54664571 -OEChem-05072420003D 63 67 0 1 0 0 0 0 0999 V2000 2.3246 -4.1099 -0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -0.1998 2.2425 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -2.0254 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8354 0.2764 0.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 0.5941 -0.4493 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3580 -0.8416 -1.2126 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 -0.3535 1.7003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 -1.3940 -1.5291 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7872 0.1413 -1.4828 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5827 -1.7418 -0.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5354 -0.5615 -0.0283 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7872 3.0010 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 1.7159 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 -1.9250 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 0.3408 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6647 3.7172 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 4.2830 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -3.0882 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -0.3556 1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 1.4556 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7095 -0.9776 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 0.2822 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 1.4118 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2419 -1.1263 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 0.4199 2.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 0.2795 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 1.1190 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -0.5614 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 1.1177 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6241 -0.5627 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5181 0.2769 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2334 -0.6079 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 -1.7128 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 0.5509 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -1.7675 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 -0.6676 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 3.0675 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 1.8085 -0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 1.5553 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2462 -2.0897 -2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -2.8433 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1547 3.2986 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 4.2212 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 5.1705 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6061 4.2457 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -3.2644 0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 -3.1533 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 2.4040 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 2.3411 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 -4.9576 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 -0.4455 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7675 -1.9216 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9614 -1.5868 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 -0.2667 3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 1.0183 3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6057 1.0854 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 1.7778 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 -1.2180 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7544 1.7731 -0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9102 -1.2393 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3114 -0.4778 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7536 -0.3486 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0709 -1.6556 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 50 1 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 35 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 49 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 54664571 > 1 > 1 6 10 11 5 12 7 4 13 3 8 2 9 14 15 > 42 1 -0.68 11 0.33 12 -0.19 13 0.37 14 0.3 15 -0.03 16 -0.2 17 -0.2 18 0.28 19 0.57 2 -0.57 20 -0.15 21 0.62 22 -0.01 23 -0.15 24 0.3 25 0.3 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.28 37 0.1 4 -0.36 42 0.1 43 0.1 44 0.1 45 0.1 48 0.15 49 0.15 5 -0.81 50 0.4 57 0.15 58 0.15 59 0.15 6 -0.47 60 0.15 7 -0.66 9 0.41 > 8.4 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 5 8 9 10 11 rings 5 6 8 9 14 15 rings 6 26 27 28 29 30 31 rings 6 6 15 20 21 22 23 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 03421D7B00000001 > 113.5522 > 51.218 > 10 15 18409448102424484217 10162869 55 18270950324488868197 10693767 8 11458413619055784176 11796584 16 17023480685291161331 12422481 6 18338220644193181332 12633257 1 18336537296222401182 13140716 1 18268982253998261204 13540713 5 18054497269445858836 13583140 156 17750493136099313285 14790565 3 17979081813941617061 14955137 171 18409443666709828052 15183329 4 11746929889916056359 15238133 3 17775004626148080488 15475509 35 17022895744456130512 15840311 113 17703785934213248672 15961568 22 14333407856813316217 17980427 23 17845068810258624876 19315092 285 15648718317545369936 1979834 28 18272933791240238734 21033648 29 17772442656897555584 21421861 104 18335420196682773884 21792934 111 18339923719792192625 21859007 373 17531795854615530333 21987483 16 17972040499434872187 22149856 69 17559978601304791467 23559900 14 18340213989944002183 23569943 247 14418678209358798673 25147074 1 18129089199110044749 3004659 81 17313400988997082423 3178227 256 18410017650096661716 3411729 13 18262806305728044380 3472631 163 15554156060447425112 4112364 45 18270675501657662208 4340502 62 17989204832835704767 5104073 3 18263928903015376771 57527452 28 16226329201776782890 58260988 587 16733559346355924820 6697151 62 18045479942753659999 > 620.12 17.04 3.55 1.9 31.12 1.71 -1.07 -0.01 -12.77 -6.29 1.08 -1.37 -0.39 0.2 > 1340.569 > 344.5 > 2 5 10 $$$$