259676 -OEChem-09042102503D 49 51 0 1 0 0 0 0 0999 V2000 3.5470 -2.5711 -0.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 -0.5912 0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3590 -0.6548 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 2.1103 -0.3957 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1389 0.6710 -0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3418 0.3501 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 2.9375 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 2.7822 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2748 1.3478 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 0.1100 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 -0.9663 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 2.5599 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 1.0174 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 -0.0930 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 -1.2858 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 -0.2945 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 0.9377 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -1.3112 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6144 0.7481 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1286 -1.5007 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0449 -0.4711 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5639 -3.4246 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -0.4822 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7316 -1.9253 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 0.1519 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 2.6900 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 3.9941 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 3.2186 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 3.3429 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 0.7332 1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4998 -0.8606 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 -1.7476 -0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 3.6214 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 2.0191 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 2.4159 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 1.7904 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 1.8905 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 -2.1192 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3237 1.5536 0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 -2.4715 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 -4.4113 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -3.5274 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 -3.0364 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1810 0.5476 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8206 -1.1628 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2103 -0.7592 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5505 -2.7313 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2496 -2.1144 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8109 -1.8957 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 259676 > 0.8 > 4 6 13 11 1 19 17 16 27 25 3 21 7 24 23 2 5 20 9 26 18 8 14 15 12 28 10 22 > 30 1 -0.36 10 0.14 11 -0.15 12 0.27 13 -0.15 14 -0.14 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.28 3 -0.36 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 0.41 6 -0.14 7 0.27 8 0.14 9 -0.14 > 5.8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 6 14 17 18 19 20 21 rings 6 4 5 6 7 8 9 rings 6 6 9 11 13 15 16 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0003F65C00000004 > 99.3926 > 35.547 > 10366900 7 18334023778761621546 10622 236 17700954773361105503 10906281 52 18116172076688879304 11963148 33 18409161104812116202 12107183 9 17910684154994183921 12166972 35 18338800126034855097 12236239 1 17846502560335550921 12516196 113 18343301465796829744 12553582 1 18341037563250815454 12596602 18 17203331121691374626 12617007 42 17240762934265838061 12623949 98 17203062772514957814 12788726 201 18115305571089292376 13004483 165 18340478959355878739 13140716 1 18267296728896085618 13533116 47 18271524320829304873 13544653 18 18335711502728621368 13631057 29 18338520725711477474 13685833 64 18409171034617131843 13862211 1 18411138022275099338 13911852 28 18338795598596019075 14347332 77 18118405043234722518 14787075 74 18334301959603845914 14790565 3 17833555970139227404 15183329 4 18408598142151887333 15352361 1 18411420587645865562 15848700 24 18333732420411378920 15848702 151 18410573989963493593 15927050 60 17695346267811273836 17349148 13 17775290478160338379 17357779 13 18187352234324805557 17857418 61 18342455946098624987 1813 80 17822014198332868397 18222031 100 18342177778119917424 18681886 176 17846215587901162138 19141452 34 18412267207847689145 200 152 18059574728570785369 20028762 73 18060137665022789470 20511986 3 17988067976735977467 20645477 70 18336261348900294441 21033650 10 16298944235002837349 21267235 1 18341621442532234899 21285901 2 17967245390736875045 21478907 32 18265050236818251585 21641784 216 17823436932673678540 22224240 67 18200021980385145264 23522609 53 18123503572678361488 23559900 14 18268425918268173489 2871803 45 18334017164454125546 3004659 81 18334574663413397336 314194 84 18409738360941943235 335352 9 18411702063535582597 3421961 26 18412542136867141832 4073 2 18261396719184006795 4214541 1 18342459236207032737 46194498 28 17676765491531569029 465052 167 18131356331719645014 5104073 3 18202289104578657563 5283173 99 18042396941934728069 5486654 2 18335991930530026750 59755656 215 18409453557793079718 6443956 14 18409731806521435161 67856867 119 18129941307858371377 9709674 26 18192152826909354131 9971528 1 18188768474179242877 9981440 41 17329144084352260233 > 471.32 13.57 3.18 0.98 10.57 0.08 0.2 -9.54 1.99 -2.12 0.05 0.11 0.28 -0.62 > 1003.306 > 264.7 > 2 5 10 $$$$