53301266 -OEChem-05082408113D 68 72 0 1 0 0 0 0 0999 V2000 0.5309 3.5420 1.4056 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 -0.9825 -1.9965 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 2.0598 1.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1165 0.9757 0.4903 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 -3.6203 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 -1.6748 0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -0.6435 0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 1.4619 0.3560 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5275 -0.0239 0.7429 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2202 1.6840 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 -1.6326 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8254 -0.6510 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 1.7067 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 0.3319 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 -3.0090 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -1.2091 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 -0.3597 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 0.8078 -1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 2.3636 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -4.0605 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 -2.2633 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -3.6352 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1631 -1.9816 0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 0.0115 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 2.8657 -1.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 1.0404 -3.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 -2.3145 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -1.3252 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 3.0942 -3.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 2.1755 -3.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2839 4.4981 2.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 1.2700 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 5.7424 2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -4.5680 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 -1.6765 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 -0.0819 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 1.9052 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 2.4571 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 -1.7148 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -3.0032 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -3.3904 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3022 -1.0309 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 -0.2594 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -4.2280 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -5.0159 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7826 -1.9601 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 -2.3259 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 -3.6089 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1467 -4.3786 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -2.7173 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 3.6149 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 0.3521 -3.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 3.9907 -3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 2.3500 -4.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 4.7519 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 4.0706 3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1458 0.3854 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 1.6268 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 2.0590 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 6.4966 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 5.5007 2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 6.1705 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 -4.3757 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -4.6340 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -5.5492 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2874 -0.6754 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8069 -2.3931 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3948 -1.9758 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 31 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 4 32 1 0 0 0 0 5 27 1 0 0 0 0 5 34 1 0 0 0 0 6 28 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 23 2 0 0 0 0 13 18 1 0 0 0 0 13 25 2 0 0 0 0 14 24 2 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 18 26 2 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 30 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 53301266 > 1 > 1 3 8 2 6 10 4 7 5 9 > 34 1 -0.43 10 0.14 11 0.3 12 -0.14 13 -0.14 14 -0.14 17 0.54 18 0.09 19 0.66 2 -0.57 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 0.28 32 0.28 34 0.28 35 0.28 4 -0.36 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.36 7 -0.66 8 0.2 9 0.44 > 8.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 8 9 10 12 14 rings 6 11 15 16 20 21 22 rings 6 12 14 23 24 27 28 rings 6 13 18 25 26 29 30 rings 6 7 8 9 13 17 18 rings > 35 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D501200000001 > 131.3177 > 51.063 > 11387372 6 17187830456647571672 11578080 2 18188195516867833996 11582403 64 16551994958960845336 12156800 1 16302279066301544452 12160290 23 17686077001787940034 12422481 6 17251200318938485489 12788726 201 17981349810013073968 13004483 165 17822854156913594406 13009979 54 18192450592158850843 13140716 1 18268436728758899451 14955137 171 18267038158822235683 15484559 13 14745464528844695903 15775530 1 17829846033048762152 1813 80 17749675082326783866 19319366 153 17758441638847990787 20600515 1 18338239271445089174 20602899 9 16891710551440956324 22149856 69 17901958762400235611 23419403 2 18120621791234561220 23559900 14 18197484324095195675 24893989 43 15323918665153550991 25222932 49 17053008306294501751 376196 1 16695554885249053857 4409770 3 17682661940041285871 469060 322 16809848715260487344 6669772 16 16695002926270241756 > 680.09 7.44 6.65 2.85 0.44 3.13 -2.88 -9.87 2.97 -1.15 2.71 0.52 4.66 -1.52 > 1485.757 > 368.4 > 2 5 10 $$$$