54687004 -OEChem-04252400183D 42 44 0 0 0 0 0 0 0999 V2000 -3.5383 -1.6252 -2.1069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 -1.5028 0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 2.8349 -0.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 2.1856 0.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 1.0362 -0.2284 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 0.8188 -0.9993 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -0.3694 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -1.1896 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 0.7311 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 1.8845 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 1.6262 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 -0.5931 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 -0.9541 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 -2.5748 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 1.3313 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0184 2.1271 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7411 -2.3281 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 -3.1390 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 1.2468 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8321 0.4505 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1887 -0.8541 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 1.0470 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0876 -1.5624 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2736 0.3387 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 -0.9659 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 1.4511 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 2.8548 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 -0.3790 -0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 -3.2422 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 2.7727 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3766 1.2134 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 2.6333 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7366 -2.7618 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7552 -4.2093 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 1.1636 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 2.3142 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 0.1097 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 -1.0288 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 2.0619 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 -2.5799 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6955 0.8028 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3300 -1.5174 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 11 2 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 54687004 > 0.8 > 1 29 22 28 53 39 37 31 30 6 36 18 50 23 16 24 45 10 34 41 40 35 20 3 48 52 55 47 33 17 5 7 57 26 44 13 42 32 25 27 43 14 11 51 9 58 4 19 38 59 54 2 15 46 49 21 56 12 8 > 34 1 -0.18 10 0.3 11 0.62 12 0.05 13 -0.15 14 -0.15 15 0.62 17 -0.15 18 -0.15 19 0.44 2 -0.53 20 -0.14 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.15 29 0.15 3 -0.57 33 0.15 34 0.15 37 0.37 38 0.45 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.48 6 -0.73 7 0.12 8 0.03 9 0.03 > 5 > 7 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 donor 6 20 21 22 23 24 25 rings 6 5 7 8 9 11 12 rings 6 7 8 13 14 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0342751C00000001 > 68.6586 > 35.547 > 10090160 65 18261105331137589100 10622 236 17914586532542489911 11089746 13 10447936048448948140 11552529 35 18058165219125935535 12107183 9 18052830148126286865 12166972 35 17604160207907578086 12236239 1 18131636694911657961 12422481 6 17416967218700459910 12596602 18 17632303414515385707 12616971 3 18272367559757833895 12633257 1 17989488520248035383 12788726 201 17632029571437526121 13009979 54 17915464887723964592 13103583 49 17917439705160047275 13140716 1 18051692441011735016 13167823 11 18341331119590520103 13544653 18 18334014978115168973 13782708 43 17168421542138258698 14341114 176 18410300203057409609 146900 427 18130787897319995944 14790565 3 17903927999750341844 14849402 71 18342173419345940504 14863182 85 18334862744814733076 15064981 113 13551729856493405659 15196674 1 18409448076976453317 15238133 3 16701745951898987611 15250474 111 18201709704442076055 15510800 12 16952553522757120043 15537594 2 18271248317340210303 16110190 28 18272092682394228203 16994733 274 15553590972407451904 17349148 13 18186238416097344456 17492 89 18338232648584458542 17844677 252 18338240366709059893 19377110 9 18272923947233043432 20645477 70 18187085053178174952 21065198 48 18272374179024857153 21267235 1 18338805494796690094 21421861 104 18200606812357883388 21623969 137 18260269689093655440 221490 88 18334294223624051254 22149856 69 18262537969377552281 22393880 68 17677041322710170959 22950370 63 18411704253309254023 235170 7 16225765181896540687 23559900 14 18264758870589705064 23598288 3 17845648153965311437 314194 84 18413103983119333055 350125 39 18410577263002782338 3633792 109 18336817625445066485 3737641 26 18410014312353288844 4093350 32 16988847186192659972 4340502 62 18341047514943312800 5104073 3 18410571743273884673 5758199 1 18270682107886990928 7495541 125 18187367580390523262 > 488.79 13.09 3.11 1.2 7 0.54 -0.22 2.97 2.66 -3.96 0.09 1.85 0.12 -0.6 > 1051.597 > 269.5 > 2 5 10 $$$$