1433277 -OEChem-04192411143D 43 46 0 0 0 0 0 0 0999 V2000 -2.1618 0.5435 -1.3904 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 -2.4667 0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6608 -0.9950 -0.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 0.3639 0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 1.3377 0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 0.3917 0.6144 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 2.5670 0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 2.4473 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 -0.0509 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 -1.5743 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3182 0.4700 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5086 -2.2937 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8845 -0.2528 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8910 -1.7660 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 0.6281 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7848 1.0381 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 0.6185 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 1.1371 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -1.1893 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 -0.3489 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 -0.7361 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 1.4758 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 0.9912 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 -2.3363 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 0.3949 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -1.9445 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 -1.8338 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0082 0.3312 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2761 1.5470 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 -2.1698 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5688 -3.3690 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9070 0.0952 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3001 0.0008 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6051 -2.0288 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2379 -2.2539 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 0.4085 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7727 0.2299 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2113 1.9358 1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -1.4302 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 2.5313 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0533 1.6496 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 -3.0094 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8662 -2.6392 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 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 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 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 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 1433277 > 0.8 > 1 93 102 56 86 81 108 119 29 120 100 27 122 118 55 45 64 79 125 110 104 62 42 31 54 121 105 98 84 49 18 80 60 71 113 96 39 111 73 91 16 94 115 20 52 50 97 24 43 123 63 23 106 72 82 117 92 101 17 4 47 61 34 46 66 12 65 15 99 38 107 35 11 76 25 13 116 37 33 26 114 36 19 59 32 83 88 48 3 77 89 109 69 74 124 58 112 44 103 41 70 57 40 8 28 68 30 67 7 51 78 6 85 9 53 95 22 87 75 5 10 90 2 21 14 > 23 1 -0.57 15 0.57 16 0.32 17 0.05 18 0.46 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.56 3 -0.36 36 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 5 0.58 6 -0.71 7 -0.42 8 -0.23 9 0.3 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 18 cation 5 2 3 19 20 24 rings 5 5 6 7 8 18 rings 6 17 19 20 21 22 23 rings 6 9 10 11 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0015DEBD00000001 > 35.7129 > 45.827 > 10 15 11167936978970207277 10299344 5 18412831295983274579 10670039 82 14346066495323570951 10753850 27 18410007715515448928 11135609 99 18411980261463010398 11524674 6 17060338544226681583 117089 54 17537168313279779931 12166972 35 18114185237312359284 12236239 1 18202284697119629096 125118 31 10879999064053076331 12516196 113 18342457053788802400 12592606 108 18343016723394797535 12633257 1 15195274361187076425 12760667 363 18273210894478136669 13073987 5 18343864420124924496 13533116 47 18343300392598688584 1361 4 18337110184646424835 13668630 136 18410576154653592534 13673619 4 18259703411194993269 13685833 64 18411419509614374968 13782708 43 17967807249858429395 13878862 14 9078838407701763858 13955234 65 17984977352356176256 14123256 34 18411422803880950567 14251764 30 18334011705244568525 14420673 8 18410013248050933035 15183329 4 18333726914711562179 15348495 7 14620502476198203175 15352257 5 18335703862298741635 17134984 74 17603303761042153570 17492 89 18124314905301708934 18335252 98 18261678185032270568 19784866 240 18411704283479663065 20028762 73 18342454791037934678 20398071 356 18341899567049872031 20567600 247 18341326781905984491 21150785 3 17530970189738101438 21267235 1 18342462517551217966 21344244 181 18187088355655345522 21623969 137 18273218599001067847 22122407 14 9294994812820606406 22224240 67 11815892353899716341 22950370 63 18411699902639414453 22956985 138 17199406797737413526 23522609 53 18125191374682708393 23559900 14 18338791334231434705 2748736 6 8430322320355051935 2767999 5 11530480038760316343 2838139 119 8070023350622057883 2916195 48 11095889272216026605 3004659 81 18187362130008102186 314194 84 18343580776136403327 328310 630 10665221524225926495 33382 64 18412826888977485920 3472631 163 11169923770769875794 34797466 226 16805328828742765964 351380 3 18201715163139182887 4073 2 18188212129505110849 4107672 100 17677045738559323605 439807 62 18335422365852189771 46194498 28 17531244006524886548 465052 167 18272934925322413252 5104073 3 17847061077545555224 5283384 27 10879994627873806835 54039377 194 18341896252115802774 559249 180 18272652312638545193 5718773 13 18264766572263204106 59682541 52 14924213877553551898 6437827 68 18337110159045426139 7970288 3 18340484478542250506 8863177 126 18269272529368372251 999808 66 18114191865190838547 > 451.4 20.75 2.47 0.89 9.94 0.53 -0.09 13.49 -0.71 -1.55 0.2 0.82 -0.01 -0.13 > 975.84 > 247.2 > 2 5 10 $$$$