44357147 -OEChem-04232402363D 77 80 0 1 0 0 0 0 0999 V2000 -3.2746 3.6044 0.1131 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.7751 2.6052 -1.0749 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.4417 -0.4237 -0.9761 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8317 -2.5881 -1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 -1.3643 1.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2643 2.3668 -0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 0.9375 1.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 2.8641 -1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5493 2.0458 -0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 2.9082 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 3.9184 1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 4.0825 -1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 4.7892 -0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 1.7093 -2.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 -2.5293 -0.8476 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2887 3.8725 1.3613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 -4.0040 -0.9402 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -1.1273 0.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 -3.8199 0.9506 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 -1.9142 1.8412 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -2.3609 -0.3614 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0085 -1.2238 0.5966 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5295 -1.8462 -1.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5773 -0.0021 -0.2035 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5854 3.1351 0.2989 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4826 1.9224 0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8852 2.5015 0.1895 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7203 3.7579 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1997 1.2167 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 2.8032 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3409 -2.1617 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 -3.6405 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 -3.0885 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 -2.9379 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 -1.0848 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9253 -3.7250 1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 -2.7134 1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 -3.0585 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 -1.9880 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9811 -2.2670 -1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 -1.1715 -2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 -3.3029 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0588 -1.1558 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -2.0154 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3593 0.2571 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 3.7507 -0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 1.4661 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 1.7963 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 3.6762 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 4.6601 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 1.1047 1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9185 1.3665 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 3.4033 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 3.7247 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 2.2097 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -3.2910 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 -2.1818 2.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -4.1392 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 0.3013 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 3.2610 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -4.5658 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -3.4657 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4002 -4.7106 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -0.2752 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 -2.6655 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -1.7213 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 -4.0322 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -3.1405 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 3.2049 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2898 -1.9026 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 -1.0161 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 4.5697 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 -3.2165 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 -2.3889 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 -0.2151 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7664 -1.0440 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 -1.4233 -3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 13 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 56 1 0 0 0 0 5 22 1 0 0 0 0 5 57 1 0 0 0 0 6 29 1 0 0 0 0 7 26 1 0 0 0 0 7 59 1 0 0 0 0 8 27 1 0 0 0 0 8 60 1 0 0 0 0 9 30 1 0 0 0 0 11 69 1 0 0 0 0 12 72 1 0 0 0 0 15 23 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 16 53 1 0 0 0 0 17 32 2 0 0 0 0 17 33 1 0 0 0 0 18 31 1 0 0 0 0 18 35 2 0 0 0 0 19 34 1 0 0 0 0 19 36 1 0 0 0 0 19 61 1 0 0 0 0 20 34 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > 44357147 > 1.8 > 1 19 65 60 120 12 25 73 108 56 42 129 77 18 71 74 130 106 33 131 72 8 10 94 136 27 102 37 75 114 48 54 30 32 21 49 92 134 126 36 141 9 88 84 3 61 97 132 113 4 35 78 43 2 11 103 109 138 7 68 123 100 52 50 96 40 26 70 66 5 53 116 76 6 79 107 59 51 63 39 105 101 91 16 58 80 47 29 69 98 110 38 125 44 121 83 15 57 22 112 104 93 31 23 117 13 87 81 64 115 41 17 34 86 24 14 118 127 90 119 111 46 137 55 124 62 28 45 128 99 20 135 95 140 82 122 139 133 89 67 85 > 46 1 1.51 10 -0.54 11 -0.77 12 -0.77 13 -0.7 14 -0.7 15 0.05 16 -0.9 17 -0.57 18 -0.57 19 -0.87 2 1.51 20 -0.62 21 0.28 22 0.28 23 0.54 24 0.28 25 0.27 26 0.28 27 0.28 28 0.27 29 0.28 3 -0.56 30 0.28 31 0.11 32 0.04 33 0.23 34 0.41 35 0.47 36 0.37 4 -0.68 5 -0.68 53 0.36 56 0.4 57 0.4 58 0.15 59 0.4 6 -0.55 60 0.4 61 0.4 64 0.15 69 0.5 7 -0.68 72 0.5 8 -0.68 9 -0.55 > 17 > 25 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 16 cation 1 16 donor 1 19 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 41 hydrophobe 1 5 acceptor 1 5 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 3 15 17 32 cation 3 18 20 35 cation 3 19 20 34 cation 4 37 38 39 40 hydrophobe 5 15 17 31 32 33 rings 5 16 25 26 27 28 rings 5 3 21 22 23 24 rings 6 18 20 31 33 34 35 rings > 41 > 5 > 2 > 0 > 0 > 0 > 1 > 3 > 02A4D61B00000001 > 38.4075 > 127.155 > 10864689 126 17836082278518166156 11170278 133 17899977136649405620 11513181 2 18342453759485388039 12788726 201 18264760141811003937 14040221 10 17344373080315265561 15001296 14 18409439276456686377 15160630 1 18265918898613598416 15351339 4 18409726275235983034 15781502 589 18198063570041397942 17627616 140 18336534019099265339 20642791 35 18409728465464140302 20764821 26 18263912255859241866 3388396 114 18196351814502670949 463206 1 17904193737918926448 4918855 1 18336834095626781438 508180 173 18341061705578692690 5171179 24 18342458136558209264 > 751.14 13.31 7.86 1.87 8.91 4.18 -0.25 -1.4 -4.26 1.65 0.32 1.42 -0.68 0.14 > 1531.081 > 438.3 > 2 5 10 $$$$