84571 -OEChem-04252414553D 45 46 0 1 0 0 0 0 0999 V2000 0.1203 -0.7741 0.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 0.7096 -0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -0.5570 -0.8789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 2.0236 0.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 -2.7444 0.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 -1.6234 0.9963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 1.0764 1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 2.4892 1.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -0.1290 1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -3.1570 -1.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 2.8277 -2.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -0.1593 -0.0101 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7303 0.9882 0.8519 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1000 -0.6658 -0.0434 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3007 -1.1884 -0.3021 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2004 -1.3458 0.7744 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5672 -1.1342 0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8056 0.3444 -0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0263 1.5452 0.2663 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6285 0.9020 -0.9919 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0346 0.4346 -0.0324 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8382 -2.2579 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 2.3955 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.2658 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 0.6743 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 -1.1803 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 -1.6973 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 -0.9809 1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6334 -1.7186 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 0.4711 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 0.3766 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 2.0822 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.8625 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9887 -2.8257 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 -1.8213 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6679 2.6119 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 2.9798 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 1.6474 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -2.8471 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 -2.5572 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 1.1055 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 2.8254 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -0.1020 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -2.6425 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 2.6193 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 17 1 0 0 0 0 6 40 1 0 0 0 0 7 18 1 0 0 0 0 7 41 1 0 0 0 0 8 19 1 0 0 0 0 8 42 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 31 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 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 84571 > 0.8 > 1 38 39 28 30 20 15 8 22 16 2 32 29 31 41 33 26 6 9 18 35 40 37 25 14 44 34 42 36 23 7 3 12 4 10 24 11 21 43 5 13 27 19 17 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.56 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 6.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 14 16 17 18 20 rings 6 3 12 13 15 19 21 rings > 23 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 00014A5B00000001 > 64.9078 > 106.722 > 10366900 7 18410855490198266423 10498660 4 18040425582416349141 10608611 8 18410007736673871436 10646746 165 18260259733676104012 10871710 139 16535107650412650892 1100329 8 13440835785111131752 11370993 144 18199199408021651313 11595378 159 17313094250584782593 12173636 292 18042680616266445079 12236239 1 15574710313505286027 12553582 1 17623587345340492190 12623949 98 17986416523383768719 12633257 1 18409444773846072176 13402501 40 18410856576819665259 13583140 156 17535427661501531184 14251757 17 18194682570761527970 14866123 147 15529402325506802127 15219456 202 18341333365752959851 15375358 24 18342175578780410562 15420108 30 15885796538738720563 15635459 17 18341619213096308454 15961568 22 17896323704312957428 17357779 13 18262501715516382533 18186145 218 18193562168349689639 19049666 15 18338516313825250039 20510252 161 18335137583898263513 20600515 1 16953367194855526851 20645477 56 18335423439540986933 20645477 70 17632018555110032406 20693207 138 18268444442193173998 23114952 82 18339371781448720084 23402539 116 18187071888723702071 23526113 38 18197768908379951007 23557571 272 18186524310711310877 23559900 14 18268990882788304406 238 59 18052221108366804085 5104073 3 18409729590365290529 6049 1 18337395933067472957 621550 34 18340487871433986999 6287921 2 18194973065069931397 633830 44 17202774820627304560 6913067 236 18269258218300095167 7399639 24 18268986660212486057 81228 2 18114475530141472499 9709674 26 18412268328349402423 9925002 15 16613074006577941958 > 408.77 8.5 3.07 1.36 0.38 0.21 0.35 -0.17 -1.26 0.15 0.89 -0.02 -0.2 2.71 > 837.486 > 229.9 > 2 5 10 $$$$