2817011 -OEChem-04242422003D 41 43 0 0 0 0 0 0 0999 V2000 -0.1093 -2.0274 0.5467 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 1.8556 -0.2636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -1.5660 0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 2.4749 -0.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 -0.0060 -0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 0.2624 0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7501 0.6407 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -0.8272 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 0.1839 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 -0.5369 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0790 0.9298 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1381 -0.3319 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 -0.4946 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 -0.3695 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 0.8562 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 -2.0775 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 1.5802 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9738 -1.2146 -1.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3768 1.4425 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -1.4222 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 1.2891 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8936 -0.9952 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1811 0.3539 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 1.5046 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8649 0.9794 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 0.2538 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9373 -1.2954 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9046 1.7758 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9991 0.4324 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 1.2696 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1105 -3.0257 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7129 -1.8057 -2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4126 -1.9031 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7358 -0.4987 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3465 1.9533 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4346 0.6258 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6385 2.1734 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 -2.4791 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 2.3374 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 -1.7192 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2108 0.6732 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 16 2 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 19 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 15 21 2 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 2817011 > 0.8 > 1 9 5 7 4 10 3 8 6 2 > 27 1 -0.08 10 0.27 11 0.27 12 0.1 13 0.05 14 0.57 15 0.08 16 -0.11 17 0.81 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 30 0.37 31 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.81 6 -0.49 7 0.33 8 -0.05 9 -0.09 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 1 8 9 12 16 rings 6 13 15 20 21 22 23 rings 6 2 8 9 13 15 17 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 002AFBF300000001 > 64.9246 > 35.617 > 10411042 1 17759241800378991946 10693767 8 18271520897693794150 10906281 52 18337692844119721994 11089746 13 18343863329054985880 11796584 16 15985105206142261871 12166972 35 18059854012745254673 12236239 1 18060699493952036631 12516196 113 18273212001999749320 13167372 99 18340210678508347049 13402501 40 18186801365955976069 13533116 47 18272088258868063794 13862211 1 18410006612020336802 14464042 87 18200882785492583448 14528608 73 18342173383983355574 15099037 51 18335139808337914258 15183329 4 18335133189798482087 15196674 1 18335707190903300570 18681886 176 17917418865419713523 200 152 18201719565681121243 20028762 73 18200872881962883862 21033648 29 17240472607846618949 21054139 6 18130496513812009743 21150785 3 17846214509779650054 21236236 1 18336547105928413245 21267235 1 18263370209817852098 21279426 13 18190459346863179708 21521239 73 18271517684482801887 21641784 216 17822870666757701852 21709351 56 18114742749937377879 21792961 116 17530962433333424998 221357 26 18335128796121058029 23081809 10 18343016688196133123 23402539 116 18272931622149716469 23402655 69 18411981385836781559 23559900 14 18337105769234882945 24771293 8 18270672177949080416 2838139 119 18334293162930763405 29717793 49 18060425694630510310 3004659 81 18114184125596044674 335352 9 18408045122426754646 34797466 226 16199870678250636424 350125 39 18335987488653257808 3545911 37 18259989279775236283 4072396 5 18260820489381311482 4073 2 17894921770704211346 4340502 62 16008751299336082498 5104073 3 18260548978153559194 59755656 215 18261958457682018870 59755656 520 17894353289587234763 > 449.61 16.45 2.07 1.03 10.94 0.12 0.29 2.15 2.76 -0.53 -0.11 1.93 -0.21 -1.66 > 955.069 > 252.4 > 2 5 10 $$$$