16293812 -OEChem-04262402443D 42 44 0 1 0 0 0 0 0999 V2000 -3.3806 -2.3477 -0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 2.8410 -0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 1.3504 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6742 -2.7733 0.2421 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4846 -2.5884 0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2685 1.5422 -0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6294 -2.0693 0.2077 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8032 -2.1345 -0.2284 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1290 -0.6616 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 -0.0795 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -1.0941 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4013 1.2466 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5741 -3.0913 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 -0.8328 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 0.5012 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 1.5345 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 0.7995 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 0.0693 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 3.6945 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 0.3182 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 -0.6758 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9415 4.7751 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 0.0256 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 -0.3499 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0199 -2.3675 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8764 -0.2691 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 -0.5056 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 2.0342 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3107 -4.1280 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6539 -2.9668 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 -2.9351 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 -1.6622 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 1.6791 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0388 -0.7761 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 3.1325 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 4.1487 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 5.4572 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 5.3518 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0443 4.3332 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6129 -0.8487 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9794 0.5293 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5533 -1.0244 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 20 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > 16293812 > 0.8 > 5 26 23 24 14 13 19 11 17 21 6 18 20 12 1 28 10 2 8 4 22 16 3 15 27 7 25 9 > 26 1 -0.36 10 -0.14 11 0.08 12 -0.15 14 -0.15 15 0.03 16 0.08 17 -0.18 18 -0.1 19 0.28 2 -0.36 20 0.24 21 0.08 23 -0.04 24 0.18 28 0.15 3 -0.02 32 0.15 33 0.15 34 0.15 4 -0.52 5 -0.52 6 -0.41 7 0.96 8 0.28 9 0.14 > 5.6 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 5 1 8 9 10 11 rings 5 3 6 20 21 23 rings 6 10 11 12 14 15 16 rings > 24 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 00F89FB400000005 > 67.0825 > 45.857 > 10411042 1 18339361997956181693 10595046 47 18335141990750889548 10616163 171 18411699859520897622 11036077 51 17908421355869889033 11045515 52 18187362147262675685 11552529 35 18338230453829686332 12107183 9 17617093608286099034 12166972 35 17749390428900097492 12293681 160 17981300324250151037 12516196 113 18340205310157662947 12553582 1 18268696376374272703 12788726 201 18334569123179847203 13167823 11 18410008819237966030 13540713 4 17901651985691042573 13631057 29 18410573994184529920 138480 1 15313227331827401425 13955234 65 17693098874565274481 14178342 30 18193258716637132010 14341114 176 18337957783699170380 15042514 8 18410578341018779841 15196674 1 18408602535228776046 15352361 1 18336827584572444279 17492 89 18338233769850699014 17844677 252 18411706452796863284 17857418 61 18408599258131649990 1813 80 17313105267376260079 20286276 3 18196378018076953334 21267235 1 18336271231324922719 21304253 13 18272093825193451201 21673915 165 18408039611129522054 22950370 63 18410859905910001635 2297311 6 18341622528805695604 23402539 116 18343860039774630181 23558518 356 18262811639702385593 23559900 14 18410001139614946597 23845131 108 17619925954894056849 239999 70 18272094920367562982 3004659 81 18040428940537422942 314194 84 18193841681138483567 335352 9 18409727388170537397 3421961 26 18123189275866704929 4073 2 18040721406399144226 4214541 1 18337389327645323748 4409770 3 18262794065704227565 463206 1 18192433197673787647 5104073 3 18269548360968747874 5309563 4 18341049730586949901 7970288 3 18194117641335683215 79837 15 17838058100549711785 9709674 26 18333455343697593786 > 454.6 13.16 4.42 0.7 8.99 4.29 0.03 -10.39 0.69 -3.5 1.32 -0.23 0.14 -0.07 > 979.198 > 253 > 2 5 10 $$$$