50886680 -OEChem-04192413133D 47 50 0 0 0 0 0 0 0999 V2000 2.1174 -3.0580 -2.0450 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 1.3805 2.0683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4104 0.6595 1.0306 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 -1.0111 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 0.0133 2.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 0.2802 -1.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1266 -2.8515 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 -2.1903 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 -1.4070 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -0.8817 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 -1.2733 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 0.1310 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 -2.7156 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -2.3239 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 0.3885 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -2.6038 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 2.0566 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 1.6526 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 -0.3350 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -1.7358 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 0.9506 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3448 0.0500 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0501 3.4124 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 2.6426 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 4.3719 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 3.9942 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4397 1.1744 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7192 0.2737 -1.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 0.8359 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0304 0.5002 2.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 -2.3809 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 -0.9115 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 1.0083 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -0.0371 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 -3.4303 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -3.6755 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -0.3914 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 3.7146 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 2.3587 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 5.4269 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 4.7545 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 1.6113 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3632 0.0095 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3368 1.0097 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 1.0620 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -0.3020 3.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 1.2048 3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 6 18 1 0 0 0 0 6 19 2 0 0 0 0 7 31 3 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 20 31 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 29 2 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 50886680 > 1 > 2 140 46 61 96 158 78 103 139 22 148 138 180 164 101 82 204 49 111 198 66 108 35 192 187 117 210 59 13 185 67 160 183 118 122 124 135 161 190 62 69 178 159 165 94 83 191 41 95 112 169 58 26 33 143 72 11 84 123 177 81 42 119 64 45 97 115 91 116 176 79 102 104 93 200 199 87 89 71 107 125 205 188 77 189 168 31 193 70 182 27 121 14 80 75 147 142 51 128 184 56 181 99 155 173 146 109 149 90 105 195 166 209 113 197 44 137 24 136 16 206 8 151 68 179 141 154 60 163 55 85 50 196 23 47 201 25 130 129 39 150 86 114 63 194 170 9 30 133 126 144 17 174 40 37 74 21 202 88 98 57 43 175 110 208 20 131 186 127 152 157 92 38 36 12 5 100 211 18 7 73 53 32 15 48 134 65 54 52 162 156 76 34 19 28 106 153 207 120 3 167 4 29 132 10 6 203 1 171 172 145 > 42 1 -0.11 10 0.08 11 -0.15 12 0.42 13 -0.15 14 0.11 15 -0.14 16 -0.18 17 0.04 18 0.23 19 0.33 2 -0.18 20 0.11 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.08 30 0.28 31 0.49 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 6 -0.57 7 -0.56 8 0.03 9 0.08 > 6 > 9 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 3 6 17 18 19 rings 6 15 21 22 27 28 29 rings 6 17 18 23 24 25 26 rings 6 8 9 10 11 13 14 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0308781800000002 > 101.7584 > 45.749 > 10165383 225 18200886089129074961 10369192 42 17703796963072066758 105312 117 18411698764578374668 10670039 82 18407758149142818668 10864689 126 18120373151631767756 11059845 2 17829575441672083392 11135609 149 16700915778229435476 11578080 2 18269006288260780815 11621639 148 17908134735712086555 11796584 16 9727639405925092022 12107698 1 18041277780778376828 12422481 6 18116696432203224842 12596602 18 16008751346427916824 12788726 201 18114735023528699923 12969540 114 17275098457924629830 13383665 225 18337968817876219269 13642711 20 17632293467360701788 13726171 33 18340209583344681449 14347329 18 18409165502958087736 14675019 173 17765146564272494319 14713325 29 18336553793149944387 14955137 171 17903924697405573619 15163728 17 18261960635251614746 15183329 4 17748825237833538050 15324884 4 17695886102113753211 15419008 47 18199751508360253528 15604295 49 18196373844292765148 15961568 22 18408606985057215511 15968369 153 18196090177821852548 15975801 100 17749660780392208580 16067690 210 17822010960428985584 17974551 9 13628862529996094533 19309040 13 17844244017313175949 19315092 285 13986389914330435609 19611394 137 17681284574859771027 21033650 10 18188510011795195846 21772528 278 17199700405321904889 21859007 373 18271515460686430224 21927370 108 18117855493711387627 22122407 14 17605292859666455860 22956985 138 16670233162906101131 23536364 44 17703795790736178584 23559900 14 17130995429444547114 24771293 8 18341059541405317865 25019877 29 17344923021135351935 2838139 119 18408600345396510492 392239 28 16081386153889747729 397830 11 8213850437414977446 4197921 191 18040719216592986076 469060 322 18335433408455578107 508706 21 18412255164374652536 5283173 99 18342176674598301992 550186 7 18408603677742746662 57527585 21 18198035042466710821 6700243 42 17693422044462568398 7808743 9 18335981948588135361 > 627.93 15.19 4.65 1.95 20.08 2.12 0.67 5.74 -1.86 -7.94 -1.93 1.13 0.55 2.39 > 1339.896 > 356.5 > 2 5 10 $$$$