71322488 -OEChem-04232409263D 39 41 0 0 0 0 0 0 0999 V2000 1.2214 -0.0226 -0.5713 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 -1.6923 1.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 -5.3716 -0.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5448 -0.0893 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -1.1654 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 -2.3921 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5218 1.0861 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -1.2512 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 1.1058 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 -0.1236 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 2.2877 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 -3.1933 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -1.2850 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7484 1.0043 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 3.3895 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 2.3471 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 -1.3183 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1287 0.9711 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 4.5507 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 3.5082 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 -0.1903 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 4.6101 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -2.3538 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 -4.4118 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 -3.0422 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 -2.0949 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 -2.2041 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 2.0306 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -3.5002 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 -2.1771 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 1.9204 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 3.3623 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 1.5000 1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4390 -2.2201 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7312 1.8470 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 5.4083 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 3.5549 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8120 -0.2161 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 5.5141 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 23 3 0 0 0 0 3 24 3 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 71322488 > 0.8 > 1 16 22 20 12 17 9 19 15 5 14 13 11 21 3 6 18 7 23 10 2 8 4 > 33 1 -0.62 12 0.4 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 0.36 24 0.36 27 0.15 28 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 5 0.17 6 0.14 7 0.31 8 -0.15 9 -0.15 > 4 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 1 4 5 7 8 9 rings 6 10 13 14 17 18 21 rings 6 11 15 16 19 20 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04404B7800000001 > 70.4813 > 30.448 > 10074138 170 16965735180159940160 10411042 1 18050853221613497367 1100329 8 18267582588849840850 11056379 131 17331414064519877118 11578080 2 17024009489557844957 12549972 3 17823440261425787409 12788726 201 17396708583936110947 12839892 36 18049154768379997779 13140716 1 18268994369694652110 13540713 4 18186804674109045663 13690498 29 17481147800264320886 13785724 45 18125447406108808451 138480 1 18338801104522000887 13955234 65 18339655511483753627 14178342 30 17186702357384929808 14790565 3 18050568748448426868 14856354 85 16155664903456432104 14955137 171 18410576171949681502 15042514 8 16969709373365076478 15230672 131 18120662590152870676 15664445 248 18341344305657187814 15927050 60 17978793738295828574 18785283 64 18336262426699760825 20600515 1 17769381521888463497 21033648 29 17414690113398357067 21049683 271 18262818288506724900 21120745 212 17764614026918029542 21796203 349 17907340656104470059 23366157 5 18334018306698947061 23419403 2 17896856820953392548 23559900 14 18337952295200457867 249057 25 17247549988476650622 283562 15 17613728011325397346 3091708 16 9071882974100065732 394222 165 18200888382119319339 4409770 3 17181940943449395805 5104073 3 18336558179260619979 5385378 56 18340496646516812377 58807428 26 18195798802808147032 59755656 520 17981043338343038332 6442390 28 17978522158396351301 6679774 75 18115579491793607666 67856867 119 18411976992855078691 77188 2 18194969538911850022 7808743 9 17330277676108121101 79837 15 17689152730831354082 81228 2 17478060358374058357 9841814 1 18336838493741981411 9981440 41 18049161365465446113 > 478.97 8.73 7.11 1.03 14.9 6.01 0.14 -4.72 2.51 -12.69 -1.1 -0.63 0.18 0.16 > 1046.148 > 255.4 > 2 5 10 $$$$