70322424 -OEChem-05082400563D 52 54 0 0 0 0 0 0 0999 V2000 -1.2934 3.7118 -0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 2.4485 1.5324 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 1.4527 0.7777 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -1.3582 -0.7305 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 0.2748 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 1.7048 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 0.1812 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 -0.7509 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 2.7448 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 3.2764 1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 1.0656 -1.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8818 -1.0175 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 -0.7885 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1338 -1.4220 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 2.8185 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 0.9804 -3.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 -1.9554 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 -0.8737 -2.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1523 -2.3601 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 0.0108 -3.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0356 -2.6268 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 1.0146 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -0.3922 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 -0.6265 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -1.9365 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 -2.6190 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 -2.9576 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0755 -0.0169 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 1.7116 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 2.0384 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 4.3178 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 3.2201 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 1.8154 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 -0.5022 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 -1.4834 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -1.2218 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 1.6445 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6213 2.8825 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 3.4963 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 1.6647 -3.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 -2.1595 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -1.6290 -2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2582 -2.8822 3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 0.8331 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 1.6781 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 1.0589 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 -0.0565 -4.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8295 -3.3560 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 0.1771 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9522 -2.1613 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -3.3783 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 -3.9860 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 37 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 3 44 1 0 0 0 0 4 23 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 36 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 70322424 > 1.2 > 1 17 45 19 54 3 38 41 12 23 83 59 37 52 2 46 14 32 28 18 66 7 76 84 4 73 35 33 40 31 79 82 65 63 36 58 51 49 61 10 25 24 15 64 81 13 55 27 56 9 39 57 47 71 68 30 8 42 53 29 11 72 74 78 5 16 60 44 50 48 20 6 34 80 43 70 26 69 62 67 77 21 22 75 > 43 1 -0.57 10 0.3 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 0.41 23 0.17 24 -0.15 25 -0.15 26 0.16 27 -0.15 3 -0.9 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.36 47 0.15 48 0.15 49 0.15 5 0.29 50 0.15 51 0.15 52 0.15 6 0.06 7 -0.14 8 -0.14 9 0.57 > 10 > 8 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 4 23 24 25 26 27 rings 6 7 11 13 16 18 20 rings 6 8 12 14 17 19 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 043108F800000001 > 63.4904 > 40.598 > 10764073 3 18341900637182472477 107951 10 17763176943150084081 12422481 6 17274274854679138979 12553582 1 17988632022238706580 12633257 1 18199207108423233545 13947930 73 18042958955933672930 14910302 57 17604131667395650050 15475509 35 17757577500525100347 15475509 8 17022893559103753471 15664445 248 16517085335724242436 19315092 285 18040158439698207654 19319366 153 17908990147169029260 21315759 227 18261945263864440690 23419403 2 18337095869952431469 23559900 14 17822284730028008927 345986 75 17631745970494085409 469060 322 17560499751612998231 484985 159 17682953298281154410 9981440 41 17270305488721882773 > 534.83 10.38 4.1 2.68 5.38 1.83 -2.59 -12.16 5.02 0.67 2.22 -1.2 0.38 1.35 > 1131.944 > 296.7 > 2 5 10 $$$$