60159929 -OEChem-04242416463D 43 45 0 0 0 0 0 0 0999 V2000 -3.6328 -2.2985 -0.4591 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 2.3553 -0.4628 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5962 -1.3461 -0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 0.9486 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 -0.0297 1.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 0.4731 0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 0.1909 0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 -0.2890 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 -0.1499 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0238 -0.6233 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 0.8326 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 0.3705 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7994 -0.6804 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7847 0.5655 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 0.2721 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 0.4384 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6815 0.3143 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 0.0349 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4731 -1.2788 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9508 1.0896 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7589 -1.5378 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2367 0.8306 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6406 -0.4831 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -1.1337 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 0.1890 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 -0.6229 2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -1.6392 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 0.8596 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9264 1.8481 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 1.3719 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 0.0644 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7374 -0.4471 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6686 -1.3171 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 0.3574 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4120 1.3663 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 -0.2950 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 1.4566 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 0.8613 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -0.3909 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 1.3162 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0731 -2.5606 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 1.6519 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6416 -0.6848 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 15 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 60159929 > 0.8 > 1 71 98 96 80 66 87 25 93 34 89 106 112 44 23 100 63 99 108 41 82 75 24 20 35 40 107 8 70 72 38 42 84 59 104 33 2 97 65 19 83 61 29 7 79 53 13 37 109 18 5 52 17 86 55 43 90 16 46 21 48 94 110 54 69 67 85 22 101 49 10 62 60 95 45 102 27 3 4 64 28 111 56 92 68 12 15 91 11 81 31 57 9 73 88 32 39 47 76 51 26 36 103 6 77 14 58 105 50 30 74 78 > 25 1 -0.19 11 0.3 12 0.3 13 0.28 14 0.28 15 0.57 16 0.33 17 0.41 18 -0.14 19 0.19 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 -0.15 3 -0.56 38 0.36 4 -0.56 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.66 7 -0.9 8 0.56 > 6.8 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 5 3 4 8 13 14 rings 6 18 19 20 21 22 23 rings 6 6 8 9 10 11 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F7B900000001 > 49.7286 > 40.647 > 10299344 5 18114183029709594755 10638233 991 17022911167710220236 11315181 36 18259987089748324485 11524674 6 17132114658760894463 11796584 16 18202002131690782294 12166972 35 18260833717232392556 12236239 1 17894346657408460885 12516196 113 18113617893623289580 12730499 353 14490473076067501416 13533116 47 17313658262323190666 13668630 136 18410299107513980838 13914758 101 14189302530425710243 14123256 10 16153427255384796451 14251752 14 18341331115416917554 14251758 9 16630520739302031459 14856354 85 18260554450506766215 14933364 13 18412826893177877800 15142383 8 17846499205692078464 15183329 4 18408038498606203579 15348495 7 17489017279465775523 15537594 2 17749381577252204907 15788980 27 17489582381271424621 17844677 252 18413110580231733025 21150785 3 17313107470694313322 21267235 1 18187368770692238491 21623969 137 17346605178908521254 21641784 216 14779830387060655254 21792961 116 17346039970688382148 220451 1 18113335293085325610 22224240 67 13039182594557951516 2297311 6 18410855460893312689 23035841 295 18407758131709767851 23081809 10 16588297255117712240 23198884 109 18186241723359137113 23516275 137 18266761094060351355 23522609 53 17460053811049743100 23536379 177 18410293597023142436 23559900 14 18059285560606222897 23569943 247 17242724278669140754 3004659 81 18409167718907504428 314173 85 14979963574767347832 34797466 226 18334581265669766044 351380 3 17748541550278516687 4073 2 18187931745893568706 4325135 7 14562531795492472579 4340502 62 18343011212930508306 465052 167 17418376892219138966 5207 217 15213303036188780624 5265222 85 18269839872809632374 59755656 215 18131072593163573335 999808 66 17968107455973781443 > 431.21 20.33 1.43 1.17 1.27 0.15 -0.3 2.17 1.68 -1.97 0.2 0.96 0.03 0.3 > 910.872 > 240.4 > 2 5 10 $$$$