60185046 -OEChem-05102404483D 72 77 0 1 0 0 0 0 0999 V2000 -3.8321 -1.6057 -1.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 0.9506 2.6432 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8996 5.9258 -0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 -1.1457 -0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 -1.5814 0.8432 N 0 0 2 0 0 0 0 0 0 0 0 0 1.8911 2.1493 0.4729 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 -2.8916 -1.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.7564 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 -0.8037 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -1.2760 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -1.7332 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 0.6681 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5953 0.8321 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 -0.2199 1.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3082 1.9117 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -1.3043 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6524 -1.0723 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 2.8312 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 -2.0267 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -0.0675 2.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9011 -0.4800 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 -2.3648 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 2.3732 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2033 2.7597 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 -1.5053 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7593 -3.3701 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 4.1841 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0309 -2.7421 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 -2.3292 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 3.7238 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 4.6143 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 -1.6509 -1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 -3.2883 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 -1.9661 -2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -3.5303 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 6.7880 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1423 0.1395 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9238 -1.5983 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7944 -2.3119 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -0.6381 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5883 -1.5748 2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -2.7736 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -0.0883 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 -0.3213 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 -1.3022 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 -2.9618 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -0.9876 2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1201 0.1885 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6317 0.3511 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5400 -0.0565 0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5049 -2.1137 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0149 -2.8452 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 1.7004 -0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2811 3.4940 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 2.0122 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 3.2493 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6632 -1.0412 -1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 -1.8022 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1518 -3.7652 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0215 -4.2237 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 4.8377 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6977 -2.4680 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5673 -3.4758 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 4.0737 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1889 1.0364 3.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 -0.8956 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 -3.8409 0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2763 -1.4652 -2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2613 -4.2694 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1071 7.7900 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 6.4991 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 6.8614 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 65 1 0 0 0 0 3 31 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 34 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 27 1 0 0 0 0 19 29 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 30 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 31 2 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 60185046 > 1 > 1 35 12 31 34 32 25 18 17 28 16 19 21 36 13 27 11 37 9 5 29 22 7 8 4 15 26 2 33 30 24 10 23 14 6 3 20 > 38 1 -0.57 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.57 17 0.06 18 -0.15 19 0.41 2 -0.68 20 0.28 23 -0.15 24 0.26 27 -0.15 29 -0.14 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 0.16 35 0.16 36 0.28 4 -0.51 5 -0.81 53 0.15 6 0.05 61 0.15 64 0.15 65 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 8 0.16 9 0.22 > 8.4 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 1 7 acceptor 4 4 8 9 10 rings 5 6 12 13 15 18 rings 6 15 18 23 27 30 31 rings 6 17 21 22 25 26 28 rings 6 5 8 11 12 13 14 rings 6 7 29 32 33 34 35 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 039659D600000001 > 97.7814 > 66.153 > 10258939 38 18340197515198697034 10411042 1 18410294692250716143 10815517 723 18126578829876656145 11062273 19 17976256056632038957 11297750 10 18272081653081372506 11331351 85 18202843266907911609 11386260 185 18338782517027203213 11445158 3 17060334102892444934 11991303 11 17612595522932857141 12522641 68 16968867147511656237 12788726 201 18116154355253156011 12988421 55 16481858074882817010 13009979 54 17988373619752399083 13540713 4 18056740071646034672 13617811 41 18337396054039058076 13673619 4 17917435293928492642 13690498 29 18270966722331580622 13782708 43 17988641848496677818 13785724 45 18411140251468445503 14068700 675 18261399910049185422 14114206 34 17676778556642877985 14556957 393 18117869649643553182 14918310 93 17846232076401619988 15081414 286 18337950211809282749 15198563 99 18266465312762835733 15324884 4 17699823178437656962 15420108 30 17404843239257636608 15444296 8 18341616954212335783 15664445 248 18266466597100903580 15876981 60 18189632557137239959 16087824 20 18048883992842931321 16090146 7 16614482941078547250 1813 80 18411979165386260011 18365409 1 17903083235232983509 19301676 85 16036629068403586847 1979834 28 18126837416233557489 21049683 271 18272378594293753634 21365058 113 18338527416827614887 21639891 77 17985542244193373746 22182313 1 18057020464185601786 22311459 1 18194686105467501581 23559900 14 18337392764120775299 24180151 248 18413674617397351660 24771750 20 17467645122579355276 255183 451 18342179998877089759 3103668 31 18190739722782398093 3388396 114 18045536160002760132 4066623 53 18409450276131890156 4144715 1 18262238945560323075 4394409 98 17466816065839040940 6700243 42 17769970920514433782 70251023 43 18411141324836158594 9658208 31 17836069079735928464 > 703.33 13.66 7.63 1.64 11.87 15.95 -0.49 -22.82 3.84 -1.95 2.91 -1.91 -0.52 2.51 > 1535.607 > 381.4 > 2 5 10 $$$$