49778328 -OEChem-04262421273D 45 48 0 0 0 0 0 0 0999 V2000 -5.7471 1.8579 0.1121 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 5.0494 -0.1337 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5352 1.3955 1.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4884 3.2810 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 -5.0093 -0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -0.9279 0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 -2.6563 0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -4.4419 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -2.3109 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 -0.9958 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -0.3958 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 -0.2749 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -3.0822 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 -0.2953 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 -2.4589 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4818 1.0150 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0269 -1.4762 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2105 1.0291 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 -0.8697 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 0.9413 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -0.2076 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 1.6035 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 1.5968 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 1.7960 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5620 1.2735 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 2.9596 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 3.1587 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 3.7407 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -5.2952 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 0.8070 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -3.0125 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 -1.4698 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 -1.8200 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 1.4118 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9334 -0.6733 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 2.5591 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -4.8378 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 1.0046 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 1.3609 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5366 1.7621 -1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9567 1.5355 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6916 0.1920 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 3.4133 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 3.7668 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 -6.3434 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 28 1 0 0 0 0 5 29 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 31 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 27 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 49778328 > 0.8 > 3 7 8 4 1 6 2 5 > 42 1 1.2 10 -0.03 11 -0.2 12 -0.18 13 0.15 14 0.03 15 -0.15 16 0.05 17 0.08 18 -0.01 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.11 26 -0.15 27 -0.15 28 0.19 29 0.57 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.65 43 0.15 44 0.15 45 0.06 5 -0.57 6 0.33 7 -0.57 8 -0.54 9 0.14 > 5 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 6 7 9 cation 5 6 7 9 11 17 rings 6 14 18 19 20 21 22 rings 6 16 23 24 26 27 28 rings 6 6 9 10 12 13 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F78E9800000003 > 79.2183 > 45.803 > 10258939 38 17895767330455061283 10411042 1 17545601149797750451 10670039 82 17542793453432152060 10673678 19 18412830170770720441 10937287 8 18339361967105660891 11059845 2 18052230059949632984 12107183 9 18263627611619011416 12422481 6 17385435540509321309 12788726 201 17471848581992911394 12925494 130 18120088378262805909 13140716 1 18408038515965687314 138480 1 18049722919406964882 13878862 14 18189318122444817261 13944108 23 17974017154336372100 13955234 65 18265617576634672003 13965767 371 18041829740522794180 14251764 75 18341622546228645145 14294032 229 18051703427189314579 14790565 3 18411701010856735535 14849402 71 18409732825066695584 15198563 99 17547578539939752167 15420108 30 18265039410107460048 15439362 3 18412546527125584468 16988056 13 18122061996869081188 17810953 82 18408887343242708544 17844677 252 18194969548309282641 18681886 176 18339636720981351858 19319366 153 18272360958688174061 19427546 62 18410293593018734779 1979834 28 18186811270367221965 20715895 44 18410005524924353216 21033648 144 18113891659386626013 21033648 29 18341043120938776232 21049683 271 17974865968913062438 21133410 127 17967533493150259788 21133410 32 14474708471854891996 21716022 299 14475289799297724286 22122407 14 18127988408110340953 23558518 356 18118959428939323602 23559900 14 18264489494773504051 23929065 36 17551492763027692082 245318 6 17969236687936988933 283562 15 17616527806580608834 3178227 256 18337682892934205314 350125 39 18335987489190944756 376196 1 18333452028072538427 4353968 344 17695628846852809100 5104073 3 18260271837199796249 6036956 94 17468478570005621213 653340 110 17691682711836047200 7808743 9 17977666738693359144 9777508 108 18124309669298173258 9849439 229 18268702982150356560 9981440 41 18336548313019224833 > 560.83 12.98 6.74 0.96 17.7 5.28 -0.05 -17.03 0.71 -6.11 -1.1 0.35 -0.37 0 > 1233.069 > 306.6 > 2 5 10 $$$$