157009875 -OEChem-03242318433D 84 87 0 1 0 0 0 0 0999 V2000 4.4770 -3.3365 -0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 2.5656 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7164 0.5565 1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8689 2.3965 0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 0.5011 -1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 0.1669 -0.6393 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2706 -0.9848 0.0828 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7696 -1.1008 -0.2714 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5296 0.2535 -0.1604 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0620 0.1110 -0.5205 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7949 0.2109 0.1622 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3357 1.4842 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 1.3364 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -0.7574 1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 0.0026 1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -0.9686 0.4221 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4419 -2.2169 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8132 1.4468 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 1.4555 -0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7421 -0.1793 -2.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 -2.2811 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1915 -1.1196 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 -0.2708 -2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3408 1.3173 -0.3486 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8998 0.2122 0.5503 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1360 1.1725 0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0670 2.6158 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8451 0.1042 -0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3625 -0.1483 -0.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7862 -0.1105 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7701 -1.5040 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0631 -1.1356 2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3011 -0.1918 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 -1.6033 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 -1.9363 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -1.4101 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 0.5699 0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -0.6833 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 1.7993 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 2.2761 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8369 1.1129 -2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 2.3077 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -0.1710 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -1.7115 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1302 -0.5788 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 0.8993 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4686 -0.6741 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 -3.1850 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -2.0610 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 1.8324 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 2.2227 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 1.7681 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 -1.0923 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1816 -0.3465 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 0.6245 -2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 -1.8638 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4642 -1.5082 -0.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -1.1891 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 -0.4374 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 0.5237 -2.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6242 1.1001 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9793 0.1140 0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 0.8802 1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 2.5234 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 2.9197 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6177 3.5229 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 -0.8518 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 3.2346 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1126 -0.1516 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 0.6369 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7677 2.7402 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5003 0.8785 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2321 1.2998 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8490 -1.6503 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2782 -2.3406 -0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4035 -2.1537 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9791 -1.1109 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2665 -0.9410 3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5517 0.0326 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8246 0.5330 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6913 -1.1895 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8301 -0.7254 -2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 -1.7386 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9716 -2.4815 -2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 24 1 0 0 0 0 2 68 1 0 0 0 0 3 25 1 0 0 0 0 3 69 1 0 0 0 0 4 26 1 0 0 0 0 4 71 1 0 0 0 0 5 28 1 0 0 0 0 5 73 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 72 1 0 0 0 0 31 34 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 M END > 157009875 > 1 > 1 260 174 39 240 175 226 217 53 257 122 159 261 169 24 56 216 93 20 241 27 48 244 100 234 40 189 181 183 247 134 173 154 116 29 62 157 232 176 256 156 124 117 147 258 218 262 10 209 141 85 265 149 172 135 184 3 251 25 22 197 97 133 89 83 238 167 118 166 187 215 75 114 61 236 225 91 221 31 42 202 17 96 129 142 9 220 250 107 59 33 126 259 79 70 47 155 151 182 6 222 127 152 199 255 65 206 136 144 35 38 52 203 51 153 55 30 43 45 49 11 66 185 21 190 106 210 248 13 195 68 198 188 171 99 18 36 140 102 130 120 15 212 82 191 80 201 213 12 143 98 92 5 137 94 76 7 78 84 4 138 243 219 150 90 233 252 186 148 146 34 177 193 224 74 211 125 64 145 113 205 111 207 57 87 72 101 264 95 14 179 180 58 165 162 192 128 208 161 63 109 88 178 119 81 32 50 105 196 71 77 139 104 168 44 54 26 115 73 2 263 86 160 112 253 108 121 228 170 132 8 230 46 60 229 204 28 214 163 194 37 123 266 67 237 19 235 103 41 223 69 164 242 16 131 246 110 227 231 23 245 158 239 200 254 249 > 16 1 -0.57 16 0.06 17 0.06 2 -0.68 21 0.45 24 0.28 25 0.28 26 0.28 28 0.28 3 -0.68 4 -0.68 5 -0.68 68 0.4 69 0.4 71 0.4 73 0.4 > 8 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 34 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 30 32 33 hydrophobe 5 6 7 11 14 15 rings 6 10 16 18 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 16 17 21 rings > 34 > 9 > 4 > 0 > 0 > 0 > 1 > -1 > 095BC7D300000001 > 128.5908 > 81.402 > 10 15 18040999579078526632 10299344 5 18060701697935183455 10391435 84 18040999574894504947 10595046 47 18341610391090765316 10930396 42 16153977076009154228 11089746 13 12251904806675086735 11135926 11 17603300441570334715 11456790 92 18270102558301287144 12166972 35 17676779729374944533 12236239 1 18130501947002940022 12516196 113 18334296452712376653 12596602 18 18201998785757809928 12717326 120 15648199549530165065 13073987 5 18337394838056709465 1361 2 18408603630719912042 1361 4 18272086110889167679 13782708 43 17167861915771748674 13835254 42 18269559351801510200 13914758 101 14056993923667317865 14118638 360 18410014303715783761 14394314 77 18343867715103253793 14461889 52 18261115183829646034 14849402 71 18270119144410747576 14856354 85 17988920128644897143 15064981 113 12973876044906706051 15183329 4 18409444795516275495 15361156 5 12175614105486195185 15475509 8 9511467762035391000 15685185 35 18050004691201552540 18608769 82 18334861674972354491 19377110 9 18131074805335202097 20157964 124 18409731764341414874 20511986 3 18270946961086525668 20567600 234 18186523220074739892 21033648 29 16878508925563818045 21130935 74 18337114449627818267 21623969 137 18113617876406321598 21859007 373 15213283228068825942 22149856 69 18261971643368956329 23559900 14 18042408100549893513 23569917 315 17385732373941105346 23569943 247 17390223724675207914 24771293 8 18187366532492759340 3044373 193 16153717565077912092 3178227 256 18335144219042591033 335352 9 18335141987020548278 335507 130 18412547587270362967 3383291 50 17822301192954621331 34797466 226 17917439713444000620 3552219 110 17632025212467727153 3633792 109 18113609054791383245 4015057 19 17895203203074237077 4073 2 18186807980194971771 4093350 32 17775569707038315998 4258327 124 17314528095989974724 4340502 62 18409450284837881622 44880568 143 16226044471019261143 4625314 4 18200875084578862926 4760202 70 18057314201040780845 4938544 92 16773805762799507745 5104073 3 18265902367046320089 5109719 28 18201152265322124904 513532 50 18130232550186708566 59755656 215 11458416921489722712 6004065 56 18262513809880829428 6394761 36 8286208248938557313 6441014 3 17107618359970443554 68570916 9 18342737390678060451 9689198 14 14908183070533913353 > 670.36 21.82 2.35 1.77 11.43 0.16 -0.32 1.52 3.42 -1.85 0.1 2.32 0.42 -0.83 > 1389.796 > 380.3 > 2 5 10 $$$$