5746 -OEChem-03282414053D 42 45 0 1 0 0 0 0 0999 V2000 1.1403 -1.6348 -2.0164 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 1.0514 -0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 -1.9766 0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 2.7847 -0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4997 2.4464 1.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8081 -1.6752 1.6897 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 -1.6931 -0.1926 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.7482 2.7597 -0.0441 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 1.4958 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -1.7408 0.2352 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9053 -1.1554 -0.6920 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2531 -2.8313 1.0077 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2115 -2.8522 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 0.3904 -0.7317 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3213 -0.6944 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 0.4936 -0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 1.2122 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -0.8722 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 1.7088 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -1.0216 -2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 0.3694 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 1.5763 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9904 0.1308 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 1.7281 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -1.9216 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.7853 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 -1.0465 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -3.7653 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -2.7889 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 0.7980 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 0.9351 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 2.2742 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 -0.7959 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -0.1209 -3.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -1.7203 -3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 1.0398 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0149 -0.3093 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4825 -0.5599 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7246 2.7985 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 3.6113 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 0.8917 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 1.9201 0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 24 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 24 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 5746 > 0.8 > 1 5 3 4 2 > 31 1 -0.56 10 -0.04 11 0.74 12 -0.04 13 0.46 14 0.14 15 0.11 16 -0.12 17 0.28 18 0.54 19 0.54 2 -0.43 20 0.28 21 -0.12 22 0.11 23 0.14 24 0.78 25 0.1 26 0.1 27 0.36 3 -0.57 39 0.4 4 -0.57 40 0.4 41 0.37 42 0.37 5 -0.57 6 -0.68 7 -0.84 8 -0.9 9 -0.8 > 4.6 > 13 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 cation 1 8 cation 1 8 donor 1 9 donor 5 7 11 14 15 16 rings 6 15 16 18 19 21 22 rings 6 6 7 10 11 12 13 rings > 24 > 4 > 0 > 0 > 0 > 0 > 1 > 42 > 0000167200000001 > 90.3358 > 66.214 > 10948715 1 18271805791215616626 10967382 1 18334862701627650335 1100329 8 17615124821037548699 11578080 2 17097476614732263286 11725454 13 17916299614391075626 12633257 1 18045201765942255776 12716301 132 17753359709084627482 12788726 201 17249509716884402166 13140716 1 18119814608467071057 13544653 18 12180111069631751296 14178342 30 18186809088618131137 14223421 5 18261951821741210097 14787075 74 18129377266999106929 14790565 3 18189907589252445797 16945 1 18120662584659826118 18915476 22 17345776147489227366 19591789 44 18408318874477286490 19784866 170 18334576866964008113 20559304 39 18044664096441008363 20691752 17 17822018566725765829 20905425 154 18411979165311990932 21452121 103 18342461413174956105 21524375 3 18271522108562457660 21756936 100 18196075854612062648 22182313 1 18410020922856460229 2334 1 18336273413690282231 23402539 116 18196083576377750327 23559900 14 17982170015807584487 2748010 2 18337404789648785367 34934 24 18410570708851111663 350125 39 18263082128400549472 427121 178 18409174332819621386 4340502 62 18411143567225448283 5104073 3 18263092020459572689 5265222 85 18195817495587338404 58807428 26 18334571382116470810 59755656 215 18343310253606080564 7097593 13 17392191824840201443 7364860 26 18267021665609650534 81228 2 17476609428348910928 > 444.64 7.27 3.37 1.44 1.77 0.07 -0.68 -4.71 1.99 -0.86 0.8 -1.46 0.48 1.16 > 976.142 > 241.8 > 2 5 10 $$$$