60336243 -OEChem-03282418093D 50 52 0 1 0 0 0 0 0999 V2000 2.4869 1.8790 0.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -1.8078 -1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5227 0.7826 -0.9083 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.6853 -0.6773 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 -1.3146 -0.4403 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9981 0.0403 -0.0433 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5701 -0.5599 0.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8755 -1.2872 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 -2.6875 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -3.7747 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 -2.3567 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 -3.6887 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 0.8319 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -1.1400 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 1.2801 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 -0.0740 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 3.0082 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 2.6934 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 -0.0442 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 4.2816 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 0.7729 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -0.8335 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 4.6696 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 0.8007 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 -0.8056 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5832 0.0114 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 -0.4155 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 -1.3320 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -0.6845 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7604 -2.7104 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5045 -2.9266 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 -3.7534 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 -4.7524 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -2.0152 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 -2.4996 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -4.4902 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 -3.8909 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 0.6671 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 0.9033 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 -0.2697 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 3.3929 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 4.2209 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 5.0849 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 1.3912 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 -1.4758 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 4.7733 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 5.6232 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 3.9094 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 1.4489 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 -1.4340 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > 60336243 > 1 > 1 16 26 50 180 45 220 198 144 69 191 143 86 145 28 66 113 49 131 147 67 38 25 115 186 61 92 152 37 48 158 209 59 81 217 8 172 130 6 79 188 185 178 111 168 31 202 97 41 164 98 46 137 125 110 24 21 207 12 18 218 87 134 141 63 129 23 109 39 68 116 169 197 102 9 80 170 57 162 192 95 15 149 157 210 108 156 75 213 203 195 189 5 99 104 151 53 194 140 84 212 107 121 118 32 105 103 167 133 183 35 187 30 11 27 114 101 123 29 106 52 89 4 77 10 146 64 136 70 175 208 3 176 177 14 205 171 163 124 135 139 126 112 71 196 42 155 206 193 159 215 160 78 60 165 20 33 93 90 7 199 56 82 120 148 36 201 204 211 182 22 40 128 132 65 216 179 47 19 174 150 122 74 17 58 173 72 219 153 127 55 119 73 214 142 100 161 51 166 13 138 44 200 83 96 88 76 62 34 54 181 85 190 94 221 184 2 154 91 43 117 > 27 1 -0.28 11 0.3 13 -0.04 14 0.57 15 -0.15 16 0.2 17 -0.04 18 -0.15 19 -0.14 2 -0.57 20 0.18 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 0.13 3 -0.52 38 0.15 4 -0.52 41 0.15 44 0.15 45 0.15 49 0.15 5 -0.66 50 0.15 6 0.91 7 0.48 > 7.4 > 9 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 3 anion 1 4 acceptor 5 1 13 15 17 18 rings 6 19 21 22 24 25 26 rings 7 5 7 8 9 10 11 12 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0398A87300000001 > 50.8738 > 45.754 > 10165383 225 18115878567208862284 10411042 1 18123471579519331286 10937287 8 17907295803697206640 11014199 57 18052262786824564584 12166972 35 18131067082894631946 12293681 4 17689706468117147708 12403259 226 18116146667139850511 12616971 3 18272360959036691399 12730499 353 18337120067444605795 13140716 1 18196086879434389200 13533116 47 18407761430735086291 13583140 156 18334864960485464979 13878862 14 18190157088708620093 13955234 65 18410856581114762994 13965767 371 17899675033076555900 14528608 73 18270964673658333021 14790565 3 17763465419191869439 14955137 171 18410573981874978994 17844677 252 18336551508844189985 18681886 176 18343581859091121906 20369508 70 18115305570804806186 20465049 17 18268446770608409934 21049683 271 18261121734113506814 21344244 78 18266724823577240978 23559900 14 17676496033662608583 23845131 108 18119527888839608306 24893989 43 14884078323433640024 3380486 145 17763978612487464262 4015057 19 18409720756382342227 5104073 3 18334023774624799729 67856867 119 18411974784704169187 7808743 9 17397274205771082252 81228 2 17471856901412901450 8988823 20 18408040702277990735 > 501.63 11.69 5.2 1.2 24.62 3.63 0.05 -1.11 -0.31 -9.59 -0.61 -0.37 -0.24 0.07 > 1058.405 > 281 > 2 5 10 $$$$