60193884 -OEChem-05072405113D 79 83 0 1 0 0 0 0 0999 V2000 -0.3627 1.2185 0.9847 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 1.4052 -0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 5.2272 -1.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -1.8981 -2.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 1.6305 -1.7519 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 1.7108 1.0797 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0242 -1.4487 -1.8625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 1.9011 -0.9908 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9535 1.2478 0.4168 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1454 1.1734 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8806 2.0219 1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 3.0079 -2.1526 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2406 1.9092 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -0.5199 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 0.8885 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -1.2170 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 0.2128 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 -0.5807 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 -2.5943 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 0.1062 2.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9293 -2.7069 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 3.8505 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 3.0285 -3.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 0.4074 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1549 2.7534 1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -1.1772 -3.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2680 -0.6597 1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 -3.7577 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 0.7265 3.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -3.9257 -1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 -0.1926 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 -0.0461 3.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8954 -4.9839 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 0.6496 3.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 -5.0644 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6761 -0.7737 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.1685 1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -1.3304 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1837 -0.7253 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0325 -1.3061 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 2.9447 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 0.2104 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 1.3363 -2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.1031 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 1.8399 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 3.0930 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 3.4319 -2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 2.2722 -2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 2.5926 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 0.9078 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 0.4648 2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 -0.7577 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 3.7321 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 3.6083 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 2.7255 -2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 2.3666 -4.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 4.0399 -3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -0.3276 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 0.4769 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 2.8402 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 2.5721 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 3.7267 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 -1.9599 -3.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 -0.2203 -3.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -1.1839 -3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9947 -1.1912 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 -3.7114 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 1.2741 4.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 -3.9974 -2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8799 -5.8824 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 -0.1072 3.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 1.1321 4.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -6.0266 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 5.7303 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 -0.8193 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2135 0.2809 2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1599 -0.7064 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8993 -1.7364 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 -2.2322 -2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 74 1 0 0 0 0 4 38 1 0 0 0 0 4 79 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 33 1 0 0 0 0 28 67 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 60193884 > 1 > 1 56 24 2 41 19 7 51 57 34 54 9 17 25 28 49 10 42 21 22 14 16 36 32 20 18 4 15 43 46 3 44 39 30 48 59 23 53 50 29 58 6 47 26 37 40 11 5 33 55 52 31 38 35 45 13 27 12 8 > 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.53 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 79 0.45 9 0.28 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 03967C5C00000001 > 125.6593 > 55.911 > 10290309 65 18194690272171718430 10305334 12 17273714077789766003 10928967 22 18334010606150296026 11387372 6 17844830117709793982 11607047 403 18118684315177936553 12156800 1 16376397055362904921 12608794 3 18341625805950040709 13135754 10 17676779668981625441 13690498 29 18260550043817182980 14114206 34 16371548384787454596 14856354 85 17168152195489464544 14950920 106 17916586591194434538 15361156 5 17749382715671914764 15484559 13 16957566985545113333 20764821 26 17605844835561873050 22907989 373 13985202467241386011 3383291 50 18335126575743980111 469060 322 18041003972366515746 5080951 261 17678431144658588444 508706 21 18338782482177302278 > 784.76 12.16 5.57 3.76 30.25 2.77 -1.11 4.16 -4.61 -5.42 3.99 -4.61 -1.59 1.69 > 1696.566 > 430.7 > 2 5 10 $$$$