5743 -OEChem-05062412513D 57 60 0 1 0 0 0 0 0999 V2000 1.3287 0.0906 1.2721 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -0.2132 1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 2.1297 -1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 -0.0598 -0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6113 2.3761 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 0.1011 1.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.1572 -0.2983 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9003 -1.0629 -0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4920 -0.9308 -0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2088 0.3314 -0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1045 -0.3416 0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7741 -2.2571 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 1.3861 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 -1.8333 -0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3184 1.6068 -0.1796 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6876 0.4785 -0.6239 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3175 -2.2069 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 0.4061 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -2.0792 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -0.8523 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 0.4565 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -2.7767 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 0.7849 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 1.6276 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -0.9671 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 1.9185 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5058 1.5196 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 0.2102 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 -1.1522 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -0.8187 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 -2.4488 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -3.1705 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 1.2796 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 2.2947 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -1.9286 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 2.3829 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -3.0626 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -2.4364 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -0.3763 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 1.3540 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 0.4524 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -2.0220 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -2.9903 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -2.4518 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -3.7925 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -2.8228 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 0.1591 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 1.8288 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.6132 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 0.6895 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 2.6233 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 2.9226 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -1.9274 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 2.5007 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 2.1369 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 2.3856 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9150 1.9091 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END > 5743 > 0.8 > 1 2 > 24 1 -0.34 10 0.34 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.57 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.15 56 0.15 57 0.4 6 -0.57 > 3.4 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 9 > 0000166F00000001 > 98.3968 > 61.002 > 10863032 1 18411991260314631359 10906281 52 18187661214667282980 11132069 177 18409452496250108550 11370993 70 18343865506619410939 11405975 8 18187368735256385840 11961588 58 13038608679331392464 12035758 1 18187656760881402577 12236239 1 17894627088776528032 12403259 118 18411417353683243082 12403814 3 17821727247689132117 12422481 6 18410289182092219874 12553582 1 18338817691685769637 12616971 3 17240205442951728652 12633257 1 17530965799632769070 13140716 1 18409730621131625450 13224815 77 18340214080238301326 13583140 156 17703787063293749195 13782708 43 14707504602517032393 14178342 30 18410014359508030727 14790565 3 17978236277147951892 15196674 1 18411702114257408574 15238133 3 18337963298210864413 15375358 24 18343866614784056079 15788980 27 17168139061447545292 15840311 113 17842569448957707473 1601671 61 18410579482920970076 16945 1 18271535225482107806 17349148 13 18410285938959225838 17980427 23 18260544580555700572 1813 80 17168145624632288820 19141452 34 18407760339470540567 20511986 3 17988065713040351075 20600515 1 18409739443242339341 20691752 17 17385725806893397222 20715895 44 18267303136528939713 21033648 29 17846205674863202099 21304253 335 18340495465062994509 21421861 104 17969493819603009570 21452121 103 18272367538704814954 21859007 373 17607233273713118261 22182313 1 18116992178670497404 23402539 116 18260540156396461146 23559900 14 18271255923985864862 296302 2 16487255491226663950 335352 9 18339929199220598142 34797466 226 16415200117296645773 34934 24 18271803497455219143 350125 39 18268435809867863219 3633792 109 18199742554033994285 3680242 22 18263081024641596618 392239 28 17702945984306911914 4340502 62 18202565055451984144 460360 51 18269575899776835923 5104073 3 18334294313976731088 59755656 215 18343025441888212862 633830 44 17168153367973117174 7064713 232 18411419522683893268 9709674 26 18271251521127655487 9981440 41 18412547600619865851 > 539.61 11.22 2.54 1.4 1.3 0.58 0.24 -2.28 -4.28 -1.81 -0.04 0.64 -0.2 0.29 > 1173.076 > 295.4 > 2 5 10 $$$$