9086539 -OEChem-04242402463D 50 52 0 0 0 0 0 0 0999 V2000 4.9712 -1.6983 -0.3892 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -2.4833 0.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 -2.1552 -1.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 -0.8398 1.9635 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8808 0.2616 -0.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0926 1.0261 -1.3803 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.1897 0.7339 -2.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 -0.1051 -0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 -0.6396 -0.3121 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8530 0.7702 -1.3665 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9232 2.7512 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0262 2.1266 -1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2656 1.7050 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1665 0.8710 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 0.4557 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8350 3.9699 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -1.3826 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 -1.1047 -1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5551 -1.4183 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 -0.8555 -1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 -1.1693 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5092 -0.8879 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -0.6287 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 -0.3185 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0951 -0.2485 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4637 0.0597 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4821 0.1859 1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2108 0.5266 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6289 0.4919 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8888 3.0848 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 1.8699 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 2.8521 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 2.1298 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3243 1.4259 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3135 0.4360 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 1.1527 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3542 0.7112 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 -0.2739 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8857 3.6984 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 4.4291 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 4.7260 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 -1.0734 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -1.6322 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 -0.6372 -2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -1.2113 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -0.4434 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 -0.1480 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -0.4197 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4276 0.0759 3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6330 0.6646 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 4 23 2 0 0 0 0 5 26 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 46 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 30 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 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 29 50 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 9086539 > 1 > 1 11 22 37 7 32 13 17 15 4 19 6 30 8 25 9 14 33 20 27 36 18 10 2 23 3 21 26 5 35 16 31 12 28 34 24 29 > 34 1 1.45 10 0.96 14 0.36 15 0.36 17 -0.01 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.12 23 0.62 24 -0.14 25 -0.11 26 0.09 27 -0.15 28 0.22 29 -0.15 3 -0.65 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.28 50 0.15 6 -0.52 7 -0.52 8 -0.85 9 -0.55 > 8.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 5 26 27 28 29 rings 6 17 18 19 20 21 22 rings 6 8 11 12 13 14 15 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 008AA64B00000001 > 53.0702 > 55.933 > 10 15 17240489138463395908 10162869 55 17989481905845606958 10533779 1 17984977348905689136 10554248 39 17917997139774392374 10625338 131 15792007832497215645 11386260 185 18202013101527587644 11505856 67 17257947412693077454 11719270 70 16515689918209126451 11761917 142 17096635518798269589 12047536 79 17894900811939117320 125118 31 18334863783711943929 12522641 126 15984560918407356708 12522641 24 17968086492296308866 12539765 74 17703523095078867775 12838862 33 18059007406737043224 13533116 47 18041565728693406802 13668630 136 12679460881298870491 13782708 43 8574434192715700771 13878862 14 18412259541520937484 14429380 56 18343298171646785932 14598715 104 17676199178888091693 14675020 138 16443060604321274634 15131766 46 18127402561485641332 15183329 4 16845580820070197641 15352257 5 10592040258957868453 15419008 91 17894906335229812349 15475509 35 12035719973263066764 155225 6 18048323533675259580 1577012 14 17346323687400449905 17134984 74 12103577381517713628 18335252 114 18131638898525695620 20157964 124 18342182159271616770 2026 5 10015325498083756772 20511986 3 18114180852256615259 20554085 129 17458340845079279417 21033648 29 17530679939536783774 21150785 3 16917348143338877681 21362857 166 15410622432576975796 21641784 216 15984840198428880274 21781051 124 13039187030500045789 21792934 111 17168416091143680006 21859007 373 17240475884658440917 22864921 267 16081633510142333528 23081809 10 17274829013066965019 23522609 53 16700923547060577875 23569943 247 12318085454943186844 24771293 8 17386853979291341294 249057 25 17202779098414848842 255183 451 17272029566785656822 34797466 226 18130518456746715790 397638 26 16805322197967174305 397830 11 18262813989276564963 4169191 19 18342464776414625761 4258327 124 17988364879129739815 437795 160 17095809919305140843 445580 167 17918272061131882897 4516262 110 18270965752207054612 57634706 306 18337387244475305042 6898599 12 17844530109374214470 > 550.5 27.27 2.62 1.85 45.86 1.86 0.39 17.44 4.3 -9.01 0.1 2.13 0.02 1.41 > 1155.869 > 310.6 > 2 5 10 $$$$