4625462 -OEChem-04262420403D 50 54 0 0 0 0 0 0 0999 V2000 5.6493 -1.4592 -0.5464 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.8692 0.2134 0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0770 -0.0161 -0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -0.0553 0.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 0.9435 0.3898 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7800 1.1218 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7881 -0.6724 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2148 0.7247 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2229 -0.9733 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 -0.0198 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 0.0052 -1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9284 -0.0485 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 0.0014 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5338 -0.0522 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 -0.0273 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -0.0303 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -0.0569 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9068 -0.0586 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -0.0561 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1856 -0.6842 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 0.5999 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 1.1509 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 -1.2645 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 1.1514 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 -1.2641 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4518 -1.1770 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1509 1.4176 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5607 -0.3474 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4145 0.9335 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2909 1.4666 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7789 1.9540 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7969 -0.0050 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3004 -1.6124 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7750 1.6000 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2489 -0.0263 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2572 -1.7349 -0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7892 -1.3562 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 0.0158 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4183 -0.0558 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 0.0186 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 -0.0718 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -0.0107 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3074 2.1048 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -2.2385 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 2.0970 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 -2.2090 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5735 -2.1759 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0482 2.4198 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -0.7095 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2885 1.5645 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 16 2 0 0 0 0 4 19 1 0 0 0 0 5 18 2 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 4625462 > 0.8 > 1 6 2 8 3 9 5 7 4 > 42 1 -0.08 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 0.3 17 0.05 18 0.33 19 0.18 2 -0.56 20 0.04 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.06 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 0.37 7 0.37 8 0.28 9 0.28 > 5.2 > 9 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 1 5 18 20 21 rings 6 10 11 12 13 14 15 rings 6 17 19 22 23 24 25 rings 6 2 3 6 7 8 9 rings 6 20 21 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0046943600000001 > 93.8152 > 45.745 > 10 15 16877659063109844930 10076449 9 17458345243532257653 10299344 5 17275386504079691766 106641 1 11602542017706671756 10674148 151 15267339621826433151 10883706 142 15864066573233070000 11135609 127 18041285486941840508 11315181 36 18273498979515011323 11638347 137 9007061270923116764 12013929 94 18341332284677313227 12082328 90 18411981317465399661 12089408 11 16558751217220871057 12664476 115 16298103198343070276 14040221 8 15195293040284476536 14118638 360 17168419368166920753 14150022 121 16950555542245586957 14251764 18 16415481540865507167 14251764 46 18410575088958059203 14344974 52 17386010614732762796 14428016 248 15430040945973197311 15183329 4 17989203742430904702 15198563 99 18335987450779826812 15247644 1 15267344020352610140 15347591 1 17533766118425760157 15419008 47 17895187814549678028 15461852 350 16081375176153708803 15510794 2 18187086147968054866 15773216 30 17823131233997646090 15840311 113 18411982507630718404 16120349 18 17989203772590764576 1754911 235 18411695491718213485 20105231 36 18410857668301170735 21150785 3 18060137644174920282 21267235 1 18272090495744158801 21360443 120 17489871518818471647 21362267 2 18041267876853883940 21362267 20 18272368711353648879 21362267 313 16516233034108828896 21591340 7 12684812216643103512 21781055 127 14835858299929795779 21792961 116 18131633357579709273 232437 2 15985104115478849087 24771293 8 16588302744934853287 249057 3 17632855360525308181 335352 9 17418372506139761756 33684 2 17203328909915046256 395649 100 14924233759289403185 4017518 198 18187085066670823691 4325135 7 17917993876100010532 44389302 135 16056880183855703854 4625314 4 17895198847713226227 5219985 9 16559030484763954784 5283156 175 17203611480461851714 5758199 1 12973604435142864832 58083652 198 16128376029950635554 59520757 100 17458636670149290658 59521270 166 16630530601306910057 59521660 218 18059575725003835511 6691757 9 15554452933678789295 67123 10 18409449193652216963 9663363 56 18411698791129010856 > 579.84 37.97 1.23 1.06 12.78 0.03 -0.15 -1.97 -5.81 -1.65 0.01 1.33 0.03 1.57 > 1267.244 > 314.8 > 2 5 10 $$$$