40831226 -OEChem-04182408533D 57 59 0 1 0 0 0 0 0999 V2000 1.6426 2.6868 0.5981 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 4.4091 -0.8312 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1725 0.8358 0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 -2.0885 0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -0.9707 -0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 1.8172 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 2.9899 -0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -0.1577 -0.1727 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5549 -0.7643 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -1.2245 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 0.3285 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 1.6042 0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 2.0156 0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 0.2410 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8558 -2.3338 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4334 -0.6106 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 1.4534 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -0.9510 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 3.0081 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 1.8931 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -3.3412 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 0.9513 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 -0.1780 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2313 -4.4596 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 -1.3781 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 -0.0218 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2302 -2.4223 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1882 -1.0658 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6161 -2.2661 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 0.3295 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -1.3927 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 -1.3782 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9701 -1.6682 0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 2.5688 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 2.6378 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -1.9282 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 -2.9173 -0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6947 -3.0377 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5715 -0.1204 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2053 -1.3815 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6132 0.1316 0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 1.0059 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 3.8316 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 2.3503 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1727 1.3552 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 1.5178 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 0.5362 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 -3.3527 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 -3.4664 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -4.4445 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -4.3358 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -5.4340 0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 -1.5109 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8316 0.9092 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7846 -3.3565 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2674 -0.9441 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2499 -3.0789 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 18 2 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 42 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 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 15 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 40831226 > 1 > 1 130 157 127 178 216 230 242 219 240 26 227 60 77 222 105 235 182 155 90 165 120 233 82 133 76 213 156 79 190 71 104 232 228 186 244 243 147 55 102 140 236 205 47 180 31 58 94 143 10 21 129 212 234 148 154 166 164 38 163 44 138 201 184 215 196 53 187 24 206 170 41 78 110 11 214 239 199 27 145 203 202 226 149 49 87 8 192 29 197 131 115 66 69 18 134 124 101 34 54 112 61 221 51 75 67 231 59 159 118 100 146 19 99 188 85 46 179 200 80 114 176 224 217 195 119 223 121 151 30 74 177 150 5 173 139 73 52 158 39 174 142 122 108 89 162 43 128 141 16 135 152 106 161 168 37 68 237 194 169 33 167 42 160 204 65 98 189 126 64 88 238 92 183 25 208 175 50 103 225 241 137 48 172 97 123 211 86 17 23 32 35 81 107 181 209 171 117 70 57 3 111 83 132 191 207 22 9 229 93 6 136 218 96 125 113 56 28 198 220 63 40 7 144 45 116 62 95 4 20 84 185 12 193 109 153 2 13 15 72 91 210 14 36 > 32 1 -0.08 11 -0.18 12 -0.14 13 0.46 14 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.3 21 0.28 22 0.14 23 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.43 42 0.37 43 0.37 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.49 7 -0.73 8 0.28 9 0.18 > 10.8 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 10 15 16 hydrophobe 5 1 11 12 14 17 rings 6 23 25 26 27 28 29 rings 6 3 8 9 11 12 13 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 7 > 026F08FA00000001 > 77.8453 > 45.767 > 10076449 9 18060145345304742864 10190108 129 18337684035432110707 10838868 158 18042707124367740307 11227688 84 18268973350699777717 11488393 25 17201370572190092174 11578080 2 17025985234986405999 11963148 33 18262794073376420235 12166972 35 17748828548588848141 12422481 6 17704070698454517269 12645989 146 18268994357364469959 13402501 40 18336546114286242499 14117953 113 18411699886050006253 14341114 176 18410575128229988861 14955137 171 18338236076290192389 15064986 96 17703238330489368471 18608769 82 18412260649622603614 19591789 44 18412540990364100620 19611394 137 17970640808148072019 20028762 73 18273215304766491398 21033650 10 16877937184456205821 21267235 1 18342740706894044204 23559900 14 18337382868711141649 3178227 256 18411989082597576315 350125 39 18412262822733773532 4073 2 18411982417072388713 484989 97 18411985741629588122 5104073 3 18201151079299097984 54583773 228 18334302011539573500 59755656 215 18335137575087120495 > 576.94 17.45 4.94 0.83 5.73 0.46 0.05 -10.55 -0.46 0.91 0.19 -0.16 0.07 1.76 > 1182.844 > 335.4 > 2 5 10 $$$$