60189554 -OEChem-04252411173D 56 59 0 1 0 0 0 0 0999 V2000 0.5694 -2.2629 3.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 -1.4323 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8265 -0.5551 -0.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 3.5985 1.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -0.2605 0.7282 N 0 0 2 0 0 0 0 0 0 0 0 0 1.1022 1.7230 0.6742 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 -1.6689 -1.7855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -0.1067 1.9272 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0318 -0.2917 -0.3538 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9142 -1.2276 1.7130 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9018 -1.4461 0.1839 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5553 1.2696 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 1.0090 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 0.7052 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 -2.5141 2.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 0.1972 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 -1.5194 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 1.4726 -1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 -1.1347 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 1.2277 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 2.9215 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 -1.5690 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 0.6610 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 2.6899 -1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 3.3910 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4386 -1.7428 -2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -3.1343 -2.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -0.2558 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 -0.5827 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8848 -0.8957 2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -2.4004 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 2.0360 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 1.2827 2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 0.8619 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 1.6914 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -3.3130 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 -2.8515 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 0.0371 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 0.9435 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 -1.0169 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9291 -1.9248 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 2.1474 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6328 1.4889 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 -1.7563 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 -1.8012 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2976 -2.4734 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 1.3729 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 0.4819 -2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 3.0208 -2.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 -3.0919 4.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 4.3085 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1568 -1.4796 -3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -1.0049 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 -3.4075 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 -3.8846 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 -3.1814 -3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 50 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 44 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 17 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 18 2 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 60189554 > 1 > 1 8 12 9 13 10 5 11 4 6 3 7 2 > 27 1 -0.68 11 0.06 12 0.3 13 -0.03 14 0.27 15 0.28 17 0.57 18 -0.15 2 -0.57 21 0.62 22 0.28 23 0.28 24 -0.15 25 -0.14 26 0.3 3 -0.56 39 0.15 4 -0.57 44 0.37 49 0.15 5 -0.81 50 0.4 51 0.15 6 -0.47 7 -0.73 8 0.27 9 0.41 > 8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 6 3 16 19 20 22 23 rings 6 6 13 18 21 24 25 rings 8 5 6 8 9 10 11 12 13 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03966B7200000001 > 61.7275 > 50.752 > 10764073 3 14858570842372667549 10930396 42 17751892875560117688 11578080 2 17031120207390697532 12293681 160 17751664064839023166 13009979 54 17202499813702114555 13149001 5 18116177578194014170 13544653 18 16916504731525642863 15775530 1 17755050770852945122 16945 1 17823439109752111146 17909252 39 18130516313388996173 1813 80 18129382609642894414 20388580 30 18131638854657917351 20567600 347 18123460846152867753 20600515 1 17984120579272878323 21304303 282 16765600351585893556 21344244 246 18200886179196625404 22149856 69 17749117729981372019 22182313 1 17606987219215126531 22393880 68 18260261963202098031 2255824 54 18113606881543199595 23419403 2 17686951392805038834 23559900 14 18201429252120580167 238 59 18125177153707465268 239999 70 18338505430974500139 3493558 16 13778597927212211735 376196 1 18049147067119040321 4280585 95 18269837506446325766 4409770 3 16239795809413012737 44802255 64 17327764180348733236 46194498 28 18411699907160969455 474 4 17677038170579014341 497634 4 16484176683134928070 57527295 17 18055384459091589500 59755656 215 18337664325547828948 70251023 43 18341339907636985123 > 517.23 8.06 3.88 2.87 14.02 2.03 -1.37 -2.97 7.1 -5.08 -0.01 -2.3 -1.97 1.56 > 1098.21 > 285.6 > 2 5 10 $$$$