44224686 -OEChem-05042401073D 34 37 0 0 0 0 0 0 0999 V2000 0.7211 2.0381 -0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 0.9545 -0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 -1.3772 0.1072 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 2.1545 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 3.3784 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 2.5741 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 -0.2939 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 1.0344 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 -1.4322 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 -0.2470 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 -0.4222 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -2.6789 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -0.2235 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9697 -1.6681 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 -2.7976 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 0.5766 0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -1.0029 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 0.5973 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 -0.9823 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 -0.1821 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 2.3199 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 4.3436 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 3.3391 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3107 2.0421 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 3.0034 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 0.4084 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -3.5685 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0522 -1.7565 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 -3.7684 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 1.1844 1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 -1.6285 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 1.2193 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 -1.5886 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1710 -0.1662 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 44224686 > 0.6 > 1 2 3 > 34 1 -0.57 10 0.36 11 -0.15 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 0.1 22 0.1 23 0.1 24 0.1 25 0.1 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.05 5 -0.2 6 -0.2 7 0.12 8 0.63 9 0.18 > 2.6 > 5 1 1 acceptor 1 3 acceptor 6 13 16 17 18 19 20 rings 6 2 3 7 8 9 10 rings 6 7 9 11 12 14 15 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A2D0AE00000001 > 66.2541 > 25.401 > 10319926 262 18268409297414579978 10411042 1 18193841676664577379 10493431 412 18195534692711527993 10608611 8 18271801316065500464 10616163 171 18410013221648178614 10646746 165 18340484483168845122 10967382 1 17761214719032275743 1100329 8 18410579479085328385 11405975 8 18268709420812189586 11646440 116 18340494452236501403 116883 192 18339084885970106558 11833330 49 18334855052016855897 12107183 9 17830161417061248786 12173636 292 18194117421848544717 12236239 1 17240478118284352010 12390115 104 18127988407535119425 12403259 415 17989483035743330464 12500047 106 18266739087031826372 12553582 1 18193573361240431775 12788726 201 18262246628248870088 13140716 1 18191874637413748363 13544592 145 17983587312355449766 138480 1 16176506738944281617 14081887 123 18339629114197956170 14178342 30 18335128761972017154 14790565 3 17763192336455557520 15099037 37 18412259553825551566 15961568 22 18191583275792230436 16752209 62 18260819393705649611 16945 1 18408608071610042383 17357779 13 18340188795786701807 17804303 29 18411983593433835664 1813 80 17676767685916959102 18915476 22 16844457028770751566 19049666 15 18200593592765206666 19141452 34 18130509759612566991 19591789 44 17689441481614519773 200 152 15068611700157740150 20510252 161 18342454829037739793 21029758 11 18267014136990754295 21033648 29 17631999906551593000 21041028 32 18191599746859220803 21065198 57 18341330007721491586 21065201 7 18410854326963969882 21267235 1 18263088863057527907 22182937 141 18200597981958325369 22224240 67 18198634225118402777 22943178 12 18202280269609272318 2297311 6 18338526329942523214 23184049 29 18336828713811226589 2334 1 17903642126679068983 23402539 116 18342730858497293367 23557571 272 18343028774576748852 23559900 14 18198062483287369622 23845131 108 17835254346452927177 2748010 2 18048045069063369815 283562 15 18410288104134705747 3091708 16 9131314863648253305 335352 9 18408603695476224567 4214541 1 18411136901304283792 474 4 16589445287824527124 5104073 3 18341323410815210650 6049 1 18202563990759050320 7364860 26 17546166767446958633 81228 2 18261116287393270579 84936 182 17333925357488238865 9709674 26 18271808978144881446 > 395.76 8.62 3.29 0.84 8.75 1.27 0.04 -1.87 0.69 -4.83 0.23 0.55 0.07 0.63 > 875.89 > 210.6 > 2 5 10 $$$$