5703498 -OEChem-04252413103D 42 45 0 0 0 0 0 0 0999 V2000 -0.8345 4.8433 0.3824 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 -1.7592 1.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 -1.5582 0.1627 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 0.5696 0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 -0.5656 -0.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -1.0789 1.7738 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -1.4547 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8193 -0.9145 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 -0.4490 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -0.9914 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -0.5698 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 -1.2370 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 0.8096 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 -2.6934 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 -1.3210 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 -2.5631 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 0.0360 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 -0.2180 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 1.6885 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9626 1.2626 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 0.3986 -1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 -0.6415 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 0.2728 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 3.0573 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 2.6315 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9904 3.5289 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2193 -1.0833 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -0.6773 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 -3.6020 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -3.3614 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -1.2451 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 0.1378 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 -0.3152 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 1.3331 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 0.5765 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 0.7836 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 0.5619 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 3.7562 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 2.9988 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1762 -0.6585 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9077 -1.9323 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5780 -0.3397 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 28 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 18 33 1 0 0 0 0 19 24 1 0 0 0 0 19 34 1 0 0 0 0 20 25 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 5703498 > 0.8 > 1 5 4 6 3 2 > 39 1 -0.19 10 -0.11 11 0.12 12 -0.24 13 -0.02 14 -0.15 15 0.62 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.81 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.28 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.33 6 -0.55 7 -0.2 8 -0.01 9 0.03 > 4.2 > 8 1 2 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 7 12 14 16 rings 5 6 8 9 11 15 rings 6 13 19 20 24 25 26 rings 6 9 11 17 18 21 23 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0057074A00000001 > 103.674 > 40.686 > 10006869 2 18196647394346945479 10165383 225 17264729856683729284 10369192 42 16410668077187198120 10498660 4 18341891844856461660 10670039 82 18338528447941331068 10906281 52 18194961839006601429 1100329 8 18266463298692276215 11421498 54 18114175324385467347 11578080 2 17536836186887356615 11582403 64 15507711315281019037 11595378 159 18335697213678473546 11640471 11 17970906666232413496 12156800 1 15551120295937596760 12173636 292 18125717881521501388 12236239 1 18113616798259052806 12553582 1 18339630230910746695 12788726 201 18334292041701517931 13009979 54 17971449846609874482 13140716 1 18268707397249746126 133893 2 17691102148226545863 13782708 43 17346325873233492118 13899415 154 18337118963901871691 13965767 371 17539978269366803388 14341114 328 18113339721191657698 14347332 77 18340770330422991126 14415361 192 17605809582497155244 14787075 74 17967250931514147307 14910302 57 17917722275285080774 14955137 171 18269009737684184271 15849732 13 17846782944944736103 15927050 60 17403465563798037205 1601671 61 18342745096456115707 17492 89 18117270363929807466 18365409 1 16701447001386607263 19319366 153 17895464916795994106 20510252 161 18341891836002692015 20600515 1 18129957783241746407 20642791 35 18268433610433547212 20691752 17 17899112069631090659 20715895 44 17609198066885358357 21033648 29 17203607108080468443 21033650 10 18265637428695641788 21285901 2 17774457009106580678 21330990 113 18059581256572980683 22907989 373 18265883671064489717 23366157 5 17758955218373858085 23557571 272 18272943712809696246 23558518 356 17902512588845574539 3178227 256 18264786496906686339 3493558 16 17169252751258310295 469060 322 18339092522390492649 58260988 393 18186801357207824865 > 520.8 10.44 3.67 1.45 4.16 4.85 0.16 -3.58 0.57 -3.55 -0.01 1.06 -0.08 -0.54 > 1169.288 > 278.5 > 2 5 10 $$$$