53383626 -OEChem-04252406133D 67 70 0 1 0 0 0 0 0999 V2000 -3.5718 3.0442 0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 0.6534 -1.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 1.1425 1.8439 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4715 1.6178 -1.7436 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -0.6709 2.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0823 2.0203 -1.5306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 -0.3475 0.5998 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2051 1.1717 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 -0.2401 0.8089 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1377 0.9711 0.9785 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9305 1.9888 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 -1.4322 1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 -1.3344 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 1.2505 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 1.7548 1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 1.1866 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 -1.8247 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 -1.7350 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 -1.9548 -0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3637 2.1098 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 0.6503 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -1.4251 1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 -2.7562 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 -2.9758 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 -2.5964 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 2.3689 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 0.9094 -1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 1.7686 -0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 -3.3765 -1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 3.7235 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 0.6060 -3.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9506 -1.7972 0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 -2.9684 -0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 -2.5688 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -0.3076 3.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 1.3733 -2.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -0.2869 1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 1.0338 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 2.7072 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 2.5809 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 -1.1939 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 -2.3383 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 -1.2863 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.6975 -1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 2.5831 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 0.0020 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5489 -3.0725 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 -3.4625 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -2.9286 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 3.0380 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 0.4150 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 -4.1733 -1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6031 3.2128 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4922 3.7827 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 4.7381 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 0.0439 -3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 1.6212 -3.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 0.0960 -3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 -1.5241 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 -3.5707 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 -2.8585 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 -1.1874 3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 0.3184 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 0.2988 4.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 1.6850 -3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6143 1.6955 -3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3538 0.2838 -2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 30 1 0 0 0 0 2 16 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 22 1 0 0 0 0 5 35 1 0 0 0 0 6 28 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 17 22 1 0 0 0 0 17 25 2 0 0 0 0 18 23 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 20 45 1 0 0 0 0 21 27 2 0 0 0 0 21 46 1 0 0 0 0 22 32 2 0 0 0 0 23 29 2 0 0 0 0 23 47 1 0 0 0 0 24 29 1 0 0 0 0 24 48 1 0 0 0 0 25 33 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 53383626 > 1.2 > 1 4 7 3 5 2 6 > 48 1 -0.43 10 0.41 12 0.41 13 -0.14 14 -0.14 15 0.66 16 0.66 17 -0.14 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 0.28 31 0.28 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 7 -0.81 8 0.12 9 0.41 > 11 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 7 8 9 10 11 rings 6 13 18 19 23 24 29 rings 6 14 20 21 26 27 28 rings 6 17 22 25 32 33 34 rings > 36 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032E91CA00000001 > 135.4445 > 45.674 > 10190108 129 18050313610754956171 1100329 8 18194970647008287155 11578080 2 18040432161947622525 12553582 1 18127122207342401003 12788726 201 18339924930566483163 13140716 1 18336541625296215393 13224815 77 18187355558296877627 133893 2 17603577543800592450 13540713 5 18261107469820150504 13583140 156 17417230117858842506 15484559 13 16964595021457690063 16090146 7 17771361776711160003 17980427 23 18191281876450736192 20600515 1 17830705713834254666 20691752 17 16950569874007717994 20764821 26 17531234025009827588 22393880 68 18272382996329140884 23559900 14 18198904704387653626 25147074 1 18260261958189556496 2818148 4 18341620321044799139 3380486 145 17173458327236610002 340366 18 18195532488870532954 460360 51 18260535706614955995 469060 322 17678177298853195269 5252454 2 18335147461769832037 57527295 17 18265636380523441006 > 700.67 10.01 4.28 2.55 1.48 0.56 0.54 -1.08 1.1 -2.98 0.14 1.88 -0.48 -2.84 > 1526.389 > 380.5 > 2 5 10 $$$$