9570327 -OEChem-03282415593D 33 34 0 0 0 0 0 0 0999 V2000 -3.0741 2.5330 -0.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 -0.5123 -0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 2.1729 0.9395 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6705 0.7271 -0.6840 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4784 2.5684 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 -3.6864 0.4928 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6196 -3.5517 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3673 -0.2229 -0.2517 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0486 -1.8619 -0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 1.3214 -0.5179 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3699 0.2839 0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4997 -3.0142 0.2376 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6058 0.8057 0.2823 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2029 -0.6929 -0.4169 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0527 0.4066 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1819 1.1748 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4165 0.5551 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -0.9813 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 -1.6010 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 -0.8328 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 1.0318 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9647 0.3953 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 1.5466 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 0.0792 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9194 1.3465 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 0.0093 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 -1.5808 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 -1.3191 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -0.6347 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0128 2.4287 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7019 2.0441 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3793 -1.0045 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 2.8116 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 33 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 21 2 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 8 14 1 0 0 0 0 9 14 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 13 26 2 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 20 28 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 M CHG 6 4 -1 6 -1 8 -1 10 1 12 1 14 1 M END > 9570327 > 0.8 > 3 6 8 14 5 10 9 13 11 1 12 4 2 7 > 33 1 -0.53 10 0.91 11 -0.37 12 0.91 13 -0.51 14 0.96 15 0.09 16 0.08 17 0.13 18 -0.15 19 0.13 2 -0.28 20 -0.15 21 0.54 22 0.05 23 -0.15 24 0.22 25 -0.15 26 0.47 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.06 33 0.45 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.52 > 7 > 16 1 1 donor 1 11 donor 1 13 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 5 2 22 23 24 25 rings 6 15 16 17 18 19 20 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 13 > 0092081700000003 > 73.3826 > 81.467 > 10165383 225 18336825291988712853 10369192 42 13623530138844723395 10411042 1 18048598424646187243 10835480 77 18342733065915668480 11045977 3 18272646883151127616 11315181 36 17561083613640779704 11524674 6 17632574954974719847 11719270 70 18060134298670197462 11796584 16 18411418406477978874 12643181 29 18411133632729007922 12788726 201 17917144971266119745 13533116 47 17313657145542289448 13540713 4 18126270081820614545 14461889 52 18198334243200700224 15183329 4 18409165472692402016 15230672 131 18262513685269022066 15927050 60 18410568462779245579 17844677 252 18339087081220926464 21267235 1 18335142038016492475 21315759 40 14045740418210456868 21315764 119 18336830801676911924 21623969 137 17418383502089704054 220451 1 17821442448507967456 23559900 14 18341886445808803513 23576562 1 17750226067282067277 249057 3 18186801387636722965 3004659 81 18407757032804996520 335352 9 18410289212500051333 3545911 37 18409165489434752200 4073 2 18261114119099645482 4214541 1 18410011052452096416 44802255 64 17167850943111632455 5104073 3 18131634500230927728 559249 180 18408603673379070819 58902169 19 17603874407929871006 59755656 215 18339081493426068646 59755656 520 18259980453264229439 > 457.34 20.49 3.04 0.72 32.96 2.53 -0.01 1.87 4.35 -5.39 -0.23 0.06 -0.06 1.72 > 993.006 > 249.2 > 2 5 10 $$$$