71731823 -OEChem-09272321113D 49 52 0 1 0 0 0 0 0999 V2000 4.7511 0.3334 -2.6158 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 1.9149 1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 -2.5040 2.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -2.4744 0.5812 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1185 -1.2266 -0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 -2.1175 -0.6028 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 3.3634 -0.6935 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 4.2170 0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 2.0603 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -2.0321 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 -1.3839 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3161 -0.0064 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 0.5845 1.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6949 -0.1821 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -1.4523 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 1.1302 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 -2.1787 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 0.0515 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 2.0060 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 1.0105 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 0.7496 2.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 0.4065 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -2.1239 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -3.3446 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 2.3307 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 3.1688 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 -0.2523 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -1.5187 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 -1.6879 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 1.1581 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 -2.9231 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 -1.3345 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 0.0538 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 0.1133 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 1.3725 2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -0.2186 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 1.2582 3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 1.3936 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1582 -3.1185 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -2.7588 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 -3.7840 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 -4.1544 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4561 2.5066 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -2.0352 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 -1.4848 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5053 -2.7625 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0035 -1.1544 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9322 4.2921 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 5.0597 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 29 1 0 0 0 0 6 11 2 0 0 0 0 7 25 2 0 0 0 0 7 26 1 0 0 0 0 8 26 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 30 3 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 27 2 0 0 0 0 22 38 1 0 0 0 0 23 28 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 71731823 > 0.6 > 1 4 3 2 > 36 1 -0.19 10 0.48 11 0.11 12 -0.05 13 0.42 14 -0.14 15 0.09 16 0.05 17 0.54 18 -0.13 19 0.08 2 -0.36 20 -0.15 22 -0.15 23 -0.15 24 0.3 25 0.16 26 0.41 27 0.19 28 -0.15 29 0.26 3 -0.57 30 0.54 34 0.15 38 0.15 39 0.15 4 -0.66 43 0.15 44 0.15 48 0.4 49 0.4 5 0.31 6 -0.71 7 -0.62 8 -0.9 9 -0.56 > 0.8 > 10 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 acceptor 5 5 6 11 12 18 rings 6 14 15 22 23 27 28 rings 6 7 16 19 20 25 26 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 04468A6F00000001 > 99.1645 > 50.748 > 10498660 4 18409168775084552159 10616163 171 17472691907020706937 11221954 11 17688584283525723490 12422481 6 17915429823468750002 12553582 1 18408880729013768941 12596599 1 17917714578308066595 12788726 201 18193004715912540408 13009979 54 17827068507773961226 13140716 1 17832688437835689147 13402501 40 18273210932990300560 13617811 41 18188489078230844389 14020679 6 18042143007137119681 14114211 68 17899445037087238647 14790565 3 17908433459278009813 14955137 171 18125753165236565507 15210252 30 18187939377902871316 15238133 3 18260822687887647530 15324884 4 17841446027025279278 15664445 248 18410857672517127252 1601671 61 18271811160103974115 17093844 170 18342450439802930152 17492 54 18116731796779584076 19319366 153 17968661506196101243 19591789 44 18052255090544077873 20642791 105 17182771078827648345 20691752 17 18261383456076693219 20764821 26 17975392647782882797 20775438 99 17840290439677194991 20905425 154 18268135479488941834 21197605 99 17618216652209540291 22182313 1 18270944791911938773 22907989 373 17688645654919909382 23559900 14 18130791174127218180 2818148 4 17984999093306093546 3052486 1 18335130999481192776 484985 159 14184269893764185780 5081480 168 17767723733221134844 57527573 199 18335968853438371032 6287921 2 17843963882186367390 6823239 73 18131348600841834922 9709674 26 18125436664400934367 > 568.49 8.59 4.2 1.8 7.18 1.9 -0.12 -0.99 2.72 0.63 -0.53 -3.04 -0.5 0.57 > 1250.62 > 307.3 > 2 5 10 $$$$