6128 -OEChem-05062417343D 47 50 0 1 0 0 0 0 0999 V2000 -4.9441 -1.0694 -0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5582 0.1496 -1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6332 0.7753 0.3577 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1972 -0.4487 -0.1473 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0218 0.7137 -0.2841 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7776 -0.5708 0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6677 -0.4669 0.4229 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5680 -1.7904 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -1.7559 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 2.0810 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 1.8316 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 0.9105 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 -0.2402 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 2.1114 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3245 1.2615 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4769 -1.5514 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -0.7623 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -0.7957 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 -1.4287 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 1.0952 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 -0.0495 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 0.7299 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 -0.3155 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 0.7045 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5768 -2.0768 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -2.5937 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 -1.6981 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -2.6993 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 2.9394 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 2.2001 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 2.7682 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 2.0392 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 2.1382 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 3.0474 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4267 1.5313 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 1.5778 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 -1.4793 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -2.5573 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 0.0482 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 -1.6869 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -0.8305 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 -0.1493 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 -1.8316 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -0.6701 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -2.1578 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2887 -1.6257 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 2.0862 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 M END > 6128 > 0.6 > 1 > 12 1 -0.57 12 -0.28 13 0.45 14 0.14 15 0.06 19 0.06 2 -0.57 20 -0.14 21 0.49 47 0.15 6 0.06 7 0.14 > 1.6 > 6 1 1 acceptor 1 2 acceptor 5 5 6 11 13 15 rings 6 3 4 5 6 8 9 rings 6 3 4 7 10 12 14 rings 6 7 12 16 19 20 21 rings > 21 > 5 > 0 > 0 > 0 > 0 > 1 > 10 > 000017F000000001 > 59.3303 > 30.544 > 10366900 7 18040431122728839217 10498660 4 18261385611965887069 10759866 29 17822849758677003688 10967382 1 18411979178191624562 11132069 177 18341043099257717312 11471102 20 18412543236652803172 12011746 2 18408881841478610949 12236239 1 17967811631194517666 12403259 226 18270673281628697777 12403259 415 18411409618938136669 12788726 201 18196369217399340177 13221675 6 18409447020156055282 13224815 77 18040435494657419297 14790565 3 17837220272389224617 15099037 51 18412544292882494231 15196674 1 18411698764071907581 15238133 3 17969486148247976256 15536298 74 18272364317184093416 1601671 61 18411418371585457844 16752209 62 18340477877140132305 16945 1 18266739267040586313 17349148 13 17346598595008258823 17804303 29 18342457053925900221 1813 80 13758082900548983344 18186145 218 18115015334410705517 19862831 5 18409728452151561272 200 152 17918273151589196349 20645477 70 18339917211945814580 20871999 31 18409730651164156967 21267235 1 18412834598243569031 21637258 2 15769499721322031724 221357 26 18413384341668368949 221490 88 18266181814655807858 22393880 68 18337379496475661405 23175994 123 16917074360395497328 23402539 116 18342735187639321612 23402655 69 18409451362795298428 23493267 7 18040718064856091515 23559900 14 18201147845109530768 2748010 2 18409719677712905497 2838139 119 16226626211845005532 2871803 45 18334008402124729660 296302 2 15140680284557860808 3004659 81 18262239911785539638 3286 77 16558742421117526859 335352 9 18267864977968874677 34934 24 18411131450990798168 350125 39 18411984633670957265 4280585 95 17406843882575105278 4340502 62 16443355230044831097 474 4 17313111894895718004 4921388 177 16515697666487766643 4990 188 18273217482477908148 5104073 3 18411135818434520912 633830 44 17821728377328808124 7364860 26 18200868612337753280 9709674 26 18338510975592435579 > 420.43 9.31 2.1 1.09 1.57 0.41 0.46 -0.46 -2.98 -0.23 0.01 -0.01 -0.24 0.09 > 907.882 > 229.4 > 2 5 10 $$$$