46874453 -OEChem-05052414273D 53 57 0 1 0 0 0 0 0999 V2000 -2.8695 -1.1832 -1.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -1.8981 2.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9624 -3.6747 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 -1.9309 -2.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 1.3926 -1.8384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9638 0.6620 0.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 2.7224 1.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 0.8322 -0.8535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 3.0554 -0.6105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 4.7907 0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -2.3244 -0.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 -1.7629 1.0324 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3472 -0.7683 0.0335 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6879 -3.0360 0.2128 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3115 -2.5124 -1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8064 -2.4143 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 1.3160 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 1.5477 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 2.5916 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 3.4765 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 1.7782 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 1.0804 -1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -0.1811 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 2.0253 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 -0.2628 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -1.6181 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4576 -1.4645 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 0.6892 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -2.0709 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 0.2510 2.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -1.1083 3.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7636 -1.4523 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 -0.7741 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9811 -3.7622 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 -3.1011 -1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 -1.7318 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 -3.3999 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 -2.6197 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 -4.4552 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 1.2810 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 -1.8752 -2.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 0.8087 -2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 1.5879 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 2.9176 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 2.3549 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -1.8448 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 5.1077 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 5.4144 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4076 -3.3318 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 1.7531 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4811 -3.1290 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 0.9804 3.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 -1.4266 4.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 46874453 > 1.4 > 1 66 32 60 41 47 100 40 91 78 94 82 33 16 25 81 90 112 70 80 24 21 111 15 106 69 50 54 39 43 31 56 72 79 2 114 17 96 115 48 35 45 104 44 11 109 59 57 97 105 14 89 42 67 88 13 23 108 19 5 49 76 87 30 98 103 71 34 86 107 84 64 28 37 99 83 68 62 38 55 18 46 63 20 74 110 7 95 51 77 53 9 73 92 65 3 36 29 102 6 8 10 52 26 22 27 75 4 101 12 113 61 58 93 85 > 42 1 -0.56 10 -0.9 11 0.03 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.7 22 0.18 23 -0.18 24 0.28 26 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.4 46 0.15 47 0.4 48 0.4 49 0.27 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 7 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 21 cation 5 1 12 13 14 15 rings 5 11 23 25 26 27 rings 5 6 7 17 18 19 rings 6 25 26 28 29 30 31 rings 6 8 9 17 19 20 21 rings > 31 > 3 > 1 > 0 > 0 > 0 > 1 > 3 > 02CB3F5500000001 > 72.5195 > 97.138 > 11070050 100 17051928155941556745 11427363 43 15290649161050266786 12422481 6 18199210442030050979 12553582 1 18197223761166244183 12788726 201 18335431165786251800 13692114 37 18130788911723288749 14705955 166 17415273928081629440 150020 26 17474387976494850778 15403338 16 17894638054366488579 17809404 112 18044346479150919642 17974551 9 17978504235509154010 19026451 147 17976809114738032234 19315092 285 17242717930180196066 19319366 153 17469620953685144604 21315759 227 17387699546197750243 21421861 104 17979642556413391801 21703447 108 17909549807303797113 3298306 158 17623283871372174401 339767 52 18261383477456480318 35225 105 17987510416808283068 392239 28 17765690796831565008 463206 1 17759535755823315019 508706 21 18128813049819512262 > 578.73 8.54 4.84 2.5 2.8 2.17 0.65 -4.17 3.36 -4.56 0.08 2.55 -0.79 -1.56 > 1277.996 > 307.9 > 2 5 10 $$$$