53239978 -OEChem-04182412343D 38 41 0 0 0 0 0 0 0999 V2000 -5.2304 -2.2413 -2.1940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 0.3236 2.5618 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 2.0382 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 -1.6815 -0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1342 0.7909 1.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7489 -1.1457 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 2.8003 -1.0937 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 1.0547 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 2.2961 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 0.7742 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 0.3671 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 1.9229 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 0.9537 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 2.8930 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -0.2919 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 2.2043 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 -0.5161 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 0.2616 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 -0.0518 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 -1.1916 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -1.0922 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5765 -1.4027 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 -0.2630 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4007 -0.9384 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 -1.9070 0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -3.0717 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -2.8857 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -0.5937 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 3.6887 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 3.8558 -1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 -1.0964 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 2.6477 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 0.4752 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -1.5531 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 -1.6931 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -3.9383 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 -3.4828 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9493 -1.6276 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 12 2 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 18 2 0 0 0 0 6 24 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 3 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 26 27 2 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 M END > 53239978 > 0.8 > 1 9 2 4 3 5 7 6 8 > 38 1 -0.18 10 -0.01 11 -0.15 12 0.62 13 0.09 14 -0.15 15 -0.18 16 -0.15 17 0.03 18 0.57 19 -0.15 2 -0.18 20 -0.15 21 0.05 22 0.18 23 0.18 24 0.08 25 -0.15 26 -0.15 27 -0.01 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 4 -0.28 5 -0.57 6 -0.53 7 -0.55 8 0.03 9 0.12 > 3.2 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 4 21 25 26 27 rings 5 7 8 9 10 12 rings 6 17 19 20 22 23 24 rings 6 8 9 11 13 14 16 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 28 > 032C60AA00000001 > 80.8931 > 45.761 > 10 15 14620789439895068602 10319926 262 16343437123665787733 10622 236 17914033546749632431 11059845 2 17343239427776396793 11135926 11 18044102482370304684 11331351 85 18410297978238768973 11991303 11 17316758759980056933 12107183 9 18199200490232285817 12236239 1 18270684285656247963 12422481 6 18201162061682869519 12596602 18 16988843921237001490 12623949 98 18060143090399687310 12760667 363 18335139769466885499 13150687 139 17898312700348343892 13533116 47 18342458183312193976 13540713 4 18189878878007943300 13551218 46 18412826889056912471 13583140 156 16199859575258906120 1361 2 18411698803138920978 13690498 29 18114467738996970996 13692114 37 17839753560787189377 13911852 28 18338797810678035478 14211702 104 18268153230974606187 14347332 77 18409449154697000101 14739800 52 17272569692396845193 14950920 106 17203320113579476994 15081414 286 17968664950401234861 15250474 111 18057880444997143951 15361156 5 18188501185168053860 17857418 61 18201717374994904511 1813 80 18259709994873410444 19301679 30 18410301306953532665 193927 3 17967536770003414208 20028762 73 18201997724965172798 20554085 129 15482396344599872011 20567600 254 10951761950746815714 20645477 70 18114177604912659736 20775530 9 18336826377981955346 21049683 118 12031497740784466884 21279426 13 17967802839460026629 21307412 95 17978224959797441814 21401589 2 11671770589827471468 21682296 61 18261116270767490787 21728266 224 17417528133472112319 2303208 19 17022908990572958739 23175994 123 17458907145576897181 23522609 53 18125472836505316304 23559900 14 17458906058148519248 23569914 152 17469281922200379807 23569943 247 18264489473199338067 24771750 20 16811258658282062788 312425 54 17917711301015911386 34797466 226 16081374119454370087 3504750 166 18059853918503679191 3633792 109 18271236141904562919 3663271 9 17560798857356631890 46194498 28 17240766224563831716 463206 1 18340483477756874382 5104073 3 17988654025113577851 513202 73 18261676974342187917 5326457 24 18200588241167826255 5372103 7 15793446135646002710 56633871 153 18412267237749293587 57816373 69 17704072876372240518 7918774 8 17895489071506781211 9555976 147 17203338805894814923 9980921 177 16197928777518211859 9980921 52 17915714562252068503 > 530.93 16.32 3.32 1.59 3.82 0.09 0.35 13.25 4.01 -4.29 -1.74 2.49 0.09 -1.28 > 1172.816 > 287.5 > 2 5 10 $$$$