70569981 -OEChem-05102418523D 57 60 0 1 0 0 0 0 0999 V2000 1.0250 -0.3630 -1.2409 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 2.8365 0.5862 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9793 1.5828 -0.6441 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2877 0.1932 -1.8466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 -2.2908 1.5526 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5678 0.3355 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0865 -2.1029 -0.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 -0.7375 -1.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 -0.1827 0.3120 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1140 0.9599 0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2616 0.7418 0.6932 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8925 -0.5750 0.1246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3561 0.3920 -0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9029 2.2227 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -1.4780 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 1.9001 -0.0421 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0848 -1.7858 0.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3625 -0.8129 0.6530 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1737 1.9518 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -0.3708 1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 1.7362 0.9340 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1678 0.4642 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 -0.2821 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8616 2.8493 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -1.0903 2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 -2.0246 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 0.4592 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 -1.7525 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 -2.0153 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 -0.7609 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 1.0145 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 0.6526 1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 2.4296 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5011 3.1006 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 -1.4036 -1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 -2.3335 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 2.0693 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -2.6002 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 2.8492 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 2.1795 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 0.4720 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 -0.4826 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -1.2662 1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 1.6951 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 2.5744 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8999 3.8753 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2074 2.8514 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 -0.3835 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4864 -1.0250 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 -2.0966 2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5842 0.7514 -2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 -2.9846 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 -3.0864 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 -2.3422 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 -2.0014 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4729 -2.9224 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1091 -3.0656 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 21 1 0 0 0 0 3 27 1 0 0 0 0 4 13 1 0 0 0 0 4 51 1 0 0 0 0 5 17 1 0 0 0 0 5 53 1 0 0 0 0 6 23 2 0 0 0 0 7 28 1 0 0 0 0 7 57 1 0 0 0 0 8 30 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 24 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 M END > 70569981 > 0.8 > 1 2 > 25 1 -0.34 12 0.34 13 0.34 17 0.28 18 0.28 2 -0.34 21 0.48 22 -0.28 23 0.45 26 -0.29 27 0.16 28 0.34 29 -0.14 3 -0.15 30 0.54 4 -0.68 5 -0.68 51 0.4 52 0.15 53 0.4 56 0.15 57 0.4 6 -0.57 7 -0.68 8 -0.57 > 3.4 > 12 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 5 9 10 13 14 16 rings 6 11 12 18 19 21 22 rings 6 18 22 26 27 29 30 rings 6 9 10 11 12 15 17 rings > 30 > 8 > 1 > 0 > 0 > 0 > 1 > 3 > 0434CFFD00000001 > 102.7176 > 61 > 10366900 7 18040437706581414273 10498660 4 18113897104978194396 11961588 58 17531534282094891862 12011746 2 18408047307668198790 12236239 1 17418098728082016745 12403259 226 18340762667784401913 12403259 415 18335136471264668773 12422481 6 9439407912939218140 12616971 3 13830126200308099891 12916754 54 18273215300813863209 13140716 1 17688576586934130713 13224815 77 18408599245367788209 13944108 23 16243481312108029909 14787075 74 18335418015023821963 15196674 1 18411698751224078289 15238133 3 18042677304910099704 16945 1 18342170077290944218 17349148 13 17748825211525391211 17492 89 18341324522690091223 18608769 82 18261965161936323971 19591789 44 18412541003217276107 19862831 5 18341050718524542528 20645477 70 18341047501689009304 20691752 17 17385442081359039760 21033648 29 18334008389171658856 21267235 1 18343027700349855239 21279426 13 18266743485289223956 21857420 4 15473886359927055743 221357 26 18413670205763980853 22393880 68 18336540530158903109 23522609 53 17984454972632151713 23559900 14 18200024037120325272 23569914 152 17549516541490920663 3380486 145 17904214963795243707 350125 39 18410860919665000593 4280585 95 17334220026916122238 46194498 28 18130513010991662726 474 4 17458635557414396476 497634 4 18202289104483756601 5104073 3 18343014463434619217 5281201 14 18341895177661425580 57527295 17 18261961734884737658 59755656 215 18408322185860440719 633830 44 18336257929879415143 7495541 125 17561361794498938882 9709674 26 18410291453723620691 > 566.22 11.57 2.74 1.39 1.79 0.83 -0.23 -1.7 4.41 0.67 0.02 -0.49 -0.27 0.49 > 1237.488 > 307.6 > 2 5 10 $$$$