70698665 -OEChem-05082421363D 51 53 0 0 0 0 0 0 0999 V2000 -3.1048 -1.1058 0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 0.0983 -0.8266 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1368 -0.3934 1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 0.8501 -1.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 0.9654 0.6104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 -0.5968 -2.5533 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 -2.1943 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 2.7702 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 2.0588 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 2.2549 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 -1.7154 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5919 -2.6566 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 -3.3142 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 -0.3622 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 3.9865 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 2.5637 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 -0.0016 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 0.6597 -2.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 3.7801 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 4.4915 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 -0.6244 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -1.2392 -1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9234 -1.1889 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -1.4190 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -1.4825 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -1.9427 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7428 -2.0060 -1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 -2.2361 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 2.9215 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 2.2329 -1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 -2.5712 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 -1.0926 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 -1.1365 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -3.6426 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 -2.7419 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 -2.0076 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3442 -4.1904 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -3.6264 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -2.9702 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 2.0322 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 4.5548 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7885 0.7703 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 1.4619 -2.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 4.1745 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 5.4388 1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4157 -2.3024 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 -1.1999 2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9109 -1.3025 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 -2.1217 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 -2.2305 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 -2.6427 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 17 2 0 0 0 0 3 21 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 42 1 0 0 0 0 6 18 2 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 21 1 0 0 0 0 14 22 2 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 70698665 > 1 > 1 125 3 18 103 72 90 98 73 122 84 113 12 137 36 89 105 101 114 48 140 81 130 42 135 49 65 59 5 87 132 20 55 40 86 62 78 99 9 58 53 109 28 56 133 11 123 51 118 43 44 8 38 77 82 70 74 85 71 7 111 16 119 54 33 139 10 30 106 127 46 128 76 41 102 112 32 64 24 83 31 143 142 94 136 17 75 91 88 104 67 126 57 107 4 121 92 108 95 63 124 116 79 37 50 45 61 21 93 6 131 19 97 39 100 96 52 29 13 134 26 117 129 27 110 138 34 66 120 15 115 69 60 68 80 14 141 25 22 47 23 2 35 > 37 1 -0.43 10 0.44 14 -0.24 15 -0.15 16 -0.15 17 0.78 18 0.04 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 0.08 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.57 4 0.33 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 -0.57 7 0.28 8 -0.14 9 -0.02 > 8 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 6 18 cation 4 7 11 12 13 hydrophobe 5 4 6 14 18 22 rings 6 23 24 25 26 27 28 rings 6 8 9 15 16 19 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0436C6A900000001 > 95.6841 > 40.596 > 10074138 170 17906999695793020104 10906281 52 17840876174458494549 1100329 8 18337393721397296433 11552529 35 18190740821877092730 11578080 2 17749654277605514109 12035759 4 11026612269537939840 12082328 90 18196373608090455406 12633257 1 18340782450830717049 12788726 201 18336281054595786150 12969540 37 18115867571622942794 13140716 1 18342462495518024313 14068700 675 18411133658667870243 14081887 123 18124032334474925866 14713325 29 17911241620601473638 14787075 74 18188502383954416276 14844126 61 18191026699031277881 14955137 171 18270678800682947816 15163728 17 10231756733937710218 20101258 96 18271235037528067012 20600515 1 18192159204624656765 20775530 9 17895196670571606595 21033648 29 17417514818461844723 21344244 181 9099505919010186936 21452121 71 18261402143173436385 22956985 138 18118684563346783242 23419403 2 18043227206346603005 23559900 14 18336819879490565345 25222932 49 17333379403358984143 3178227 256 18120386350614914033 3552219 110 18115043952115409382 392239 28 18335135354984174392 469060 322 17915713471166357182 57091435 65 18125725840111257141 57527452 28 15839830008157696109 > 543.68 9.36 5.26 1.7 1.45 5.99 -0.58 -12.95 2.68 -0.13 1.9 0.12 -0.72 0.66 > 1175.705 > 298.1 > 2 5 10 $$$$