49786995 -OEChem-03282406063D 55 58 0 1 0 0 0 0 0999 V2000 -1.4329 -1.2703 1.2280 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -0.4511 1.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 -2.4132 1.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -1.2674 -2.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -1.7542 -0.3534 N 0 0 1 0 0 0 0 0 0 0 0 0 1.8650 -0.7302 -0.1935 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 1.4143 -0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 -2.4474 -0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0314 -3.5979 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 -2.4698 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 -3.1671 -2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -1.4187 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 -0.2059 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6167 1.0241 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 0.3114 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0746 -0.6423 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 0.4961 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 1.8308 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0268 -0.3969 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1863 0.1572 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 1.1596 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 1.3920 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 1.5289 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3519 -1.1792 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 0.3678 3.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5602 3.0693 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 2.1925 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6352 2.3770 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 2.6167 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 3.4740 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -2.8449 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -3.8231 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -4.5087 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 -1.7717 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -3.2086 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -2.4648 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -4.0107 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -1.0876 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -1.6020 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 -1.1752 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1743 -0.1784 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 1.0681 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9034 2.0101 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 1.6941 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 -0.5182 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -1.7525 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 -1.8856 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 1.0999 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 -0.3254 3.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 0.9027 3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 3.7254 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 2.8579 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 3.1824 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 2.8796 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 4.4281 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 38 1 0 0 0 0 7 14 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 27 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 28 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 49786995 > 0.8 > 1 194 113 25 6 175 52 167 44 171 172 178 22 37 16 77 147 137 154 180 35 41 157 146 55 184 202 26 93 122 183 109 182 29 69 190 191 48 125 169 193 11 134 128 170 123 9 17 64 14 143 42 82 56 197 13 60 71 187 142 50 185 74 141 105 4 148 159 39 99 189 119 181 136 43 7 166 102 115 145 97 27 112 203 135 18 10 163 63 103 201 196 3 79 204 162 131 75 110 91 58 210 76 173 34 88 46 161 106 32 151 156 95 86 117 195 205 168 165 138 152 31 127 188 121 51 89 207 87 67 15 198 209 158 124 94 19 176 96 129 120 20 73 101 116 24 132 153 149 104 85 139 211 111 38 59 164 47 33 192 68 208 130 78 54 155 177 98 206 30 45 114 199 144 80 92 107 61 160 186 81 49 179 65 36 72 21 40 28 23 84 174 126 150 62 118 90 57 8 12 83 2 70 53 100 140 66 133 5 108 200 > 36 1 1.45 10 0.36 12 0.57 13 -0.01 14 0.31 15 0.12 16 -0.15 17 -0.14 19 0.14 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.65 30 -0.15 38 0.37 39 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.85 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.55 7 -0.62 8 0.42 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 3 19 24 25 hydrophobe 5 5 8 9 10 11 rings 6 13 14 16 18 20 22 rings 6 15 17 21 23 27 28 rings 6 7 14 18 26 29 30 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7B07300000001 > 83.304 > 50.8 > 10074138 170 18197197338644204771 10165383 225 17916325942150164456 10764073 3 17175726555311082602 10871710 139 18050860114703211220 11595378 159 18266176313225000074 12107698 1 18186522068764788714 12156800 1 16619757624415189631 12160290 23 17844814887059702886 12422481 6 18335139731070649169 12467345 10 17749105582769815176 12633257 1 17822853048664598612 12788726 201 18194955477495176926 13402501 40 18411149038624003565 13583140 156 17386832942219700246 13642711 20 16487254386998147215 13726171 33 18193302825625344456 14251764 3 17916852548275255496 14251764 38 18263927631288754209 14468879 13 18338533987927156339 14840074 17 18265910214310395565 14932701 244 16413478316795226141 14950920 106 17603578651590918994 15403338 16 17385434423680238705 20511986 3 18041834138057823124 20715895 44 17825380778984927781 21033648 29 18057018256619969352 21756936 100 17972329675092336404 22149856 69 18199209321402269977 23559900 14 17978238162337037709 23598288 3 18335129929897218246 3298306 158 18341331089589234425 3680242 22 17968107382426795041 469060 322 18054796341078504975 474144 1 17170985783010058189 5252454 2 18059870479475585834 57527293 21 18265637501114727907 6287921 2 18053968159693087293 7808743 9 18198630015501390740 9862522 239 18340195332721683647 > 588.68 10.48 4.1 2.28 4.45 0.5 -0.53 -6.2 -4.72 -2.27 2.73 1.74 1.1 -0.66 > 1265.935 > 325.5 > 2 5 10 $$$$