51361444 -OEChem-04242407293D 58 61 0 1 0 0 0 0 0999 V2000 -1.0923 -2.0361 -2.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 2.5815 0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 -0.6466 -1.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -2.8698 1.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 -1.1960 1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7133 3.7390 -1.6608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 0.1708 0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9337 0.3881 -0.2031 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8362 -0.8966 -0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1236 -1.1476 -0.5203 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1924 -2.1457 -0.7379 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2237 -2.3637 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 -1.1688 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 -1.4297 -0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4888 1.3470 -0.3811 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6518 1.5981 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 -0.0284 1.5483 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5443 1.2751 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 -0.5680 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 0.1260 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -0.2020 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 1.1088 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1246 -0.0644 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 -2.6312 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 -1.7895 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 0.2254 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 3.7046 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 4.9198 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8998 0.6569 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -0.9561 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 -3.0378 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 -2.5682 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 -3.2630 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 -2.1332 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -1.2018 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 1.4316 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 2.0621 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 2.3926 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 -0.2173 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2344 2.1128 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 1.2145 2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 0.2323 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -0.8056 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 0.9497 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3413 -0.1131 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 -0.3301 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 1.1741 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 1.9279 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1885 -2.7310 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -3.5917 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -2.5023 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -2.0495 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0378 0.5656 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8617 0.1327 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -3.1186 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 4.8888 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 5.8161 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7153 4.9691 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 19 2 0 0 0 0 4 25 1 0 0 0 0 4 55 1 0 0 0 0 5 25 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 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 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 51361444 > 0.8 > 1 2 > 21 1 -0.68 11 0.28 14 0.06 15 0.28 17 0.14 19 0.49 2 -0.43 23 -0.12 25 0.66 26 -0.3 27 0.66 28 0.06 3 -0.57 4 -0.65 5 -0.57 52 0.4 53 0.15 54 0.15 55 0.5 6 -0.57 9 0.06 > 4.8 > 10 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 25 anion 6 7 10 14 15 21 22 rings 6 7 8 9 10 11 12 rings 8 8 9 13 16 17 18 19 23 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 030FB6A400000001 > 109.5582 > 50.837 > 10863032 1 18188496886243420123 1100329 8 18266463303055717864 11578080 2 17700673087650980568 11582403 64 16236118381078587653 12160290 23 17615123283359940508 12553582 1 18337679620073705538 12633257 1 18188788140807871251 12788726 201 18118126866513008722 13134695 92 18333446525960546756 13140716 1 18049442848694851080 13224815 77 18200876179832693435 133893 2 17974260399602887110 13583140 156 18114472253034316899 13681431 1 18409736161960891904 13911987 19 17825420507663894494 13965767 371 17481719554314038674 14022347 108 18266192646896248446 14223421 5 17900555763064262115 14713325 29 16676140881694365004 14955137 171 18267043776575745226 15463212 79 17111552948980696616 16728300 4 13279301227258296506 16945 1 18342465875720173990 17349148 13 18059853939947003583 17980427 23 17986650757819153620 1813 80 18339927000223702874 192875 21 18342172237643721715 20600515 1 18201998816070832062 20739085 24 18126310578344074569 20905425 154 17621604908294647287 22149856 69 17274559698013555451 2255824 54 18339086020073769532 2334 1 18339647745882195300 23558518 356 17617096245348649396 23559900 14 18341054102937458497 2748010 2 16467565084439815908 34934 24 18412546548125420414 474 4 18192433188983230080 81228 2 17903919950865142776 90316 7 18121219774998605208 9981440 41 17620749926493066928 > 541.01 7.07 4.27 1.63 5.13 5.79 -0.07 -2.08 -0.37 -4.1 0.81 0.11 -0.5 -1.18 > 1169.303 > 292 > 2 5 10 $$$$