196216 -OEChem-12171808083D 38 38 0 1 0 0 0 0 0999 V2000 -2.4570 -1.3060 1.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7588 -1.1614 -0.0985 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2554 -1.3835 0.0676 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0255 -0.2154 -1.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 0.2607 -1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -0.0763 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 -0.6398 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 -1.9689 -1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 0.9099 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 0.3175 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -0.2584 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 1.9751 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 0.9423 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 0.9107 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 2.1066 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 -0.4131 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -2.1287 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -2.1149 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 0.6800 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 -0.7290 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 0.9521 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 -0.5979 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 0.6803 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 0.3425 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -1.0705 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -1.2250 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -2.3712 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 -2.8012 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 0.6620 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 2.4095 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 2.4397 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 1.9009 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8415 2.0709 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 3.0407 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1949 2.1351 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5423 -0.2950 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 -1.1543 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1736 -0.8080 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 2 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 196216 > 0.6 > 42 123 9 140 111 118 116 124 86 117 126 109 127 19 150 128 16 83 159 17 145 136 170 166 96 168 152 21 122 129 53 8 100 77 161 146 22 142 165 70 134 54 137 87 119 108 88 115 121 33 132 104 13 94 130 48 110 169 58 31 163 154 97 3 67 151 156 158 155 98 62 69 171 147 64 92 4 29 47 59 138 71 44 18 73 144 157 162 99 40 133 15 120 149 84 57 112 5 85 50 160 52 55 131 68 76 148 89 27 125 153 26 164 37 79 10 81 167 106 93 75 45 20 82 107 34 105 41 139 61 90 72 135 74 7 43 23 101 36 12 63 60 56 6 24 141 95 113 35 14 1 32 25 51 49 46 80 28 114 30 102 2 143 103 11 38 91 65 78 66 39 > 18 1 -0.57 10 -0.15 11 0.49 12 -0.3 13 -0.14 14 -0.28 15 0.14 16 0.14 2 0.14 25 0.15 29 0.15 30 0.15 31 0.15 32 0.15 5 0.14 6 0.06 7 -0.29 9 -0.14 > 4.6 > 4 1 1 acceptor 1 8 hydrophobe 3 14 15 16 hydrophobe 6 2 4 5 7 9 10 rings > 16 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 0002FE780000002A > 31.4377 > 20.297 > 10498660 4 18343587334467380257 10618630 7 10737282450551508910 11089746 13 18334006199217840076 11128504 68 15195565736110974792 11543360 7 15841545275944266041 12032990 46 9151173147083035867 122479 349 18335703879298775554 12251169 10 16008748022028251402 12616999 72 16559032679650290164 12633257 1 15357975724342714200 12670546 177 17275100660836450197 12670546 56 17385712578631190617 12788726 201 16736951420393164770 128620 24 16988839480108655785 13675066 3 12973888113237091343 14123255 52 18410856602974597390 14178342 30 16081381785786604811 1420 369 8935010273759912984 14251710 61 9727636098409883780 14251764 30 11959441362401826261 14252887 29 12540699214932513080 14576447 43 13326858820843758684 14957384 54 18337664321648357440 15188451 53 13984958363344875673 15239191 94 11527944539219084981 15527383 91 17531237315450862834 15885798 251 10809343330318689207 17834072 32 18340487862897170224 18186145 218 17417820525559370011 18915474 69 12319445610850746297 193927 3 10807935989488997101 19422 9 10807932682622505619 19782 4 18408885131080843421 19784866 135 10737550731240870220 19784866 240 10303547125301800480 200 152 13901915517988492478 20645477 70 17274553044048346062 20767249 442 18410013234448106238 20871999 31 17417523735103848159 21503847 285 17748835141832892268 21713013 43 12679463062562190481 22094290 60 12607407676395876451 22646028 28 9223237346975856828 22950370 63 10807929405810151049 231179 274 18341897411387200504 23227448 37 18056476390154666228 23402539 116 18059849584892045148 23402655 69 17275106115244423193 23557571 272 18271532004066919875 23559900 14 18193555571301606771 23590187 173 18342453703619281265 2838139 119 18341608287195743444 3060560 45 16200425867203454452 328317 168 18343016705344217429 341906 21 18259704505863007797 351380 180 18410853244210172544 4028521 119 18060703909120427036 42 15 11818991881209068245 465052 167 9799393569250992889 4990 188 16845575300847174846 5104073 3 18041001692117956441 633830 44 18264484001726610151 > 323.4 10.3 1.89 1.21 5.69 0.25 0.08 6.89 0.88 0.37 0.3 -0.75 -0.23 0.31 > 644.915 > 190.5 > 2 5 10 $$$$