5771440 -OEChem-03282406343D 36 38 0 0 0 0 0 0 0999 V2000 1.8278 0.3528 1.2876 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -2.4723 1.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 1.7367 -1.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8755 1.1123 0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -0.6423 -0.8759 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -3.4775 -2.1157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8136 0.4300 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3435 1.0982 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -0.8239 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 -1.7685 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9735 0.8545 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 -1.0663 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 2.1850 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 -1.8171 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6593 1.9507 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1856 2.6096 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -0.3421 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 -1.1048 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 0.3405 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6661 0.3673 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 -0.3955 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9183 1.0788 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -2.7094 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0483 2.5032 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2025 -1.2238 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3487 0.3521 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 2.6988 2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5709 2.2980 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 3.4596 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -0.2903 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2495 -1.6698 2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7458 0.9261 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 -0.4296 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9244 1.8516 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8735 2.9635 -2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2114 3.2934 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 14 2 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 23 3 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > 5771440 > 0.8 > 1 8 3 6 12 14 9 15 4 13 2 11 5 10 7 > 33 1 -0.2 10 0.08 11 -0.15 12 0.09 13 -0.15 14 0.47 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.63 23 0.49 24 0.28 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.6 6 -0.56 7 0.1 8 0.1 9 0.2 > 4.4 > 8 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 5 1 5 7 8 9 rings 6 12 17 18 19 20 21 rings 6 7 8 11 13 15 16 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 005810B000000001 > 87.5689 > 40.664 > 10319926 262 17530967977434558834 10498660 4 18343018917036292048 105312 117 18340488984094280374 12363563 72 9007067880666457418 12403259 118 17822293555943313052 12403259 415 18337968873252202090 12596602 18 15430322476658420912 12633257 1 14273459205648860488 12730499 353 18271255966529621883 12769317 202 18342170046820367961 12788726 201 17836345417984981010 12892183 10 14924209513523854516 12969540 114 18131072679405491936 13103583 49 14851606613131660856 13402501 40 18407758144479300820 13544653 18 8069757269140471522 14251751 18 11527947859018158929 15081414 286 18337119964508491013 15238133 3 17749389317321413572 17980427 23 17823420564178435543 17980427 26 18042385994221774506 1813 80 16697536879464972078 193927 3 9583522035604786649 20374829 77 11167952341783369027 20567600 254 18186513298378370461 21033648 29 18270116958857287416 21401589 2 18333735749316735753 21475661 188 18261109690213162885 21756936 100 18042962258926195520 21968339 14 18128804270647382924 23379529 103 12031203162015776045 23559900 14 17387421138323761747 2838139 119 18336536183652019044 314194 84 10665233682655465904 34797466 226 18268987589080774973 376196 1 18410009953035518378 46194498 28 18127975200599998183 495365 180 18202558475963059026 5104073 3 17386290857929839329 5223283 242 16904404409400762821 59682541 52 17346600729491272572 636775 8 8357722715432389368 7808743 9 18041279962484730033 7970288 3 11383833774839004581 9981440 41 17749111093275854587 > 470.19 13.22 3.19 1.67 5.44 1.15 -0.07 -15.51 -2.62 -0.77 -1.08 0.47 0.57 2.49 > 1018.446 > 258.8 > 2 5 10 $$$$