71060502 -OEChem-04182408493D 96100 0 1 0 0 0 0 0999 V2000 1.6791 1.8239 -1.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6476 -0.7720 1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 0.7654 -1.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0752 4.3327 -0.7687 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 3.1982 1.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 2.4304 0.4074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 -1.3029 -0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 -0.9073 0.3143 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 -4.4577 -1.8396 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 2.3237 -0.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 0.3687 -0.7379 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0360 0.9270 -0.2934 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6571 -0.0722 -2.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -0.7599 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 1.9040 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 1.6191 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -0.7609 -2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 -1.8488 -1.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 -0.0742 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8694 3.6443 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 -1.2380 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9424 -0.5544 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 -0.5172 1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 3.5043 2.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7465 4.8366 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -1.7754 -0.1902 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9490 -1.4778 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3257 -1.4405 1.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -3.2314 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1405 -1.9209 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 -3.8066 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 0.3171 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 1.0707 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 -4.3774 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -3.8703 -1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -4.7778 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 0.2801 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6739 1.3678 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 -4.5925 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2893 -5.3849 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5966 -5.1988 2.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5291 -5.5881 1.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 3.2739 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9893 5.4084 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7337 5.9582 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7258 6.4814 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 4.8723 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4142 1.5556 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -0.7811 -2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8471 0.7872 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 -1.6011 0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 -0.4077 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 1.4422 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4426 2.6892 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -1.1949 -3.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 -0.0205 -2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -2.3277 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -2.6420 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 3.8065 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 -0.2131 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6972 -0.1922 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2239 4.3855 2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 2.6255 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 3.3989 2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 5.7700 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 4.8961 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7307 4.7895 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -1.6395 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5843 -1.8506 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 -1.7902 2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 -3.3278 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 -3.8386 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -1.1944 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 -2.6405 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 -3.5529 -2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0591 -4.6317 -2.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1949 0.7772 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 -0.7093 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 0.1181 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 1.9258 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 0.4497 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 1.9557 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 -4.2954 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 2.5220 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0159 -5.6883 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8056 -5.3669 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4580 -6.0572 1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 6.9433 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 6.0735 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1382 5.3459 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3913 7.3426 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6894 6.8339 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 6.0757 -2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1282 5.7002 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 4.2820 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5198 4.2405 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 2 0 0 0 0 3 32 2 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 43 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 26 1 0 0 0 0 8 32 1 0 0 0 0 8 73 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 76 1 0 0 0 0 10 33 1 0 0 0 0 10 43 1 0 0 0 0 10 84 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 59 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 22 60 1 0 0 0 0 23 28 2 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 29 1 0 0 0 0 26 68 1 0 0 0 0 27 30 2 0 0 0 0 27 69 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 31 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 74 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 33 1 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 34 39 2 0 0 0 0 35 75 1 0 0 0 0 36 40 2 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 41 1 0 0 0 0 39 83 1 0 0 0 0 40 42 1 0 0 0 0 40 85 1 0 0 0 0 41 42 2 0 0 0 0 41 86 1 0 0 0 0 42 87 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 45 90 1 0 0 0 0 46 91 1 0 0 0 0 46 92 1 0 0 0 0 46 93 1 0 0 0 0 47 94 1 0 0 0 0 47 95 1 0 0 0 0 47 96 1 0 0 0 0 M END > 71060502 > 1.8 > 1 224 122 153 124 125 228 99 107 18 105 58 148 191 31 175 212 120 214 165 241 166 56 174 126 111 92 216 179 65 146 159 217 85 183 134 167 163 81 200 74 219 218 180 127 91 101 139 79 151 89 173 150 199 215 195 30 207 51 193 77 240 66 223 177 136 137 117 226 41 39 206 211 49 104 55 185 140 42 69 87 182 93 189 231 186 149 78 198 84 147 131 178 187 236 83 59 17 176 145 13 242 184 171 28 25 48 106 130 88 116 119 33 213 35 57 196 234 208 225 201 112 222 169 36 2 164 73 60 194 238 86 96 43 22 170 205 239 190 71 244 133 110 235 155 102 15 121 75 103 72 100 141 14 237 34 203 6 202 233 158 161 128 221 154 243 63 98 138 61 204 11 188 21 46 229 172 160 26 118 40 76 52 210 64 23 162 132 8 232 152 230 5 50 129 192 80 12 197 54 123 70 95 53 47 44 209 135 24 113 37 142 181 38 109 220 62 68 67 19 45 168 157 108 143 20 90 114 115 94 144 9 227 29 156 82 7 4 97 16 3 27 10 32 > 50 1 -0.57 10 -0.73 11 0.06 12 0.14 14 0.3 15 0.3 16 0.57 18 0.3 19 -0.14 2 -0.57 20 0.3 21 0.57 22 -0.15 23 -0.15 26 0.36 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 -0.15 31 -0.18 32 0.57 33 0.36 35 -0.3 36 -0.15 39 -0.15 4 -0.43 40 -0.15 41 -0.15 42 -0.15 43 0.78 44 0.28 5 -0.57 6 -0.66 60 0.15 61 0.15 69 0.15 7 -0.66 70 0.15 73 0.37 74 0.15 75 0.15 76 0.27 8 -0.73 83 0.15 84 0.37 85 0.15 86 0.15 87 0.15 9 0.03 > 14.6 > 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 8 donor 1 9 cation 1 9 donor 3 20 24 25 hydrophobe 3 33 37 38 hydrophobe 4 44 45 46 47 hydrophobe 5 6 11 12 15 16 rings 5 9 31 34 35 36 rings 6 19 22 23 27 28 30 rings 6 34 36 39 40 41 42 rings 6 7 11 13 14 17 18 rings > 47 > 1 > 2 > 0 > 0 > 0 > 1 > 4 > 043C4C1600000001 > 129.2824 > 81.295 > 10439779 11 18340199709667924256 11136131 41 17329425047811169712 11297750 10 18057598970109630051 12522641 68 18267303128107894975 12677640 9 18411135844573933189 13782708 43 18267871751755506882 13835254 42 18121215651819672204 14294032 229 18338248093539776859 15276724 80 17983580994073935175 15439362 3 18051693243933275126 15484559 13 17910394987994985103 15890870 6 18194681462602878813 19301679 30 18265905828764580214 19311894 1 18410289212088685688 24893992 56 18339358557424653529 3534868 343 17684937190413896308 4144715 1 18411700993877255256 513202 73 18269276940078862915 6371380 46 18268422452409588880 9896288 288 18409169896409321411 > 912.99 18.61 10.92 1.92 23.42 5.53 -0.11 -0.71 2.18 -30.83 0.78 0.44 -0.46 3.23 > 1950.781 > 506.8 > 2 5 10 $$$$