60192659 -OEChem-04242421353D 84 88 0 1 0 0 0 0 0999 V2000 0.3540 -0.9655 -1.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 1.2899 2.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4922 4.6780 1.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 -1.1025 -0.1078 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3784 1.9310 0.7372 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 1.6297 -0.4672 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 -0.7826 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 0.6674 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8939 -1.3972 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 -1.6215 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6643 1.5142 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1168 -0.5470 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9448 0.8956 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8167 -0.5766 -0.5969 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9944 -1.5175 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1601 0.8893 -0.9836 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0015 1.8690 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -1.5493 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 1.0285 -2.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 2.5376 1.6354 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5424 1.3620 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -2.2545 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5374 0.8419 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9738 -0.4635 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -2.4267 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 -1.5911 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 3.7045 2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 -0.4586 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 1.4854 2.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 0.8664 -1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -3.4953 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -1.8384 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 3.0764 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 -1.4545 -1.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 1.2486 -2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -3.7283 2.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 -2.9012 2.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 -1.0880 -2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 0.2441 -2.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 -0.7757 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2726 0.6912 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 1.1325 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0345 -2.4067 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8158 -1.4996 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 -1.5791 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 -2.6801 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5377 2.5236 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7484 1.6176 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2855 -0.5634 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0074 -0.9813 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9207 0.9247 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8085 1.4910 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -0.5986 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 1.2164 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -2.5554 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 -1.5416 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 2.8883 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 1.5955 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 -1.3421 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2291 -2.6309 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 -1.0404 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 0.6473 -3.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 2.0803 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 0.4988 -2.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 2.9358 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -2.4096 -1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -3.0328 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 3.4181 3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 4.1823 3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4187 1.0768 3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 0.6601 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 1.9225 3.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 -4.1600 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.2029 2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 3.4831 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 3.4761 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 3.3458 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 -2.4978 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 2.2829 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -4.5582 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7593 -3.0832 3.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 5.4123 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 -1.8526 -2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6016 0.5076 -3.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 21 2 0 0 0 0 3 27 1 0 0 0 0 3 82 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 23 1 0 0 0 0 6 30 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 40 1 0 0 0 0 8 11 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 12 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 53 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 54 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 20 27 1 0 0 0 0 20 29 1 0 0 0 0 20 65 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 66 1 0 0 0 0 22 67 1 0 0 0 0 23 24 2 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 31 2 0 0 0 0 26 32 2 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 30 1 0 0 0 0 28 34 2 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 35 2 0 0 0 0 31 36 1 0 0 0 0 31 73 1 0 0 0 0 32 37 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 38 1 0 0 0 0 34 78 1 0 0 0 0 35 39 1 0 0 0 0 35 79 1 0 0 0 0 36 37 2 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 38 39 2 0 0 0 0 38 83 1 0 0 0 0 39 84 1 0 0 0 0 M END > 60192659 > 1 > 1 25 28 37 11 33 32 36 24 27 38 26 22 17 6 31 3 39 16 12 30 40 23 34 13 41 15 18 8 4 29 7 5 2 19 9 35 20 21 10 14 > 38 1 -0.56 10 0.27 14 0.28 15 0.27 17 0.3 18 0.27 2 -0.57 20 0.3 21 0.71 22 0.42 23 -0.24 24 -0.05 25 -0.14 26 0.05 27 0.28 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.26 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 5 -0.66 6 0.05 73 0.15 74 0.15 78 0.15 79 0.15 80 0.15 81 0.15 82 0.4 83 0.15 84 0.15 > 8.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 6 cation 5 6 23 24 28 30 rings 6 25 26 31 32 36 37 rings 6 28 30 34 35 38 39 rings 6 7 8 9 11 12 13 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396779300000001 > 105.8347 > 50.837 > 10165383 225 17603588552060651222 10675989 125 18337672013729497888 12166972 35 17203331156631315747 12788726 201 18269275656041052665 1361 2 17676496080944160060 14114211 68 17822022994916864774 15183329 4 18411979140634242845 15439362 3 17899989527366570660 19319366 153 18187917391928768690 21792965 302 18412828010402696468 23559900 14 17417245567594820255 2818148 4 17771357378728283018 404807 78 17242185754210815475 513532 50 17917417778640091554 57527306 92 17917703643453024496 6086070 43 18202277035852261493 70251023 43 18202006486702853786 > 770.05 15.09 4.2 2.85 31.3 0.53 -1.11 -0.42 11.91 -2.46 -3.59 -3.28 0.33 -1.45 > 1641.426 > 427.1 > 2 5 10 $$$$