51378920 -OEChem-04262415063D 50 52 0 0 0 0 0 0 0999 V2000 1.6060 1.1926 -0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 3.0299 0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1235 -1.9309 0.0222 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5910 -3.4956 -0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3042 -1.3612 -0.3292 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0518 0.7161 -0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9224 -2.2884 -0.0415 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.3301 -0.3300 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7058 -2.0805 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 -0.8295 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6913 -0.9859 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6888 -1.1013 2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 0.5474 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 -1.6935 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 0.1961 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4627 1.0601 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5705 -1.1806 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 2.0592 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 2.2789 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 1.6602 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 0.6525 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 3.4350 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 3.0333 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 1.0264 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -0.6959 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2514 0.0522 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5648 -1.6703 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9069 -1.2962 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2901 -2.0729 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3848 0.4917 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0350 0.0393 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6756 -2.5637 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9787 -2.8840 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3804 -0.3233 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1362 -1.1532 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6599 -1.9342 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9632 -1.6337 3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4149 -0.2923 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7016 -0.6672 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5577 1.2771 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -2.7680 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 2.1352 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -1.8648 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 0.0100 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 4.4438 0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7512 3.6784 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 2.0686 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5328 -1.0260 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2864 0.3800 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 -2.7111 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 18 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 M CHG 3 3 -1 5 1 7 1 M END > 51378920 > 1 > 1 3 2 4 6 5 7 8 > 38 1 -0.28 10 0.36 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 0.71 19 0.05 2 -0.57 20 0.09 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.13 29 0.45 3 -0.52 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.82 50 0.15 6 -0.55 7 0.91 8 0.5 9 0.5 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 5 1 19 20 22 23 rings 6 10 13 14 15 16 17 rings 6 21 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030FFAE800000001 > 81.1759 > 55.903 > 10258705 36 17969233398836416787 10280341 67 15122130339305580379 10411042 1 18411698751920793772 10864689 126 18113052740610492003 10917259 128 16414650246673643817 10981352 41 17632579331994722590 11273773 42 11602538715367665431 11273773 46 18335135359100013927 11409948 8 18271230692023484314 11456790 92 17846230990439668691 117089 54 18198069071625400726 12107183 9 18270973327954696457 12166972 35 17967536761940689028 12522641 24 17560796706490990792 12592606 108 18341890827429546423 12760667 363 18413386536364989085 13248334 5 18195525024830510488 13533116 47 18271243940568569161 13540713 4 18338496583163451252 13673619 4 18259984868374662892 13685833 64 18409449210605356281 13690498 29 18187078425643074765 13782708 43 18040431126986941529 13955234 65 18055069019703964792 14117953 113 18201720643433472967 14216079 64 18413105061040112415 14251764 18 18060143180108553769 14347424 109 18059574736491274969 14420673 8 18408605872935082891 14866123 147 18269277859586758913 14919807 6 17750498621616641149 14931854 50 17894625924740411130 15183329 4 18341333383581733937 15351339 4 17895750687045735394 15352361 1 18411698768989555404 15510800 12 18187089468351964266 15927050 60 17767400550550703564 16120349 21 18270972232542532073 17134984 74 17313103060338115466 1979834 28 17275111617725193262 20028762 73 18341048511587150694 20165401 70 18270115850713994687 20691028 202 9150583809631958266 21130935 74 18198061581180486291 21267235 1 18410014342333598645 21365058 113 17168431562201943893 21682296 61 18408889551298341347 2303208 19 17749954483440529945 23522609 53 18123504714981640417 23559900 14 18338790229981864201 23569917 315 18265053704171292567 23569943 247 18412261727660044963 25269216 80 14779556725267343467 28498 318 18408880746699793805 3004659 81 18186797006601210612 3103668 31 18041830702696365213 3383291 50 18335137609241501611 3421961 26 18341609365237757544 4073 2 18044093685770282433 439807 62 18334295357453187022 4461854 278 17989490732093649846 46194498 28 17531242919972163084 465052 167 18343303673921846508 5104073 3 17988927772964497464 54039377 194 18411704249689721798 5470011 282 17603875520147273198 5718773 13 18410572851818285130 6138700 20 18409165502799565639 636775 8 18269563746196210502 6712543 237 15626224597914344214 7970288 3 18411416177390081974 9962374 69 18269825566162598231 999808 66 18114473322649861915 > 537.81 24.48 3.54 0.86 10.16 1.04 -0.34 -22.42 0 -5.59 -0.17 1.8 -0.25 0.81 > 1157.235 > 297.2 > 2 5 10 $$$$