17421534 -OEChem-04262401083D 37 39 0 0 0 0 0 0 0999 V2000 0.0401 -2.7193 -0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2815 1.5584 0.4082 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6961 2.6068 -0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 -1.0118 -0.5713 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7788 -0.5195 -0.6907 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 1.6086 -0.0568 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6434 -1.9569 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 -1.6495 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 0.4189 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 -0.2209 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 0.7601 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4186 0.1441 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 2.0913 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -1.5111 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8398 1.4710 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9867 2.4436 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 -0.5528 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.5347 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 -1.6732 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 0.5019 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -1.7060 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6964 -0.6185 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -2.9877 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 -1.8705 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 -1.8085 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 -2.3322 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 0.7276 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 0.9771 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0923 -0.6047 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 2.8623 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8325 1.7462 1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 3.4775 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5163 0.3568 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 1.3977 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 -2.5359 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1909 -2.5758 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 -0.6789 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > 17421534 > 0.8 > 1 35 24 34 27 18 26 37 30 9 13 49 44 4 47 23 7 10 45 15 31 5 22 12 20 36 48 42 50 46 40 6 52 38 39 43 53 21 28 25 33 14 2 32 29 17 3 41 51 16 11 8 19 > 31 1 -0.57 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 0.69 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.52 20 0.13 21 -0.15 22 -0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.66 5 -0.55 6 0.91 7 0.3 8 0.14 9 0.44 > 4.8 > 8 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 5 donor 6 10 11 12 13 15 16 rings 6 17 18 19 20 21 22 rings 6 4 7 8 9 10 11 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0109D4DE00000001 > 68.0699 > 40.701 > 10 15 18334583434374938945 10411042 1 17620753216955629639 105312 117 16630524050769251085 10670039 82 17346331345158846872 12107183 9 18192984925114853514 12390115 104 18272665553400044535 12596602 18 17894348878349522385 12670546 177 11095879363346939491 12760667 363 7853571314630951165 12788726 201 17632301116302376457 12892183 10 18040721355054630707 13398642 44 17170693339077205116 13785724 45 17835237844962150786 14341114 176 18333736788392846209 14341114 328 18187362133955040002 14790565 3 18338519758800711916 14844126 61 18043256928307093779 14849402 71 18040715905569358980 15142526 21 18041841856408881912 15188451 53 15936986231658318995 15196674 1 18411418401502256551 15475509 35 16081638956345098058 15519825 34 16878809213267250425 16760501 71 18408326600802023225 17844677 252 18337397036884545808 17980427 23 18409450302228540437 1813 80 16226054357464374215 18222031 100 13118292455401273059 193927 3 12179847160633314403 20374829 77 8214144049436080743 20403669 9 11025801976950084873 20715895 44 18050845525148309657 21033648 29 18059283361988895992 21065198 48 18335133206883756426 21302155 148 18411143541028759693 21315764 268 18188486870195101997 21756936 100 18272081760197260838 21859007 373 17025427787334964629 2215653 11 8358246013856174259 23403322 49 8574708005755546079 23559900 14 18054799381688529999 245318 6 17751940235173038524 2838139 119 17274811407784742841 312425 54 16950285079095277489 3680242 22 18340210674149920473 38570 142 17388004051669888708 474144 1 17605579788466039309 5104073 3 18260258664398144082 59682541 52 15410623510386705500 633830 44 18341609291801294894 636775 72 17764867284488243320 7808743 9 18341893030061745923 7970288 3 8069731984626360705 90127 26 18337684047995473426 960060 61 11527940171253149882 > 420.2 14.99 2.73 0.89 4.01 0.38 0.06 9.57 3.91 0.22 -0.25 0.04 -0.15 -0.94 > 908.582 > 228.7 > 2 5 10 $$$$