60158466 -OEChem-05102421183D 84 90 0 1 0 0 0 0 0999 V2000 -0.3630 2.1456 -1.2851 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 -3.1752 1.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -0.7168 -2.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 1.7744 -2.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5055 3.2363 -0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 -1.5644 -0.9331 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.7714 -0.3639 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.9138 -0.7691 0.6677 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -2.6618 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -0.9992 0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6648 -0.5417 -0.6907 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0362 -2.5039 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -2.7280 -0.0871 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7024 -0.1304 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 0.9130 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.8446 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 -1.4881 -1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 -0.2287 3.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -2.5453 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 -1.3943 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 0.1000 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 1.8717 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 -0.9011 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 0.0409 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 0.7317 3.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 2.5099 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 1.7767 3.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -2.8150 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 -2.3491 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2331 -1.3830 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 -2.8120 -1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1006 1.9489 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1581 3.3558 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -1.4891 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0715 -2.3378 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3831 2.2335 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 3.6405 0.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 -1.0176 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 3.0792 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1769 0.3580 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 -1.8635 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7032 1.2620 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7315 1.3942 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 2.3186 -1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 3.4057 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 2.3919 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 -0.4865 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8899 -2.7998 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8191 -3.1735 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -3.6225 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -1.0264 3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 -3.5089 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -2.2184 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 0.7189 2.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 2.6566 1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6513 0.6100 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 0.6702 4.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 2.5085 3.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -3.2473 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -3.5136 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 -2.6998 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2256 -1.0209 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 -3.5450 -2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 1.2891 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 3.8158 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 -0.8340 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9447 -2.7106 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 1.8087 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5733 4.3011 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5517 3.3050 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9524 0.2486 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 0.8566 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7772 -1.7328 0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6386 -2.9350 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0581 -1.5714 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6410 0.8548 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 2.2400 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 0.6324 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 4.3725 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 3.4659 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 3.2589 0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7955 2.2453 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 1.6195 -3.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 3.3648 -2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 26 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 16 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 22 2 0 0 0 0 17 19 1 0 0 0 0 18 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 23 1 0 0 0 0 20 29 2 0 0 0 0 21 24 2 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 30 2 0 0 0 0 24 56 1 0 0 0 0 25 27 2 0 0 0 0 25 57 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 58 1 0 0 0 0 28 34 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 35 1 0 0 0 0 30 62 1 0 0 0 0 31 35 2 0 0 0 0 31 63 1 0 0 0 0 32 36 1 0 0 0 0 32 64 1 0 0 0 0 33 37 2 0 0 0 0 33 65 1 0 0 0 0 34 38 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 39 2 0 0 0 0 36 68 1 0 0 0 0 37 39 1 0 0 0 0 37 69 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 70 1 0 0 0 0 40 42 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 43 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 44 2 0 0 0 0 43 78 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 45 81 1 0 0 0 0 46 82 1 0 0 0 0 46 83 1 0 0 0 0 46 84 1 0 0 0 0 M END > 60158466 > 1.2 > 3 228 121 45 146 204 38 25 241 235 139 188 206 120 186 160 179 195 147 85 54 19 172 64 116 79 187 122 61 165 142 89 222 128 240 163 101 74 114 214 130 203 194 136 144 105 229 125 11 207 213 140 234 41 148 124 53 221 218 242 190 184 167 51 14 155 227 111 5 215 63 220 197 4 243 66 239 198 170 173 55 158 129 58 6 97 35 168 182 159 13 217 68 244 94 175 232 219 49 69 118 209 42 151 150 201 180 115 109 238 28 32 223 189 185 176 208 224 76 88 191 196 202 233 171 192 20 1 65 83 193 174 48 17 77 149 181 134 87 117 119 137 132 205 23 226 106 62 110 236 157 210 84 2 37 133 141 123 211 33 10 99 212 24 231 183 154 8 70 15 50 103 12 31 52 166 145 112 73 80 113 108 26 75 230 86 46 72 127 22 60 161 92 216 156 153 104 40 16 78 100 59 131 56 199 177 91 27 102 126 200 21 164 82 93 9 225 95 7 143 90 178 138 169 36 67 71 152 30 44 96 107 81 237 98 135 47 29 57 34 162 43 18 39 > 61 1 1.45 10 0.4 11 0.66 13 0.36 14 -0.14 15 0.2 16 0.57 17 0.57 18 -0.15 19 0.36 2 -0.57 20 -0.15 21 -0.3 22 -0.15 24 -0.15 25 -0.15 26 -0.01 27 -0.15 28 0.44 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.29 35 -0.15 36 -0.15 37 -0.15 38 -0.28 39 -0.15 4 -0.65 40 0.14 41 0.14 42 0.14 43 -0.29 44 -0.28 45 0.14 46 0.14 5 -0.65 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.69 70 0.15 78 0.15 8 0.05 9 -0.66 > 8.8 > 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 41 hydrophobe 1 5 acceptor 1 8 cation 3 44 45 46 hydrophobe 4 38 40 42 43 hydrophobe 5 6 10 11 12 13 rings 5 7 10 11 14 15 rings 5 8 20 21 23 24 rings 6 14 15 18 22 25 27 rings 6 20 23 29 30 31 35 rings 6 26 32 33 36 37 39 rings 6 6 9 13 16 17 19 rings > 46 > 3 > 0 > 1 > 0 > 0 > 1 > 4 > 0395F20200000003 > 136.9866 > 76.924 > 10290309 65 17916584220093977799 10581848 31 18341890783810214280 11578080 2 18270401560306309041 12107698 1 18040146311021462528 12156800 1 16953901321198983647 12422481 6 18113625555918954636 12608794 3 18191895412233610003 13811026 1 17968377944244702683 14040221 299 16916511475041185671 15361156 5 17896054156829172668 20764821 26 18188791456680983052 21792938 131 18339915039399329149 3493558 16 18195249910441337288 392239 28 18335707074643719444 6036956 94 17828213417290783532 > 907.11 13.78 4.79 2.7 10.39 1.14 1.23 -1.79 -2.85 -0.56 -1.04 0.28 0.75 -2.15 > 1982.984 > 494.2 > 2 5 10 $$$$