70983400 -OEChem-03282419003D 55 57 0 1 0 0 0 0 0999 V2000 -1.9093 0.4755 1.3249 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 4.8668 -2.4832 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 -0.0730 -2.1764 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 0.0591 1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 0.8993 2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 -3.4013 -0.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -0.7193 0.2690 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3427 -2.8193 1.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 0.6871 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 -2.1126 0.7826 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9534 -2.6338 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -1.7633 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 -0.4020 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 -2.8422 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 1.7923 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 -3.4718 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 2.9303 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 1.6930 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -2.5632 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 3.9690 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 2.7318 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -1.3661 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 3.8699 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -2.9167 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.5226 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -2.0733 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -0.8762 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 1.1077 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 2.4803 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 2.9946 3.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -2.1557 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7231 -2.4656 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 -3.7008 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 -2.1213 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 -1.7427 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 0.2238 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 0.0985 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 -2.3083 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 -4.3788 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 -3.7831 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 3.0326 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 0.8112 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 4.8549 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 2.6542 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 -1.1245 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 -3.8457 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -2.3481 -3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 1.2654 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 0.3900 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 1.1745 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 3.2032 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 2.4368 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 2.3152 4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 3.9787 3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 3.0905 3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 3 27 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 38 1 0 0 0 0 9 25 1 0 0 0 0 9 28 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 70983400 > 1.2 > 1 29 114 148 62 54 137 40 159 183 101 120 136 79 30 146 69 23 34 55 145 76 160 41 104 182 82 166 56 175 20 191 142 109 131 78 77 33 99 144 85 57 117 118 31 106 16 116 95 192 90 187 37 134 36 86 179 50 89 97 73 46 172 143 127 59 154 35 94 72 186 51 80 64 91 108 12 27 180 174 163 149 111 47 126 53 71 17 39 124 184 112 119 103 161 92 52 18 156 190 105 26 125 102 169 9 167 19 88 157 74 75 140 13 152 173 164 98 177 121 48 170 22 4 181 155 10 138 61 122 84 133 100 178 110 65 32 129 66 15 153 96 63 141 128 176 25 68 188 123 43 38 151 168 115 28 70 14 147 2 113 44 107 135 130 189 165 185 7 158 81 150 132 5 3 87 49 171 60 58 67 162 11 21 93 8 45 83 24 6 139 42 > 35 1 1.45 10 0.42 13 0.36 14 0.57 15 -0.01 16 0.44 17 -0.15 18 -0.15 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.1 26 -0.15 27 0.19 28 0.37 3 -0.19 38 0.37 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 5 -0.65 6 -0.57 7 -0.85 8 -0.73 9 -0.87 > 10 > 10 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 5 7 10 11 12 13 rings 6 15 17 18 20 21 23 rings 6 19 22 24 25 26 27 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 043B1EE800000001 > 57.9314 > 50.763 > 10165383 225 18051155608659222360 10498660 4 18334022674322614791 10838868 49 16888011029589285833 10871710 139 18190765075525576575 11112241 14 16985455355111987139 11513181 2 17125087886190369980 12156800 1 15954616946994432324 12160290 23 17677607549777302765 12553582 1 18189070826743565725 13761468 95 17187894876486725054 14114206 34 17195742065347042304 14117953 113 18193544782501748492 14279260 333 12205061415339711433 14840074 17 18121805858500548417 151778 21 17325504206547098980 15297060 5 17192939852426085960 15840311 113 17845392041487701251 161222 619 17626641041101983832 17921350 177 17691416204482864150 20600515 1 17828182622084412378 20775438 99 17836322074947542981 22113638 7 17763171845018141702 238 59 17252864953756887917 238918 7 17985531489478998976 25019877 29 16050413152428395638 27425 322 14352043303157115484 35225 105 18057321674194341631 469060 322 18191048843967812179 474144 1 16533401195280642664 508706 21 18264772060788075782 5252454 2 18050584953455051840 57307002 19 17979604017635207769 6287921 2 17985000429383313674 > 574.14 7.49 6.24 2.45 2.26 3.41 0.4 -1.04 0.36 -1.88 -1.72 2.19 2.33 3.68 > 1198.569 > 328.7 > 2 5 10 $$$$