59087959 -OEChem-05042408353D 49 50 0 0 0 0 0 0 0999 V2000 0.3550 5.4736 -0.1646 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -3.3623 -0.2075 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 -3.8132 0.4147 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 2.8201 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 3.4865 0.4176 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 -2.1294 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7154 -0.7853 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3244 -2.2835 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -3.2872 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3972 -2.2841 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 -0.5109 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 0.1581 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 1.6506 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2211 0.7071 -1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 1.3760 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 2.9526 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 1.4371 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 2.1469 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 0.0319 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 3.8498 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -1.0371 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 -0.1982 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 -2.3360 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 -1.4970 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 -2.5660 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1079 -1.5186 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7217 -2.2297 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8309 -3.2565 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 -3.1908 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 -3.3227 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 -4.2571 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8497 -2.2991 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -1.4591 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9652 -3.2201 -1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 -1.2280 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 -0.0039 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 0.9096 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 2.1012 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 3.3719 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 3.6849 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 1.4075 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7685 2.0192 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 1.5619 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 2.2623 1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 1.8720 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 4.2350 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 -0.8701 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 0.6268 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2721 -1.6765 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 23 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 4 45 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 46 1 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 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 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 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 2 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 M END > 59087959 > 1 > 3 118 150 95 176 145 154 19 68 117 169 128 52 101 164 181 6 197 151 84 161 124 135 222 183 79 206 108 191 167 33 43 141 10 58 163 49 157 136 126 159 14 229 40 133 220 129 99 107 196 166 110 85 228 4 88 12 119 23 153 189 132 109 171 173 235 198 146 179 143 190 131 69 67 73 195 203 70 50 100 53 45 60 77 148 87 223 112 72 174 192 94 139 17 230 5 44 193 81 86 200 205 25 224 46 137 158 20 61 236 234 172 194 216 104 24 42 82 51 175 182 65 149 11 178 22 37 201 55 115 38 219 162 170 213 204 138 15 9 185 214 47 122 168 130 7 152 92 98 18 127 111 76 123 215 90 56 186 105 156 106 63 91 237 147 232 211 221 177 48 59 54 210 180 113 226 121 208 212 75 225 155 28 227 35 66 231 144 125 188 207 160 114 89 140 97 217 27 39 74 64 57 41 31 116 102 134 209 26 16 184 202 142 32 218 165 187 120 103 36 80 93 21 96 199 78 34 2 1 13 83 71 29 62 233 8 30 > 31 1 -0.38 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.44 17 0.14 18 0.3 19 -0.14 2 -0.19 20 0.5 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.19 3 -0.19 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.73 45 0.37 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 6 0.14 7 -0.14 > 8 > 6 1 1 acceptor 1 4 donor 1 5 donor 4 6 8 9 10 hydrophobe 6 19 21 22 23 24 25 rings 6 7 11 12 13 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03859C5700000003 > 61.8715 > 30.485 > 10429389 16 18044347575106014157 10928967 22 18340221763723875534 11014199 57 18338520733673788132 11070050 100 17271713194746076584 114674 6 18191865841051596880 12107183 9 18270135543434290449 12969540 37 18264768933804250396 12990986 174 18266176141420832152 13533116 47 18055074530694676265 1361 2 17690278639692076107 138480 1 14591803633454264524 13989917 61 18049724323994114067 14429380 30 18408604734600139378 14844126 61 17975977561935286312 14863182 85 17976259363430406940 14866123 147 18196373624621211489 152267 14 18340762624850631310 15320467 1 18194683893511871378 15352361 1 18411136926525500396 15400415 2 17113535914877113840 15927050 60 17404590364082411006 16719943 64 17473540248782067436 17859628 70 18121502615891648881 19301676 85 18121492463258634095 19930381 70 18266177412578047619 20775530 9 18409728460714966158 21315759 227 18261665987662844494 229767 44 17982749471542403729 23559900 14 18338506560624654545 3117164 225 18341349846439637801 3246872 21 18339921618830647774 3383291 50 17906728103726350857 3421961 26 18339922743885128529 345986 75 17846228807821172689 4435113 14 17244159424811210339 445580 102 18339922611030883822 463206 1 18335710420264857824 5309563 4 18411981394489844461 56633871 153 18269564849200685641 613672 6 18266152024989853272 6422251 121 18260265261452528123 6431902 208 18409443657624326582 6433294 58 18267025144406501298 7970288 3 18410011031119554898 88748 71 18408608080110325649 > 493.83 12.37 6.62 0.99 2.29 5.64 0.01 -14.58 -1.11 -4.07 -0.32 1.07 -0.1 -0.13 > 1017.416 > 288.9 > 2 5 10 $$$$