21214663 -OEChem-04232405213D 44 47 0 0 0 0 0 0 0999 V2000 7.7404 1.2997 -0.9207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 3.4557 1.1510 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 -0.7428 0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 -1.8238 1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3399 -0.9890 2.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 1.2062 2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -0.1454 -0.6082 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 0.4540 -1.4052 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -1.1063 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 -0.0936 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 -1.1233 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 0.1915 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -1.8684 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2972 -1.8524 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 -1.0764 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 0.0807 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 0.2625 -1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 0.6415 -1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -2.8908 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2972 -0.0273 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -2.3869 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 0.4199 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2707 0.9806 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0721 0.8698 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 1.2298 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6227 -0.2653 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 2.2487 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5691 0.7534 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 0.2872 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1900 2.0105 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 -2.6121 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 -0.2172 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 0.8676 -1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9307 -0.6198 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 0.8824 -2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 0.7294 -2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 -3.8888 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 -2.9267 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 1.3282 -2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 1.4549 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9495 -1.2335 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6015 0.5684 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9267 2.8039 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8785 -1.0702 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 11 2 0 0 0 0 5 29 1 0 0 0 0 5 44 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 42 1 0 0 0 0 30 43 1 0 0 0 0 M END > 21214663 > 0.8 > 3 30 23 48 29 42 33 52 53 32 13 41 43 40 50 35 49 38 55 16 51 6 54 45 34 9 17 39 28 44 47 37 31 11 8 2 24 1 46 22 7 20 19 36 10 5 12 18 25 27 26 21 15 14 4 > 41 1 -0.18 10 0.37 11 0.62 12 0.12 13 -0.11 14 0.09 15 0.09 16 -0.15 17 0.06 18 -0.15 19 -0.15 2 -0.19 20 0.05 21 -0.15 22 0.09 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.63 3 -0.28 30 -0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.65 6 -0.57 7 -0.11 8 -0.51 9 0.03 > 4.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 5 6 29 anion 5 3 14 15 19 21 rings 5 7 8 9 10 11 rings 6 12 16 18 22 23 24 rings 6 20 25 26 27 28 30 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0143B5C700000003 > 100.6362 > 50.807 > 10 15 17458064863265597341 10075450 59 17903619806062503266 10280341 67 18200586974754270153 10906281 52 17749683968841089510 11475781 23 18060704961508837940 11761917 142 18199751345231501129 11991303 11 15841261640715486597 12236239 1 18040714804913038570 12616971 3 17385722521486054614 12838862 33 18336818716288274861 13782708 43 12179847229310664528 14251764 18 17967813881536010159 14294032 229 18188776041753720668 14344974 204 12685678662446557201 15131766 46 15938687252912769887 15183329 4 18412548729573310944 15238133 3 18409730681677366408 15352257 5 12035720998953291800 15461852 350 17917429878153619983 155225 5 18199474264528450065 1577012 14 17967813885894274526 16728433 281 17987536835200678928 19304671 126 17199118708727700701 20105231 36 15357696375759690930 20511986 3 18335129865873622675 20554085 129 17988635289986580730 21033648 29 17774995821723352456 21130935 74 18333725854024082218 21150785 3 10375867498471434282 21623969 137 14851603275836492608 21781051 124 12396293734887478424 21781055 127 18334300847624106288 21859007 373 17988638601511458096 23081809 10 18040997401203235302 23522609 53 17822875167835760260 23569914 2 17127847423510043136 23569943 247 16733804437931325234 23576562 1 15769197471193403817 3178227 256 15430032167709033352 3680242 22 17458346351316912756 4073 2 18187653530391405970 4093350 32 18130788911069993046 44249763 50 17417798582534388615 44555599 121 18187374280371090436 44802255 64 17418097645903467263 4487111 67 18051699845826036481 44880568 143 16988568987553927329 504579 68 12967133839420715728 5104073 3 17458910469322116410 54039377 194 10807927185876958061 5470011 282 13901901216016623537 58083652 198 16733536234176315588 6058803 2 17316773380127671478 6328613 192 18407764741790952533 636775 72 18343301500104639352 9896288 288 10954001673561195575 999808 66 13551187792759423345 > 578.54 23.29 2.47 1.59 4.33 0.01 0.15 13.92 5.02 -4.92 0.57 3.33 0.41 -2.35 > 1278.696 > 312.4 > 2 5 10 $$$$