116011339846398730 21236236 1 18271246006695868649 21267235 1 18411144636018228952 21279426 13 18408885101258756519 21623969 137 18060703875335877526 21792934 111 18272076172777436592 22224240 67 16486966294099221998 23522609 53 18122940661200349624 23559900 14 18340762741067865081 249057 3 18408040719510425597 3004659 81 18186802483095612384 335352 9 18410292510665377285 3383291 50 18188775067234046579 3633792 109 18271241621982262593 4015057 19 18199175369163600257 4017518 198 17203895154283192502 4073 2 18114747147978523466 4214541 1 18409167744830393001 4325135 7 18261116283979330108 437815 12 18343864411619210193 465052 167 18273500074610235502 5104073 3 18271250524695035473 559249 180 18335420179856280515 59755656 215 18410013191789077574 6009941 240 18040156223031041371 6138700 20 18410011010230319743 6371380 46 18409724054722261225 9709674 26 18120657087671418947 999808 66 17967827080266027571 > 521.32 18.85 2.88 0.72 0.35 0.77 0.01 2.79 -1.33 1.47 0.23 0.14 0.04 1.43 > 1166.557 > 278.6 > 2 5 10 $$$$