3037234 -OEChem-09042101253D 51 51 0 1 0 0 0 0 0999 V2000 -5.1740 0.6042 -2.8933 I 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 0.7438 -0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8912 -0.8864 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 -0.9206 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -1.7786 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -1.3905 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7189 -1.4339 -0.2693 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3719 -0.5921 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -0.9973 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8934 -0.1313 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1355 -0.0200 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 -0.5341 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7200 -2.5337 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 0.2948 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 0.9706 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2775 0.2700 1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7498 2.2512 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6556 1.5506 1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7279 -0.0481 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8917 2.5411 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0157 0.5481 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9737 1.4923 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 0.1315 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -0.9839 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -1.7219 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 -2.8274 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 -2.4491 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -1.3212 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 -1.5372 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3606 -0.6737 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 0.4691 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -2.0471 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 -0.9388 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 0.9236 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 -0.2305 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -0.4168 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -1.5978 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -2.3110 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 -3.5049 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8229 -2.6307 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 0.1231 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2047 1.3589 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1032 -0.4859 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 3.0402 -1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7671 1.7763 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1862 3.5380 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3284 -0.4880 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0091 0.7535 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9780 1.3114 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6641 2.5323 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9907 1.3691 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 3037234 > 1.2 > 2 21 149 28 151 102 101 161 18 176 142 159 26 133 76 119 169 134 55 82 148 155 113 87 118 42 192 8 129 80 92 36 91 174 79 59 110 157 61 194 180 198 46 184 104 195 85 75 45 12 107 64 152 72 171 38 117 106 32 77 19 51 33 49 145 1 167 154 124 52 100 17 50 90 37 183 88 25 30 112 115 196 139 16 98 147 123 166 48 130 84 47 121 137 23 141 44 116 187 146 143 99 199 4 27 62 67 39 53 58 34 173 6 181 136 15 20 86 93 70 109 170 197 131 96 165 138 97 60 65 22 200 191 9 95 94 178 135 126 11 66 168 140 160 108 144 190 24 5 13 122 188 185 57 179 103 150 40 71 111 78 114 153 56 83 125 189 35 54 193 163 74 182 89 3 14 177 175 31 172 81 128 68 41 10 186 69 7 164 120 43 105 162 29 132 158 156 73 127 63 > 17 1 -0.08 11 -0.14 14 0.06 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.66 2 -0.43 20 -0.15 21 0.28 3 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 7 0.14 > 12 > 4 1 1 hydrophobe 1 13 hydrophobe 1 3 acceptor 6 11 15 16 17 18 20 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 002E583200000002 > 33.6142 > 20.297 > 11315181 36 18335419089024238575 12082328 90 18202002135531991119 12089408 11 18333449864347536778 12091667 2 16805318899126660351 125118 31 18340769338818191536 12539765 74 18409739469982859998 12664476 115 18272932747984997337 14251764 18 17749107812342780750 14428016 248 17967821587619962764 14729087 3 18272651247074880816 15021287 119 16370727058149736519 15183329 4 18409724058537011826 15461852 350 17203322342651692333 15716309 27 11025804188831861799 1577012 14 18408602548619904962 17093844 174 15864065464894325903 1754908 1 12973882642119079004 17780758 139 14057002694591780381 1818759 1 12324235050323268592 18927931 339 10159694716700437743 195137 175 18409732872474801060 21360442 43 16845001420323864575 21756936 100 18202285772016266459 22288116 15 16773788225625034015 23081809 10 17967818275298240110 2838139 119 18131347518436483081 3711267 37 18260556654126079124 4169191 19 18409726249149960198 444735 82 18266740363445001272 44555599 121 18187653552456644580 445580 167 11239703202659409658 54039377 194 11311761905099534645 5758199 1 17967533485049817306 59567204 34 18272091578065738393 9953998 17 14490468656456366397 > 452.95 30.4 2.22 1.65 86.88 0.15 -0.89 14.17 1.07 -4.62 0.35 -4.39 0.83 -1.09 > 865.604 > 280.5 > 2 5 10 $$$$