59680359 -OEChem-04262417343D 58 61 0 0 0 0 0 0 0999 V2000 1.3782 -3.4736 0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 2.0403 1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 1.0792 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 2.0732 -0.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2623 -0.2303 -2.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2845 0.8742 1.5874 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 -1.6037 0.4752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 0.7573 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 0.0438 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 0.3194 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 2.0931 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -1.3818 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 3.2196 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -2.1717 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 3.3705 1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7240 -1.9790 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1956 4.4189 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 -1.1051 -3.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 0.8517 -2.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1107 4.4838 0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -3.5588 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 -3.3662 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 -4.1562 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -2.2629 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -1.3789 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 -0.0676 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 -1.8612 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 0.7615 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.2793 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 -1.0321 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 2.4547 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8319 0.5085 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 -0.4701 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9261 1.0931 -2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 3.1237 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 3.4311 2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 -1.3791 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 5.3404 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 -0.5776 -4.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5938 -1.5315 -4.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -1.9531 -3.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 0.4428 -3.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 1.5153 -3.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 1.4513 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 5.4641 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 -4.2464 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -0.5955 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 -3.8313 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -5.2363 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 0.2655 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -2.8781 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 -1.4737 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2994 3.5006 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 1.8895 2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 2.4296 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 1.2826 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6178 0.2343 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2411 -0.3281 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 28 1 0 0 0 0 2 31 1 0 0 0 0 3 29 1 0 0 0 0 3 32 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 21 2 0 0 0 0 15 20 2 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 59680359 > 1 > 1 43 39 30 41 37 49 44 34 12 47 11 22 40 16 36 38 42 28 48 31 8 10 23 46 15 21 25 7 19 13 32 9 17 5 20 24 50 45 3 29 33 27 14 18 4 26 6 35 2 > 44 1 -0.57 10 0.45 11 0.14 12 0.05 13 -0.18 14 0.12 15 -0.11 16 -0.15 17 -0.15 18 0.27 19 0.27 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.09 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 0.28 32 0.28 35 0.15 36 0.15 37 0.15 38 0.15 4 0.33 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.57 7 -0.55 8 -0.33 9 0.17 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 donor 3 4 6 11 cation 5 4 6 8 9 11 rings 6 12 14 16 21 22 23 rings 6 25 26 27 28 29 30 rings 6 4 11 13 15 17 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 038EA66700000001 > 115.3179 > 50.866 > 10165383 225 17539712204273626407 10764073 3 17843993419351494273 107951 10 18126573323179942889 11513181 2 15603158352061912044 11720765 8 11060290577538924065 12082328 90 18341344357840244068 12156800 1 17695395573281373357 12173636 292 18337107839704609295 12788726 201 18339061710922747579 138480 1 16320062283969722193 14068700 675 18116720805335443430 14279260 333 18055362332438419294 14415360 78 17684082487721307750 14955137 171 17974307704911379747 15961568 22 17904765823505345072 19319366 153 17836076780416974704 19930381 70 17907578382253185385 20600515 1 18055381234135470491 22956985 138 16312476315322235690 23419403 2 17324048900292499279 350125 39 18338242673338704234 469060 322 16805324426496466519 497634 4 18187086182786281102 508706 21 18340759395409530984 5252454 2 17752498555235921582 550186 7 18200050494235050158 > 621.01 9.31 5.8 2.28 18.92 1.76 -2.8 0.43 0.02 -6.99 2.42 -1.66 0.5 0.87 > 1355.035 > 340.5 > 2 5 10 $$$$