68353012 -OEChem-05122402073D 41 43 0 0 0 0 0 0 0999 V2000 2.8754 -1.6873 0.2122 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.9767 -0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 1.5360 -0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 0.8304 -0.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5713 0.9485 -0.9783 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 -0.4796 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -0.3119 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3528 0.6187 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 -0.8050 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 0.4560 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 -0.6942 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 0.6273 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -1.7406 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 -1.9032 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6210 -1.0584 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 1.6174 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 -0.6440 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 -0.0593 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 1.2619 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 0.3149 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 -1.4068 1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2217 0.7665 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 2.7892 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 1.5782 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 -2.6303 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 -2.8868 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 -2.0879 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 2.6525 -0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6369 -0.3198 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 2.0255 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -0.9296 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 -1.4916 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7734 -2.4337 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2735 1.8611 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2363 0.3795 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 0.4510 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 3.5338 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 3.1079 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 2.7786 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 0.7055 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2956 1.6528 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 68353012 > 0.6 > 8 23 16 29 19 21 40 35 39 5 30 38 9 24 22 25 20 36 15 17 12 28 31 4 27 2 18 37 34 3 11 33 14 32 13 26 1 6 10 7 > 32 1 -0.08 10 0.08 11 0.04 12 0.23 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.06 18 -0.15 19 -0.15 2 -0.16 20 -0.04 21 0.14 22 0.14 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.57 40 0.4 41 0.4 5 -0.9 6 0.05 7 0.33 8 -0.15 9 0.08 > 4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 1 4 7 11 12 rings 6 11 12 15 16 18 19 rings 6 6 8 9 10 13 14 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0412FBF400000008 > 79.539 > 40.672 > 10 15 18335976554589331440 106641 1 18340775922907818747 10906281 52 18272384086749563598 11089746 13 17346875663042503714 12107183 9 17760641465673812522 12236239 1 18408600383729371862 12390115 104 17988094278736409929 12596602 18 17676486176886465184 12616971 3 15502663731864147743 12788726 201 17346326963996312496 12916748 109 18411703171362351070 13167372 99 18343022160121579496 13533116 47 17604140429361536746 13668630 136 12107787401979258096 14251764 18 18342178886632968859 14341114 176 18259988162883350498 14790565 3 18342744022218692433 15048467 5 17775007877675388627 15183329 4 16988573390121732358 15348495 7 17895480339838086432 17349148 13 11746935382382727391 19784866 170 18412268320302344951 20281389 69 18341611542115704944 20645477 56 18131348622448585710 21150785 3 13110958730123843369 21236236 1 18342456989807683761 21267235 1 18409170987715460726 23198884 109 15554450699525187223 23402539 116 18272362105238824711 23559900 14 18260824933944663680 26918003 58 17967816059047350091 300161 21 18060133271729589806 350125 39 18412262839702795480 3545911 37 18412824681897026244 4073 2 17822015345764272426 4214541 1 18411132524912158756 4340502 62 17385444306442314882 465052 167 11891335340007357298 5104073 3 18337101393296425754 542803 24 17203610402187794034 59755656 215 18411983525310854518 7226269 152 17846502530265551001 > 455.48 16.18 2.06 0.95 5.79 0.53 0.2 3.48 3.98 -0.27 -0.05 -1.15 -0.18 -0.07 > 979.401 > 254.1 > 2 5 10 $$$$