67694204 -OEChem-04262407203D 57 60 0 1 0 0 0 0 0999 V2000 -7.5984 -1.3825 -0.5819 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 -0.6585 -1.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 2.4347 0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 0.1839 0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -0.4696 3.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5039 0.5888 1.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9562 -2.7431 -2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 0.6345 0.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0675 -1.0407 -0.8072 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 0.5231 -0.4078 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4986 1.9728 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 0.6154 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 -0.4848 1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -1.7742 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 -1.7929 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 2.4018 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1231 1.2689 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3751 -0.0134 0.1604 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9909 1.3724 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 1.2884 -1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 1.6532 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -2.9734 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -3.0100 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 2.1778 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 2.2475 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6448 1.3211 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8612 -0.1192 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 2.5098 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 1.5835 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -4.1880 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 -4.2067 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1934 1.9170 -3.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 -1.8377 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 1.3689 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 2.6728 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 1.9804 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 3.4034 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 1.6893 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 2.2934 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 0.7125 -2.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 -0.2752 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2828 1.4937 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 2.1456 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0187 1.8470 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0365 0.2668 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 -2.9829 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -3.0334 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 -1.2020 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 2.5143 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 0.8594 -2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 2.9989 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5934 1.3221 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 -5.1213 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 -5.1539 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 1.3573 -3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 1.9216 -2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 2.9515 -3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 33 1 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 12 2 0 0 0 0 5 13 2 0 0 0 0 6 27 2 0 0 0 0 7 33 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 9 48 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 32 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 30 1 0 0 0 0 22 46 1 0 0 0 0 23 31 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 67694204 > 1.4 > 1 144 45 201 106 94 60 17 184 111 185 63 83 102 93 221 212 74 31 217 78 54 156 140 98 136 166 154 59 171 129 134 149 25 127 12 183 4 28 141 192 197 180 27 24 169 46 216 146 151 118 143 207 215 137 139 163 179 153 114 194 52 165 16 198 120 125 223 133 97 72 79 3 84 213 64 112 107 206 170 132 214 148 85 145 126 218 75 130 10 224 33 181 191 113 57 11 147 43 124 68 67 164 30 138 158 50 182 53 220 190 160 26 105 55 89 92 21 108 196 175 208 199 211 189 2 187 66 18 100 178 174 101 150 40 96 80 176 117 122 135 157 172 119 195 123 168 99 29 87 49 167 202 70 58 173 203 177 109 37 200 13 62 34 193 209 142 128 110 76 222 115 5 88 188 116 23 186 47 162 155 81 219 65 77 161 152 205 69 90 14 159 44 42 48 61 204 51 15 19 39 20 32 91 103 8 104 121 6 41 210 95 86 56 22 131 71 38 35 7 82 36 9 73 > 40 1 -0.28 10 0.64 11 0.3 12 0.45 13 0.54 14 0.09 15 0.08 16 0.28 17 0.06 18 0.36 19 0.14 2 -0.36 21 -0.14 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.65 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 33 0.77 4 -0.57 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.57 8 -0.66 9 -0.73 > 10.2 > 10 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 9 donor 5 1 9 18 27 33 rings 6 14 15 22 23 30 31 rings 6 2 8 10 13 14 15 rings 6 21 24 25 26 28 29 rings > 33 > 0 > 2 > 0 > 0 > 0 > 1 > 12 > 0408EE7C00000001 > 79.1187 > 50.78 > 10763959 59 8214145200186967304 10928967 22 17916568874285760975 11315621 136 18265616477207446214 11421498 54 18339365163316268372 11443803 9 18188207715376346384 11456790 92 11599736073070792127 117089 54 17986962847144195407 12107183 9 18131078100625404745 12633046 712 18196075656616844805 13150687 139 17968674804163325516 15537594 2 18413669111021937623 20715895 44 10881398729696842149 21344244 246 18193004725758106742 25222932 49 18271799133694483494 25269216 80 17458341975484034469 354706 35 18186524332107734499 404807 78 17970074545893468347 4435113 14 18188503402178638307 44880168 125 16128656327584210461 50080093 196 17838018806174138439 5776283 40 18127419062939877332 7970288 3 17764585421903737387 > 637.8 19 4.44 2.23 24.75 4.62 -0.02 1.51 -10.33 -3.49 0.34 -2.92 -0.22 -4.44 > 1358.536 > 354.5 > 2 5 10 $$$$