133789 -OEChem-10181911453D 58 57 0 1 0 0 0 0 0999 V2000 -0.4100 2.6007 -1.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 2.0956 2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 0.4885 -0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 1.5261 -2.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 1.8990 -0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6819 2.7823 1.0592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2597 1.4488 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 2.6030 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 3.2279 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 2.1059 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 2.0921 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -2.8493 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 -3.2925 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -3.9096 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -2.2544 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9644 1.8671 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 1.3641 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 0.7375 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 -3.4209 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 -2.7623 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 -2.8643 -0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -3.3535 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 -0.4662 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 -1.6654 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 0.9885 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 3.6995 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 0.8224 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 0.8114 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 3.1956 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 3.2713 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 3.8308 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 3.8830 0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 2.9546 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8541 1.4429 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1764 1.4362 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1419 2.0105 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -1.9658 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 -2.5170 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 2.6932 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -4.1936 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 -3.5910 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 -4.2391 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 -4.7905 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 -1.9420 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -1.3619 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 2.5194 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3037 0.4938 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 1.0638 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -3.1110 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 -3.6316 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 -1.9813 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -3.0529 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3868 -2.6426 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3874 -3.6644 -0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5891 -3.6758 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 -0.3414 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5921 -1.7962 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3871 -0.0021 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 36 1 0 0 0 0 2 6 1 0 0 0 0 2 39 1 0 0 0 0 3 17 1 0 0 0 0 3 58 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 17 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 2 3 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 3 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 3 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 M END > 133789 > 1.4 > 1 79 173 164 29 17 199 2 141 75 157 220 9 81 218 12 162 223 91 174 166 187 193 31 130 46 224 138 36 125 132 50 159 171 212 219 60 202 65 21 169 83 191 206 179 4 137 62 163 52 215 235 148 184 161 228 68 226 145 113 71 38 147 175 18 221 66 139 183 131 13 144 112 33 100 103 69 172 160 136 181 48 117 209 30 22 216 44 41 101 47 176 149 105 84 182 80 28 237 5 78 87 61 11 64 142 155 240 106 89 158 151 213 156 205 114 57 34 127 208 104 63 118 85 234 233 82 119 116 203 54 49 222 200 128 42 70 72 37 67 238 227 120 134 133 178 58 154 10 115 207 123 168 93 180 20 129 232 239 165 25 236 94 40 39 92 53 107 217 51 45 108 122 140 77 197 8 152 185 110 225 23 214 96 98 102 43 88 143 7 194 211 204 24 126 124 135 196 59 170 192 121 19 153 97 73 231 150 195 16 146 90 167 14 186 55 95 86 76 56 99 229 32 188 198 201 74 15 210 177 189 6 111 26 27 109 35 190 230 3 > 27 1 -0.68 10 0.06 11 -0.29 14 0.14 16 -0.29 17 0.66 18 0.28 19 -0.29 2 -0.68 21 0.28 22 -0.29 23 -0.29 24 -0.29 3 -0.65 35 0.15 36 0.4 39 0.4 4 -0.57 46 0.15 49 0.15 5 0.28 55 0.15 56 0.15 57 0.15 58 0.5 6 0.28 9 0.14 > 15 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 17 anion 5 12 13 14 15 19 hydrophobe > 24 > 0 > 0 > 0 > 3 > 0 > 1 > 1 > 00020A9D00000001 > 13.8255 > 45.729 > 11186622 123 18412262878088261686 12712778 12 18195238051856661124 12788726 201 18272938210518726650 14117953 113 17762051043216367927 14251740 79 18270132338565085101 14251757 5 17832723634966131372 14289585 56 17530969051434976116 14932702 115 18202559579489943379 15264996 142 18119545236334343730 15322534 239 18338241573452666382 15351339 4 18337381768408216858 17627616 140 18408886222066190839 20765182 5 18268698433600524906 21796203 349 17187329714066178475 338550 245 18334852814597188634 373842 8 18408317787476592683 437795 70 18126875758177411710 463206 1 18410014295257867808 474144 1 18262241014953753150 6433294 58 18411416189583517118 9543594 6 18341317938478593306 > 470.43 10.24 6.55 1.47 1.93 4.01 0 1.02 1.36 0.19 -0.88 1.21 -0.68 -3.64 > 886.987 > 289.5 > 2 5 10 $$$$