54698642 -OEChem-04202407093D 53 56 0 1 0 0 0 0 0999 V2000 4.6930 2.3130 -2.5550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 0.1113 -2.3069 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 3.1511 0.8751 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 2.4917 0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 2.4573 1.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 -3.4356 1.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 -0.2775 0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 0.3485 -0.7576 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 0.1937 1.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -1.1055 1.1722 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -3.0757 -0.8816 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0996 -1.3838 -0.2080 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1482 -0.8778 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 1.0154 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9313 -0.2963 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 0.9986 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 1.3762 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 1.8252 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 -2.0366 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 0.5662 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -1.3321 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 1.3049 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2246 1.0768 -2.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 0.3391 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -2.7319 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 0.2822 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8807 1.2129 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 -0.7015 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -4.3921 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 1.1602 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 -0.7544 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7809 0.1765 -1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -2.1204 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -0.6366 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 -1.6554 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4410 -1.3477 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -2.3481 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3275 -2.9206 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7413 -0.3688 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6542 1.3034 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6685 2.0146 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7871 0.3528 -3.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2592 1.2584 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -0.4506 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 1.2939 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 3.5053 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -2.3757 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 1.9868 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 -1.4338 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7047 -5.0608 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 -4.2922 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -4.7911 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -1.5206 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 32 1 0 0 0 0 3 18 1 0 0 0 0 3 46 1 0 0 0 0 4 17 2 0 0 0 0 5 22 2 0 0 0 0 6 25 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 10 21 2 0 0 0 0 11 25 1 0 0 0 0 11 29 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 M END > 54698642 > 0.8 > 1 56 26 48 53 20 55 31 46 38 23 47 37 30 19 54 50 32 17 25 41 33 35 27 18 45 29 49 51 42 28 16 21 6 24 52 34 22 40 36 44 5 8 43 15 13 14 12 39 3 7 11 4 10 2 9 > 35 1 -0.18 10 -0.51 11 -0.73 12 0.26 13 0.3 14 -0.24 15 -0.24 16 -0.09 17 0.71 18 0.06 2 -0.19 20 0.3 21 0.53 22 0.72 24 0.44 25 0.63 26 -0.14 27 -0.15 28 -0.15 29 0.3 3 -0.51 30 0.18 31 -0.15 32 0.19 4 -0.57 46 0.45 47 0.37 48 0.15 49 0.15 5 -0.57 53 0.15 6 -0.57 7 0.05 8 -0.66 9 -0.3 > 5.6 > 11 1 10 acceptor 1 11 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 5 7 14 15 16 18 rings 6 26 27 28 30 31 32 rings 6 7 8 12 13 14 17 rings 6 9 10 15 16 21 22 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 0342A29200000001 > 57.1372 > 56.012 > 10 15 9295282876229104215 10319926 262 8357999736152707064 10670039 82 18337389344693642364 10693767 8 17631713998763100719 10906281 52 18335985260398051185 11578080 2 17536579722038233045 11595378 159 9655306916852831966 11991303 11 18187641444754316031 13540713 5 17910665467897498961 13690498 29 18191308389163203567 13782708 43 15913319217536445893 14251757 5 18267595769872701530 14790565 3 18340208484175977225 14840074 17 17530685394314139797 15183329 4 18333452028172505180 15475509 35 12750936889140641381 15575132 122 17676483908954186389 15840311 113 14418965152228893973 16752209 62 18412821391683182634 17980427 23 12757444842857589299 1813 80 13542469799523071496 19958102 18 18340211800190916294 20511986 3 18115024225499696420 20775438 99 17485335070822031588 21307412 95 17774731938811822422 21344244 181 17560797762066391263 21781051 124 18337394945563196227 22122407 14 16588304934493377252 22907989 373 18196960926848777440 23366157 5 17902790765213665907 23559900 14 18272087253703447944 27425 322 16805595946181921787 2838139 119 16950558883155162028 3004659 81 18335979788630893122 3298306 158 18202282485607273014 4058900 60 18041836187236615395 5104073 3 8718285566472797924 563151 248 16557932098924382563 563151 40 17915483617781086657 59755656 215 18201709635774937231 86090 222 15338849676802056220 > 604.76 14.11 3.6 2.08 5.4 3.11 0.98 -5.93 10.35 -1.81 0.55 1.16 -0.64 -0.56 > 1311.079 > 335.8 > 2 5 10 $$$$