12004872 -OEChem-05052413013D 43 46 0 0 0 0 0 0 0999 V2000 -2.8365 -2.4465 0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 1.9667 -0.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -0.0405 2.8557 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1799 0.8123 1.9136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 -0.7537 0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 1.5051 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 -0.0732 -0.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 0.2094 1.8420 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.9107 -1.2330 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1230 0.1483 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 -1.7164 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1222 1.1022 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 0.6103 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 -1.2649 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -0.2624 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 1.0833 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -0.6541 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 2.0393 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 0.3094 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 1.6548 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 0.7465 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 0.0354 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7505 -0.2051 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 -0.3674 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 -0.8757 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7239 -1.0379 -1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 -1.2921 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6604 -1.9317 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0266 -1.2006 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9973 0.1205 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1426 0.4938 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4696 -1.9495 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3029 -2.6496 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 2.0720 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3800 1.2832 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 -1.7027 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 3.0929 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 2.4595 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 -1.0731 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 -0.1731 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 -1.0931 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 -1.3622 -2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4079 -1.8143 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M CHG 2 3 -1 8 1 M END > 12004872 > 0.8 > 1 10 7 5 3 8 11 6 4 2 9 > 33 1 -0.57 11 0.3 12 0.06 13 0.45 14 0.54 15 0.09 16 0.18 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 0.54 22 0.09 23 0.13 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.52 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.42 6 -0.63 7 -0.55 8 0.91 > 4.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 7 donor 6 15 16 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 5 6 13 14 15 16 rings 6 5 9 10 11 12 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00B72E0800000001 > 90.9135 > 50.887 > 10299344 5 17385446509486107147 10319926 262 18343300357927440969 11524674 6 17489871535987771847 11545043 162 18130788928112166216 11963148 33 18335136496866446875 12166972 35 17603874420293079229 12236239 1 17530687601737250077 12616971 3 14836400324269859132 12788726 201 17822291219544842600 13533116 47 16515680027067813176 13685833 64 18343588425831775932 13782708 43 17989487433146646743 13862211 1 18408323311331412599 13914758 101 16271654386592743563 14294032 229 17897730856064232013 14840074 17 16298107587958343183 15131766 46 15409460373324592128 15183329 4 17894911832655971791 15348495 7 17489302035718320451 15419008 47 17917992750455258256 15475509 35 18270391682536169050 15537594 2 17312821580459652178 18222031 100 18186240636484959044 18681886 176 18334018311416063756 21033648 29 17560503016162663368 21130935 74 17846501448034525639 21150785 3 14418138434968881267 21267235 1 18334867129902371991 21792934 111 17632297857318763281 220451 1 16877946048919895323 22956985 138 17681826307448130402 23035841 295 18334300855522937805 23081809 10 16950282880098609461 23198884 109 14707208812498167469 23516275 137 16444201798285106985 23522609 53 17387156194238636413 23559900 14 18411421751740739148 23569914 152 12978323491588647955 3004659 81 18187088372781920948 335352 9 18408045118020959301 3383291 50 18410856607761065451 3411729 13 18264767856622247948 351380 3 17749107785897704618 397830 11 17345745425535501851 4073 2 17533226494793404760 4340502 62 15698005127964944509 5104073 3 18336833116928321489 559249 180 18334295358096804191 59682541 52 14923936847514622402 59755656 215 18411704253067044550 6138700 20 18407764725091345647 86090 222 17631476513163397550 > 512.25 19.28 1.8 1.44 5.24 0.02 -0.77 -6.6 -0.84 1.58 0.21 -3.67 -0.02 0.89 > 1135.511 > 268.4 > 2 5 10 $$$$