6404645 -OEChem-05112410553D 36 38 0 0 0 0 0 0 0999 V2000 -1.1843 -2.0269 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -0.9293 0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 1.5265 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 1.4664 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 1.4159 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 -0.8352 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 0.3768 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 0.5361 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 0.2476 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -2.6415 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5718 -2.6523 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 0.6133 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1895 0.6129 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 0.2073 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 0.7670 1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 0.7668 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2718 0.8438 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -1.0005 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -0.9651 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 0.2595 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 1.4107 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 -3.7335 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8844 -2.3723 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 -2.3307 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -3.3179 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 -3.2465 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.9135 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 0.5581 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 0.5547 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1235 0.8275 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1135 0.8265 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3513 0.9636 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 -1.9641 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 -1.8898 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8113 0.3111 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 2.3909 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 5 14 1 0 0 0 0 5 21 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 6404645 > 0.6 > 1 6 3 7 8 4 5 2 > 29 1 -0.84 10 0.37 11 0.37 12 -0.15 13 -0.15 14 0.31 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 0.16 28 0.15 29 0.15 3 -0.31 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.31 5 -0.62 6 0.41 7 0.31 9 0.62 > 3 > 6 1 1 cation 1 5 acceptor 3 2 4 9 cation 6 2 3 4 6 7 9 rings 6 5 14 18 19 20 21 rings 6 8 12 13 15 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0061BA2500000001 > 88.5458 > 30.446 > 10 15 17822290232403809256 10014705 185 18335134336570587356 10366900 7 17275103933960108960 10906281 52 18059029331679555068 11089746 13 17704069608218625976 11315181 36 17917711336040053720 11405975 8 18411134775501162042 11578080 2 17272839059928345578 12236239 1 17846497002954078221 12403814 3 17749105604028107277 12788726 201 17560250124051013176 12969540 114 18115009849631856951 13140716 1 18338239396051777944 13533116 47 17775004527917765846 13583140 156 17313103059720884497 13675066 3 17822015323946303600 14790565 3 18341055103475785369 15099037 51 18409165502219213060 15196674 1 18410855494672743842 15375358 24 18060144240970452046 17349148 13 18060140933571470144 17980427 23 17970062460657097500 19141452 34 18411981381916068486 19489759 90 15339119022205286457 200 152 16917065564096668500 204376 136 18409168801118132139 20602899 9 16630807737739119239 20645477 56 18186798097607072740 20645477 70 18340486660807305486 21033648 144 18271230733792183812 21033648 29 18187629302391159901 21033650 10 16557374603326173976 21236236 1 18339361967754871135 21267235 1 18337961082867069266 22182313 1 18128845038572552183 22224240 67 18334583430480742579 23227448 37 18114184197713690372 23402539 116 17917989456114744453 23536379 177 16272209656643680692 23559900 14 18343298206755630032 23569914 2 15144022946109360556 23569943 247 17485945042167814686 300161 21 18410005568543562008 335352 9 18410856543335744022 34797466 226 16081668693902082582 34934 24 18408317805009285218 350125 39 18266464398288027267 3545911 37 18408606968235937988 3759504 43 17821447967240678139 404807 14 15332123723224375774 4214541 1 18410575127961034914 4340502 62 16588030069628791873 5104073 3 18337386162792263672 542803 24 17632296765748047704 559249 180 18409160022316099706 59755656 520 18413107256317150239 69090 78 18412543201945035094 9709674 26 18272657805680216414 > 407.27 11.86 2.14 1.05 7.93 1.68 0 -4.23 0.03 -0.48 0 -1.39 0.23 0 > 888.892 > 217.4 > 2 5 10 $$$$