442827 -OEChem-10012103393D 54 59 0 1 0 0 0 0 0999 V2000 2.7729 1.3001 -1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 0.6881 -0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 1.1517 2.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 0.2591 1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3335 -2.7084 1.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9973 -1.3968 -1.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4575 -2.4316 1.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4919 -2.0110 0.5533 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6861 -2.5864 -1.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 2.2481 -2.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 2.0474 0.5425 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4003 2.1201 -0.4985 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1703 0.7672 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 2.1135 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4009 -1.9474 0.2704 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1701 -0.8310 -0.4359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0665 1.6581 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3236 -1.3787 1.1940 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2069 0.1741 -1.0718 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4802 -0.3223 0.4801 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7096 0.4247 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 1.1987 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -0.0044 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 1.6661 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 1.3591 -1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 0.7210 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2879 0.7147 1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1657 -0.6876 -1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5666 -1.1216 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 1.2015 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 -1.4514 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5600 -2.9343 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 2.8513 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 3.1560 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 -2.6433 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 1.9294 2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 3.1141 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8298 -0.3272 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7757 -0.9533 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 -0.2976 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 -0.8253 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5012 0.2552 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 2.0308 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5170 1.9095 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6322 1.0441 -2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3763 0.3406 2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8057 -0.9450 -2.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 1.2506 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7232 -2.1213 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4203 -1.8353 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 -3.1055 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5911 -2.9617 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 -3.9335 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 2.5202 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 5 49 1 0 0 0 0 6 16 1 0 0 0 0 6 50 1 0 0 0 0 7 18 1 0 0 0 0 7 51 1 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 25 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 21 1 0 0 0 0 13 23 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 25 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 28 2 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 23 42 1 0 0 0 0 24 30 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 30 48 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 442827 > 0.8 > 3 117 83 61 107 4 56 63 22 54 32 19 28 13 99 62 94 74 15 71 8 104 100 86 89 87 111 92 64 93 35 20 12 37 106 44 14 23 46 17 105 113 51 5 36 82 10 41 60 42 101 95 108 21 66 85 1 97 102 58 18 84 27 81 76 39 80 79 78 90 68 69 52 114 88 109 72 70 48 96 24 116 55 31 11 59 34 110 115 98 45 112 9 65 77 103 73 7 67 2 43 29 38 26 25 57 47 33 53 49 75 30 16 6 50 91 40 > 41 1 -0.36 10 -0.68 11 0.14 12 0.42 13 -0.14 14 0.28 15 0.28 16 0.28 17 -0.14 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.08 22 0.08 23 -0.15 24 -0.15 25 0.28 26 0.08 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 0.08 32 0.56 4 -0.36 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.68 50 0.4 51 0.4 54 0.4 6 -0.68 7 -0.68 8 -0.36 9 -0.36 > 5.4 > 20 1 1 acceptor 1 10 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 5 1 11 12 13 21 rings 5 8 9 29 31 32 rings 6 13 21 23 28 29 31 rings 6 17 22 24 26 27 30 rings 6 2 15 16 18 19 20 rings 6 3 11 12 14 17 22 rings > 32 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C1CB00000003 > 108.1503 > 102.133 > 10 15 10519981565191391895 10670039 82 16588300558195522173 11135609 201 9510877251319010020 117089 54 17913785933648660454 11796584 16 18261108569653505600 12013929 112 17314783002288709399 12422481 6 15051464760108521808 12596602 18 13326574034093965022 12616971 3 16271932648981779025 13533116 47 18060140980926763664 1361 4 18193000550242935587 13627167 48 14562531781995914831 13692114 37 15551106938979540977 13782708 43 18344145890858759101 14251751 18 18412267224885101042 14444916 359 17967823756483950435 14848178 5 18271814509978147986 14904525 67 11819537209197453519 14910302 57 18261949747651652031 15052358 14 17895194376683906507 15064981 194 15936412256803312575 15183329 4 17748824107623870149 15475509 35 17988927807782671354 15510800 12 18201165347665797214 17349148 13 15984829280696092921 17857418 61 16343701049744068233 19377110 9 14692571043808942049 1979834 28 15625954118612975996 19958102 18 18261669363866075495 20028762 73 17846221016888083142 20105231 36 17458352949072774531 2026 5 18341890767073794279 20511986 3 13901639498189862565 21033650 10 17530966843864262113 21315764 119 17895475821548418982 21641784 216 15357967950172087749 21814621 53 18342447141468812185 22061861 79 18341895225143338613 22393880 68 18186515518929112691 2303208 19 18409168852842219905 23559900 14 18408603690485373033 25122255 55 18412269453873069707 2838139 119 8141793938482686226 32027 91 18412825763891441242 34797466 226 18189333644709864481 38570 142 15864355697119715057 392239 28 15841263766782059446 4058900 60 15285633262330215153 4173938 77 13912904036917295382 437795 70 17530969038059463269 439807 62 18409456907593303011 44880168 125 18339926034763948803 474113 269 17418089885039766703 504579 68 16443337689967982575 5104073 3 17203341008653537665 513532 50 17822569516910178176 531348 171 18130783452698692557 5364581 5 10879696711741505871 5718773 13 18339361843464667566 6608658 132 16370718206775878333 6695519 79 17189277404636695072 8988823 20 17703790370571950696 9689198 14 9006766623429363442 > 599.85 19.04 2.95 1.99 10.89 1.37 -0.05 15.06 -5.52 -1.88 0.04 0.76 -0.42 3.34 > 1345.389 > 312.8 > 2 5 10 $$$$