2136898 -OEChem-04252423273D 55 59 0 0 0 0 0 0 0999 V2000 -0.4344 -4.2637 -2.1033 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 0.5597 0.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9306 2.9249 -0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3567 0.0177 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -0.4123 1.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 3.0582 -0.9111 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 2.9499 -0.8986 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8416 0.4041 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 1.6199 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 1.0936 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 1.9870 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -0.0198 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 -1.6508 1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 1.8114 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 0.0775 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 2.4634 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -2.8146 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 0.9185 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 2.1061 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4468 1.3456 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 -2.9984 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 -3.6970 0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7339 -0.0257 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 2.2639 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4435 -4.0802 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 -4.7786 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 -0.4706 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8038 1.8190 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 -4.9702 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0789 0.4516 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1574 -0.2274 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3748 3.9309 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5670 -1.3935 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2919 -0.6954 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -1.5460 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2158 -1.8956 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 -0.8372 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 3.3904 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 -2.3473 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -3.5592 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 -0.7743 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 3.3338 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2453 -5.4717 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1890 -1.5456 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6057 2.5420 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -5.8121 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 0.3112 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 -1.1833 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1820 -0.4258 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 4.4949 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7642 3.4775 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 4.6197 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3067 -1.8495 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6387 -1.5590 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0477 -1.8687 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 18 1 0 0 0 0 2 31 1 0 0 0 0 3 19 1 0 0 0 0 3 32 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 23 27 1 0 0 0 0 23 41 1 0 0 0 0 24 28 2 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 26 43 1 0 0 0 0 27 30 2 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 2136898 > 0.8 > 1 18 24 28 11 31 5 17 25 2 21 23 15 30 16 13 3 27 26 29 19 9 6 12 8 10 4 14 20 22 7 > 44 1 -0.19 10 0.03 11 0.35 12 -0.05 13 0.51 14 0.35 15 -0.15 16 -0.15 17 -0.14 18 0.08 19 0.08 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 32 0.28 33 0.28 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.45 7 -0.45 8 0.1 9 0.09 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 acceptor 5 6 7 10 11 14 rings 6 17 21 22 25 26 29 rings 6 20 23 24 27 28 30 rings 6 5 8 9 10 11 12 rings 6 8 9 15 16 18 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00209B4200000001 > 153.8553 > 57.166 > 10050765 1 18192430771760927505 10190206 1 18124582335070600622 10258939 38 17821720633709365817 10906281 52 17968395480216637241 11014199 57 17691968163772684344 11135926 11 18410002235453709965 11181472 205 18268993086782241233 11421498 54 17988648454256242985 11445158 3 17677896923509659861 11488393 25 18266190426202945538 11719270 70 18409725175376357713 11963148 33 18333443253660522787 12549972 3 12030918401241034045 12788726 201 17832973228975863306 1361 2 18408605893840187664 13692114 37 18267293403811190171 14028597 1 17703524224628626945 14790565 3 18337953501427365744 14863182 85 18335425646753302678 15274700 242 18118379960409014322 15927050 60 18341613771510271774 16728300 4 17534596263476039138 17492 89 18192990427199444347 17909252 39 18124317108034285106 18365409 1 18052539073649684951 18681886 176 18408599297076863720 1979834 28 18269260301374792115 20028762 73 18410855468997833724 20771845 140 18272643554525093123 21197605 99 18334017237268369795 21267235 1 18261116287942455393 21344244 181 18130240314997008238 21344244 246 18269000778662350206 21521721 280 18340211906990592553 23559900 14 17976529525552280881 255183 313 18266718342519304208 38695281 34 18412262847912772530 4017518 198 18342186587815630590 4280585 95 17471281856367909826 4461854 278 18194981853438598219 46194498 28 18122341285718390107 5265222 85 18336838601554189388 59755656 215 18259989240661640130 6669772 16 18341337755837251910 6700243 42 16547791006797558838 9658208 31 18128248085826765536 > 639.3 14.26 6.39 1.08 20.48 7.93 -0.07 -7.42 1.36 -7.25 -2.19 -0.39 0.85 -0.1 > 1418.56 > 346.2 > 2 5 10 $$$$