69717189 -OEChem-04252411303D 52 55 0 1 0 0 0 0 0999 V2000 2.5931 -1.2169 -1.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 -1.9833 0.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 3.1534 0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 1.7145 -1.1157 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4222 -1.0535 -0.8896 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 -4.6101 0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 0.9815 -1.2311 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5446 1.0990 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -0.2419 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 -0.5251 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -2.5063 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 1.3570 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 1.9615 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 -0.8584 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -3.1670 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 -0.0495 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 1.3302 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 3.1040 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 1.4555 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 1.6032 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3161 -0.6601 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 2.1149 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 1.8004 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 1.9482 2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4706 0.1205 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 1.5061 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 -5.1931 1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 -5.2316 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 2.0467 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 1.2599 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 -2.7738 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 -2.8622 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -2.9163 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -2.7524 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3072 3.3690 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 3.7842 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 3.2770 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5599 1.2650 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 1.5224 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4044 -1.7380 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 3.1965 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 1.8767 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 2.1365 3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4366 -0.3516 0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2846 2.1125 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -4.7803 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 -5.0120 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 -6.2750 1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 -4.8832 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 -6.3168 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 -5.0460 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 2.3143 2.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 14 2 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 29 2 0 0 0 0 23 42 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 69717189 > 0.8 > 1 14 11 13 9 6 12 2 8 5 3 7 10 4 > 38 1 -0.57 10 0.57 11 0.3 12 -0.14 13 0.47 14 0.47 15 0.27 16 0.09 17 0.09 18 0.37 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.27 28 0.27 29 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.47 52 0.15 6 -0.81 7 0.57 8 0.11 9 0.12 > 4.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 6 12 19 20 23 24 29 rings 6 16 17 21 22 25 26 rings 6 4 5 7 8 9 10 rings 6 8 9 13 14 16 17 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0427CCC500000001 > 98.3886 > 45.714 > 10074138 170 17980456169300572042 1100329 8 17760642968501499999 11421498 54 11959195028267022637 12236239 1 17603583070859746905 12403259 226 17759806940274025871 12633257 1 18128237064888332792 12788726 201 17396429771817901034 12839892 36 18335418015108107537 13140716 1 18410573963856281182 13402501 40 18202565107219003904 14178342 30 18337956791704169287 14863182 85 18261970590700886245 15338160 23 17479998127845201112 15420108 30 18339631308990060711 15775530 1 17757815750291372444 16728300 4 17605807340011803690 17349148 13 18337106890759820101 1813 80 16009021749237524348 18681886 176 18116450304417672316 20028762 73 18125729134974438695 21033648 29 18200590422968988848 21120745 212 16974787451271684870 212916 134 18340761645428951528 21796203 349 17549016293607433995 22149856 69 18194993862677802345 22956985 138 18044934576085410666 23559900 14 18336557005864440949 3380486 77 17612824509356589764 350125 39 18339928117400600588 376196 1 17917992823395153702 392239 28 17988928894109041681 5104073 3 18341624659768844785 5171179 24 17760914161426419213 5265222 85 18337123340958824020 5385378 56 18339930316555738217 57124632 79 18337948983152905819 58807428 26 18411130359578520720 6442390 28 18412544344664857208 79837 15 18265335203899215011 9981440 41 18408605889914538139 > 564.26 8.87 5.86 1.52 4.9 11.7 0.26 -7.96 3.61 -2.87 1.02 -1.76 -0.25 1.19 > 1236.497 > 304.3 > 2 5 10 $$$$