441314 -OEChem-03192401343D 31 31 0 1 0 0 0 0 0999 V2000 2.7022 -0.7143 0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 1.9814 1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 3.1484 -0.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -3.0105 -0.2439 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 -0.4130 1.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -0.4497 -0.7570 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5210 -1.0183 -0.5522 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3583 -0.2273 0.4769 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4229 1.2617 0.1209 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0344 1.8330 -0.1608 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7383 0.9613 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 -2.5176 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -0.6331 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -0.2020 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -0.9473 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -0.3510 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 1.4245 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 1.9423 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 1.4130 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 1.0033 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 -3.0754 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -2.7102 0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 -0.1077 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 -1.6891 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -1.6008 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 2.9220 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -0.7846 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 0.8613 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 3.4920 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 -2.9134 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8991 -0.1475 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 441314 > 0.6 > 2 9 6 1 10 4 7 3 8 5 > 19 1 -0.68 10 0.28 11 0.27 12 0.28 13 0.27 14 0.28 2 -0.68 25 0.4 26 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 4 -0.68 5 -0.68 6 -0.81 7 0.27 8 0.28 9 0.28 > 4.2 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 6 6 7 8 9 10 11 rings > 14 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BBE200000002 > 29.823 > 60.934 > 10219947 1 18409728495385979859 11471102 22 18409735049511517531 12423570 1 15542029198717361284 14817 1 16445557547540292461 15490181 8 17836369624124398383 15501101 241 18335989700872125487 15502708 68 18340203098027901027 15775835 57 17702952590019327857 161256 15 18269558234666232502 16945 1 18271796904580056583 193761 8 18050844412519099900 20871998 22 18265057942147913971 21061003 4 18341043017442419930 23559900 14 16828677719096905046 2748010 2 18264181708758696300 3250762 1 17905603307335316180 53812653 11 18341898532136443918 53812654 25 15097875610216130056 81228 2 17473840424209635871 > 253.79 3.83 3.07 0.98 4 0.08 0.03 0.73 1.68 -2.02 -0.48 0.16 -0.25 0.48 > 499.927 > 150 > 2 5 10 $$$$