46874453 -OEChem-05191301523D 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 17031313820454277641 11427363 43 15333828301227990178 12422481 6 18190157119121492227 12553582 1 18191861223914248535 12788726 201 18341884195234701848 13692114 37 18114180887369980077 14705955 166 17388543988661575936 150020 26 17473545127817716442 15403338 16 17917986179487344643 17809404 112 18056508130021109722 17974551 9 17978235185872830682 19026451 147 17979930306126741098 19315092 285 17272869609915430626 19319366 153 17478312150721082396 21315759 227 17416118369837806051 21421861 104 17977096864872543161 21703447 108 17903074426845538689 3298306 158 17612879609450357825 339767 52 18271816696047806526 35225 105 17969229004476976060 392239 28 17758703061134632144 463206 1 17764858100771354699 508706 21 18116156747565841862 > 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 $$$$