9597190 -OEChem-05231322073D 43 42 0 0 0 0 0 0 0999 V2000 -2.0603 0.5243 0.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 1.0125 -1.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 -0.2458 -0.3823 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 -1.0477 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 -0.8981 -0.7953 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 0.7448 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2105 0.4921 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9983 0.6388 1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 2.1418 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -0.2706 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -1.4235 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 0.7347 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 -0.3692 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4984 0.3541 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 -1.4900 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 -0.0339 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5443 1.4347 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -2.2991 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1302 0.5510 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5916 -0.5064 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9583 1.2250 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 0.9011 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2729 -0.3795 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 1.3134 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1346 2.2077 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 2.9034 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 2.4284 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 -0.9631 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -1.3106 -1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 -2.3662 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 1.6683 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 0.9286 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 -1.3063 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 -0.5404 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 0.1897 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8580 -0.5868 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7169 1.5985 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 2.3832 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4950 1.1424 0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -3.1940 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 -2.6309 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -1.6997 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 -1.8696 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 9597190 > 0.8 > 1 160 35 181 73 169 91 172 9 6 104 142 165 21 88 188 149 70 137 87 86 132 47 72 97 16 55 136 22 107 184 14 112 85 113 25 140 24 62 69 42 96 158 175 90 171 173 189 191 66 147 168 76 94 32 68 178 186 2 95 162 10 154 124 99 82 148 106 108 100 67 101 164 116 37 155 60 133 125 27 193 98 144 30 78 121 15 159 57 34 111 20 126 157 49 5 45 180 46 18 28 7 79 50 151 59 143 176 145 152 71 92 93 3 167 51 75 190 4 122 36 26 44 8 123 40 187 53 38 120 74 114 43 61 11 19 105 166 17 41 130 89 84 81 64 135 182 127 141 117 56 54 23 12 156 65 52 192 63 185 118 146 153 129 131 119 138 115 77 163 161 80 48 109 31 170 33 102 103 174 13 110 179 134 194 177 39 58 29 139 83 183 128 150 > 14 1 -0.57 10 0.57 11 0.12 13 0.06 15 0.33 16 0.57 18 0.06 2 -0.57 28 0.37 3 -0.73 4 -0.37 43 0.37 5 -0.51 6 0.3 > 9 > 7 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 4 6 7 8 9 hydrophobe > 18 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 0092710600000001 > 38.4726 > 35.527 > 10 15 18040436611839656448 10354089 29 17894914027415856326 11089746 13 18201994469795744804 117890 112 18343581867854506144 12507557 5 17822016406610514733 12596602 18 16153716452391556052 12633257 1 15285367231601965984 12714333 28 16845573119330894414 12760667 363 11097854099057038241 13288520 33 8214148460098728198 13533116 47 18130224853473717522 13631057 29 18270675493975121087 13740256 8 9151166562892954902 13964095 4 11311783856392327059 14123256 10 12391514191921263684 14123256 34 9223228567920512964 1420 363 7925912582557854676 14251764 18 17822291322987437550 14350574 20 8070031065142807830 14576447 43 11023831665319531668 14729087 3 18131627911835646952 15048467 5 18412823608260781640 15188451 53 15647629968379132411 15501527 16 18413108368317716008 15716309 27 12540694821212507296 18006028 8 12468636136068724895 18222031 100 11024106534563207606 193927 3 7925626747667099115 19784866 240 9583515442919891811 20281389 69 18410008832428634560 20526848 3 18343868809639198320 20621476 21 11891326509760786624 20621476 66 18410295835144371220 20645477 56 18131633404286629991 20767249 213 18343300379370472854 20871999 31 12463297968545569219 21403212 168 17458615705505855066 21637258 2 11963387475131341170 23035841 295 9151175363339083660 23198884 109 16559035978069083107 23402539 116 18343014523432402446 23622692 88 17748828531719909558 270888 7 18270118986092562673 2767999 5 18272368676660236352 2838139 119 18131345323940413728 2916195 48 18412824694090922608 3004659 81 11455886953813257214 33382 64 13046210664287875856 351380 3 8574707992686209677 4325135 7 18273492395382998095 465052 167 10809353217238166840 5104073 3 17896608276271590649 5207 217 17917990594539378495 543368 44 17846221029957003265 59682541 35 18337399322577417707 59682541 52 16845022195560261420 59755656 520 18336256912073094462 6328613 192 18335706109099595420 7226269 152 18343021094943556848 > 343.75 17.89 1.83 1.02 18.24 0.31 -0.24 -11.66 -2.51 -0.49 -0.13 -0.66 0.01 0.01 > 654.947 > 211 > 2 5 10 $$$$