4183496 -OEChem-04162407163D 43 45 0 0 0 0 0 0 0999 V2000 4.6092 3.4521 0.0383 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 -3.4523 0.0136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 1.3861 -2.1008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6963 -1.3710 -2.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6894 -1.9587 2.3116 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2061 -2.9222 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6737 1.9411 2.3334 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.1963 2.9142 1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 0.1470 -0.6046 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 -0.1404 -0.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 0.0034 -0.5826 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7274 -1.8950 1.5087 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.7148 1.8833 1.5263 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6404 0.7275 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6541 -0.7261 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 0.0755 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -0.0646 -1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 0.7804 -1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 -0.7729 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 -0.5244 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 0.5223 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 1.8835 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 -1.8868 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2123 -0.6204 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2000 0.6116 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 0.0825 -2.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 -0.0639 -2.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 0.0112 -3.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 1.7874 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7756 0.5354 1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2560 -1.7974 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7601 -0.5482 1.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 -1.4148 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6884 1.4121 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 -0.1209 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3167 0.1182 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 0.0949 -3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -0.0721 -3.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 0.0145 -4.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7212 2.6787 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6082 0.4989 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7037 -2.6919 1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5901 -0.5169 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 13 2 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 35 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 36 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 22 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 15 23 2 0 0 0 0 16 26 1 0 0 0 0 17 27 2 0 0 0 0 20 24 2 0 0 0 0 20 33 1 0 0 0 0 21 25 2 0 0 0 0 21 34 1 0 0 0 0 22 29 1 0 0 0 0 23 31 1 0 0 0 0 24 30 1 0 0 0 0 25 32 1 0 0 0 0 26 28 2 0 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 29 30 2 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 31 32 2 0 0 0 0 31 42 1 0 0 0 0 32 43 1 0 0 0 0 M CHG 4 5 -1 7 -1 12 1 13 1 M END > 4183496 > 1 > 3 11 1 10 8 9 4 12 7 6 5 2 > 43 1 -0.18 10 -0.55 11 -0.62 12 0.91 13 0.91 14 0.09 15 0.09 16 0.43 17 0.43 18 0.54 19 0.54 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 0.18 24 0.13 25 0.13 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 0.15 35 0.37 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.55 > 8 > 13 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 1 9 donor 6 11 16 17 26 27 28 rings 6 14 20 22 24 29 30 rings 6 15 21 23 25 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 003FD5C800000003 > 116.6087 > 66.137 > 10 15 17775010132401337053 10554248 39 14476693965751172652 10883706 89 18270683048051805246 11062273 23 16010696219056899965 11475781 23 13830130611819787556 12342043 65 17676754402426936492 12422481 6 18040712588884260486 13008946 62 17172669196681246860 13533116 47 18187080689844979344 13553643 44 16950568722952060090 13782708 43 16805594902061581572 13878862 14 14907907042240619292 14123256 34 15646772284120053044 14294032 229 16702015439422132252 15326921 28 18190459360524294973 15684393 108 8430311325460366153 16096371 109 16199879367091355030 19246450 95 18129089039974792524 21033648 29 15626223563170110030 21130935 74 18041281066344189867 21585482 310 15791738494164542643 21682296 61 16153426177569668511 22033318 11 18343027674812771240 22864921 267 18337677404119001090 2303208 19 17168132447588351774 23559900 14 11675440833631494799 23569943 247 17095794439193603651 249057 25 17773580797018087061 2748736 6 15769776853200653665 2838139 119 13470424248283212823 312425 54 18335139816780298906 3504750 166 18186796994212181303 3663271 9 18338796822613706258 3862424 121 12108086482496731377 3918712 181 15841548600517953712 397638 26 17561085791252579999 3991529 202 18192997006530861794 44249763 50 14261057801214623244 504843 32 15769773585474653141 5104073 3 18410856598294495444 5364581 5 17985836058663983521 5470011 282 9727631700822445457 59682541 52 9727366731484050892 636775 8 15068620449390971634 6712543 237 18409166619185620651 86090 222 17458346300142004178 9980921 177 18198917915453699379 > 602.16 24.87 2.93 2.76 0.34 0.03 1.68 0.12 -23.04 0.05 -1.72 -0.06 -0.03 -3.75 > 1299.963 > 331 > 2 5 10 $$$$