67374978 -OEChem-04172420153D 39 41 0 1 0 0 0 0 0999 V2000 -4.3606 -1.4445 -0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 0.5934 0.3604 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 -0.5666 0.0923 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4514 0.7979 0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 0.6122 0.4005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 -0.7637 0.7933 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8947 0.9606 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 -1.4598 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -0.3776 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 1.3676 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 1.5789 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 -0.7872 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 1.5143 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 2.6747 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 2.8958 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -1.5137 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7587 3.4466 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1124 -1.8298 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 -2.7240 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -2.8990 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6005 -2.0763 -1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 -1.3015 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 1.1169 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0278 -2.4988 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8853 -0.9497 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 -1.8170 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -0.3331 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 -0.2417 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3877 2.5440 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 3.0983 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 3.4995 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3032 -1.4209 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 4.4751 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1766 -1.8938 0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 -3.6020 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -3.8907 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7656 -2.0382 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 -1.5515 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 -3.1247 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 67374978 > 0.8 > 1 13 54 75 30 83 18 48 7 99 15 25 82 59 102 55 8 24 40 95 96 16 20 27 5 79 81 72 60 88 19 46 33 50 11 52 65 101 87 67 12 53 21 93 17 86 80 85 98 89 36 84 77 39 69 51 3 22 28 78 42 92 47 35 76 41 100 97 31 2 71 45 70 63 64 90 6 37 91 44 14 74 10 9 43 49 61 4 94 66 56 62 26 38 32 23 34 57 73 29 58 68 > 29 1 -0.56 10 0.41 11 0.36 13 0.14 14 -0.15 15 -0.15 16 -0.11 17 -0.15 18 -0.18 19 -0.15 2 -0.87 20 -0.15 21 0.28 23 0.4 29 0.15 3 0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 -0.71 6 0.37 7 -0.05 8 0.28 9 -0.2 > 5 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 4 acceptor 1 5 acceptor 5 3 5 7 9 13 rings 6 3 9 16 18 19 20 rings 6 4 10 11 14 15 17 rings > 21 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 04040F8200000001 > 59.8794 > 40.706 > 10366900 7 18335147513693814386 10616163 171 18338240336775897868 10906281 52 18115603667378707849 1100329 8 17618505827925397596 11552529 35 18059579027326744217 11578080 2 17702923890995407857 116883 192 18335422327076281821 12363563 72 18261402156237732019 12553582 1 18191328115520050627 12596599 1 17702402679365356575 12596602 18 16916790729171215410 13004483 165 18341601599883775127 13140716 1 18195813972669332440 13544653 18 18408046221046832077 13583140 156 14835839500325340379 14223421 5 18338798901673393288 14251757 17 18116128049105521207 1454969 45 18266175209698168300 14790565 3 17832719232767993348 15352361 1 18410291415359266607 17138139 8 16550016963707861143 17357779 13 18260828211262907015 17818456 19 17916326965217837161 19141452 34 18269843008610525089 19591789 44 17398976236721914228 20567600 247 17841705512091552127 20645477 70 18044656644899142105 21285901 2 17896303870290445773 21478907 32 18410291381342504013 221490 88 18267309729656894070 23184049 29 18190746336482796698 23559900 14 18265328405308700928 2748010 2 18338235956015088764 2871803 45 18335135397206132203 3084891 72 16823895938378311360 3459 83 18342449328218537037 46194498 28 17751345404262135895 463206 1 18196931287316865127 5283173 99 18115292381455794445 59682541 52 18194943353678226815 6442390 28 10303812120642334685 81228 2 18042418945052276145 8809292 202 17975140838081767728 9709674 26 18123468276567563868 > 406.38 8.84 3.99 1.09 5.61 1.35 -0.46 -8.04 0.93 -0.11 1.22 1.19 -0.39 0.14 > 875.17 > 225 > 2 5 10 $$$$