16425001 -OEChem-05102419223D 46 51 0 0 0 0 0 0 0999 V2000 -4.9924 1.4493 -1.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9935 1.7967 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 -2.3269 0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -5.4321 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 1.2000 -0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 2.3261 0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 -1.1208 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 -3.2588 -0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -3.8444 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 0.7208 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -0.1713 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 0.1549 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 2.0531 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 -1.5031 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 0.3481 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -2.0064 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 1.1553 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 3.2007 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 0.6332 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7385 0.5509 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 -2.5534 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 1.1163 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7239 1.3148 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 1.0412 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 0.0966 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 2.1698 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 -4.2343 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1572 1.8788 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 0.0524 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2369 2.1256 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 1.0668 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 3.2546 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 3.7914 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 2.9019 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 3.8539 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4329 0.4839 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 0.3286 2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 1.1994 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1599 -0.6952 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 3.0006 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 -4.5956 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0072 1.2517 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3778 2.9182 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 -0.7686 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8279 2.9145 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9553 1.0329 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 21 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 16 2 0 0 0 0 8 27 1 0 0 0 0 9 21 1 0 0 0 0 9 27 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 38 1 0 0 0 0 25 29 1 0 0 0 0 25 39 1 0 0 0 0 26 30 2 0 0 0 0 26 40 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 29 31 2 0 0 0 0 29 44 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 M END > 16425001 > 0.8 > 2 1 > 41 1 -0.36 10 0.01 11 -0.03 12 0.49 13 -0.04 14 0.03 15 0.03 16 0.65 17 0.1 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 0.62 22 0.08 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.84 28 0.56 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 44 0.15 45 0.15 46 0.15 5 -0.15 6 -0.5 7 -0.66 8 -0.66 9 -0.49 > 2.6 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 1 9 donor 3 5 7 12 cation 5 1 2 22 23 28 rings 5 5 6 10 12 13 rings 6 15 19 20 22 23 24 rings 6 17 25 26 29 30 31 rings 6 7 10 11 12 14 16 rings 6 8 9 14 16 21 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 00FAA02900000002 > 122.9489 > 71.388 > 10165383 225 18408323276866659957 10411042 1 17402331971906421866 105312 117 18260260863030788437 10675989 125 17975970969345343117 10693767 8 17987791887216344414 10835480 77 18200590432324112888 10906281 52 18058750077528224596 10940486 97 18118128202190251276 1100329 8 18339929332639345344 11135609 187 18411412878892154473 11135926 11 18338797810757000877 12236239 1 17632296748916695425 12293681 160 18060699485314909320 12422481 6 17458347424879499382 12597179 24 18187088334428006195 12643181 29 18411421727025443950 12969540 114 18408595955201514484 13140716 1 18410017602409494650 138480 1 17762339110999805339 13911987 19 18408881819814364157 14415360 78 18265595736673744181 14790565 3 18340215076850497464 14856354 85 15936416666653784960 14866123 147 18267871764207833866 15439362 3 18193272997482849829 15927050 60 18412824681512865975 18608769 82 18339364175647285491 20505436 4 17917431987267177733 20554085 129 18129923629498317680 21033648 29 18341323509098908960 21236236 1 18340487888476790542 21279426 13 18342184366963824526 21307412 95 18129404665128102566 21796203 349 16612559950637830978 23558518 356 17757270757917715232 23559900 14 18272375321787312336 23569917 315 18342178868815796894 23576562 1 17969791975847888196 266924 87 18193835933897702885 283562 15 18271811155588448648 335352 9 18411703184479667156 340366 18 18115312301229614412 350125 39 18194409011741879369 38695281 34 18410293596938791826 4015057 19 17274538853508282544 404807 14 14685869305979447332 4058900 60 18262242097227398641 4073 2 18269837679046578208 4408954 64 15724781710957141586 4516262 110 18340204073687948117 484989 97 18194115455539610335 5385378 56 18337963268488543089 563151 74 17982204195758499497 59755656 215 18410294666602264444 59755656 520 18411415133169327069 6669772 16 18341335500700379390 > 589.58 13.52 4.77 1.01 8.77 8.11 0.01 -13.07 2.29 -0.39 -0.18 -1.18 -0.44 0.87 > 1346.977 > 301.5 > 2 5 10 $$$$