46876550 -OEChem-05062409483D 57 60 0 1 0 0 0 0 0999 V2000 -2.7808 1.1898 1.8806 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.7749 -1.0296 0.2244 P 0 0 1 0 0 0 0 0 0 0 0 0 1.3299 2.2991 1.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 2.2810 -2.0905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 4.4801 -0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 2.0375 1.6692 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 -1.6935 -1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 0.0750 0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9435 2.1840 1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 0.6362 3.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9924 -0.1331 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 -2.0099 1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 0.4691 0.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -0.6757 -3.9162 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 -1.3072 0.7313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -0.5119 1.3039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 -2.8690 1.8726 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 -3.9943 1.6934 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 2.0780 -1.1362 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9576 3.2830 -0.9719 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3969 1.8882 0.2795 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3471 3.0408 0.4026 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9337 2.2192 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 -1.5288 -2.8623 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3087 -1.7364 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 -1.7650 -2.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 -1.2488 -4.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 -0.5524 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -0.8695 -2.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0949 -0.0333 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 -1.6445 1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 -2.8365 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -1.7216 1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 1.2065 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2327 3.3956 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 2.5054 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 3.9722 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.2420 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 2.7365 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -2.4943 -3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 -0.8985 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 -2.6575 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -2.7824 -3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -1.1335 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 -0.5076 -4.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 -2.0724 -4.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 0.2660 -3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4558 2.4943 -2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 5.2179 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 0.1263 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 -0.7508 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 0.5729 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -1.7843 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 2.5390 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -4.8483 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 -3.9727 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 0.2722 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 12 2 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 49 1 0 0 0 0 6 23 1 0 0 0 0 7 29 1 0 0 0 0 9 54 1 0 0 0 0 11 57 1 0 0 0 0 13 21 1 0 0 0 0 13 28 1 0 0 0 0 13 30 1 0 0 0 0 14 24 1 0 0 0 0 14 27 1 0 0 0 0 14 47 1 0 0 0 0 15 30 2 0 0 0 0 15 31 1 0 0 0 0 16 28 2 0 0 0 0 16 33 1 0 0 0 0 17 32 1 0 0 0 0 17 33 2 0 0 0 0 18 32 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 33 53 1 0 0 0 0 M END > 46876550 > 1.6 > 1 96 68 15 54 29 11 72 60 100 97 21 45 24 102 40 42 78 32 56 34 80 38 110 25 43 57 10 77 50 79 2 65 101 71 83 36 46 106 108 13 91 26 89 109 55 63 104 90 47 37 20 12 93 4 22 59 51 103 62 105 3 76 58 111 31 48 44 41 18 6 95 49 74 86 99 39 19 88 14 64 92 81 16 69 28 94 8 17 35 107 70 84 33 30 67 112 98 66 61 53 27 5 7 85 52 87 82 23 73 9 75 > 40 1 1.51 10 -0.7 11 -0.77 12 -0.7 13 0.05 14 -0.9 15 -0.57 16 -0.57 17 -0.62 18 -0.9 19 0.28 2 1.51 20 0.28 21 0.54 22 0.28 23 0.28 24 0.27 27 0.27 28 0.11 29 0.28 3 -0.56 30 0.04 31 0.23 32 0.41 33 0.47 4 -0.68 47 0.36 48 0.4 49 0.4 5 -0.68 52 0.15 53 0.15 54 0.5 55 0.4 56 0.4 57 0.5 6 -0.55 7 -0.55 8 -0.54 9 -0.77 > 11 > 20 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 cation 1 14 donor 1 18 cation 1 18 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 acceptor 3 13 15 30 cation 3 13 16 28 cation 3 16 17 33 cation 5 13 15 28 30 31 rings 5 14 24 25 26 27 rings 5 3 19 20 21 22 rings 6 16 17 28 31 32 33 rings > 33 > 3 > 2 > 0 > 0 > 0 > 1 > 3 > 02CB478600000001 > 25.1731 > 102.14 > 10165383 225 17389108051079552524 12156800 1 16821677153587691486 12422481 6 17558548011342554302 12539773 59 18059565932203352651 15403338 16 18336537266601261423 19319366 153 17835513100476991601 21315764 21 17762007316613432741 238 59 17536556906528157150 35225 105 17106520458474166367 445580 8 17845940748701554319 469060 322 18118093962821275920 484985 159 16960110104311088675 6287921 2 17386568093120044911 > 598.24 6.83 4.52 3.8 3.89 2.39 3.16 -1.56 -3.28 -2.31 0.31 0.77 -2.6 -3.46 > 1238.487 > 344.4 > 2 5 10 $$$$