68779734 -OEChem-04242420123D 52 55 0 0 0 0 0 0 0999 V2000 6.4893 -0.8342 0.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -0.1301 -0.2942 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 1.8707 1.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 2.1766 -1.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 3.2720 -0.7944 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 0.0201 2.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9535 -0.7347 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4988 -1.8071 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 -1.3123 1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -3.0546 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 -2.5610 1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 -3.6171 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 1.1185 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 1.7210 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 1.2079 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 3.0195 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 -0.0509 -2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2202 -1.2792 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 3.7899 0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 3.1223 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 -1.0828 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.5336 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -1.4502 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -0.3519 1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 -1.2684 -0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 -0.7194 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -0.5309 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 0.0337 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5013 -2.1013 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 -1.4000 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 -0.5673 2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 -1.5791 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 -2.8241 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 -3.8192 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -2.9817 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -2.2907 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 -3.9977 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 -4.4683 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 -0.6518 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 -0.2646 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 0.0780 -3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 -2.1569 -2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 -1.5285 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 2.1575 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 4.7704 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0736 3.6137 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8636 -0.2507 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 -1.8770 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 0.0782 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8630 -1.5622 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 0.2984 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 0.1682 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 13 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 5 16 2 0 0 0 0 6 27 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 M END > 68779734 > 0.8 > 1 86 7 57 50 84 91 102 34 103 96 43 66 6 54 14 9 81 76 104 4 98 2 97 73 85 112 88 83 3 71 61 87 51 45 55 44 67 11 53 36 68 8 79 108 63 32 30 60 22 92 93 69 74 95 56 65 46 52 70 38 18 75 109 106 62 26 100 111 82 99 27 101 42 33 94 47 20 48 15 39 110 10 13 107 89 80 49 35 5 64 17 78 37 90 25 77 21 28 40 23 72 19 105 41 31 29 58 16 24 12 59 > 31 1 -0.57 13 0.41 15 -0.33 16 0.29 17 0.18 18 0.14 19 -0.15 2 -0.87 20 0.16 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 0.54 3 -0.62 39 0.4 4 0.3 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.71 50 0.15 51 0.37 52 0.37 6 -0.8 7 0.37 > 7.2 > 10 1 1 acceptor 1 2 donor 1 4 donor 1 5 acceptor 1 6 donor 3 2 3 13 cation 5 4 5 14 15 16 rings 6 21 22 23 24 25 26 rings 6 3 13 14 16 19 20 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 155 > 04197ED600000001 > 68.3665 > 50.88 > 10369192 42 16844722166736508744 11370993 144 17345207613772618811 11552529 35 18410005512150130042 11578080 2 15983999025137286457 12553582 1 18196963100197324239 133893 2 17388002959883493013 13782708 43 17988656142912717990 14068700 675 18336540629354743903 14081887 123 18339362963585637339 14251757 17 11746930971313969712 14705955 166 17631459968811755449 14787075 74 17971486332050910156 14844126 61 18408608033034569003 15021287 119 14117249304607061550 20600515 1 18259990366238549335 20642791 13 18200878349561259261 21344244 78 17985848131748468203 21421861 104 18121249668657099497 21458453 9 17985254416780346826 21756936 100 13614234889124187254 22122407 14 15769776819062585947 22393880 68 10737296748961990896 22956985 138 17687181310872976331 23419403 2 17973978903262253093 23557571 272 18411982429845929478 35225 105 18050824660133180947 3729539 64 8068932708302461928 392239 28 18409165545548623114 469060 322 18040992908941652688 56638632 33 18044368563730038985 57091435 65 17836652198781333761 57527573 199 12378094441697717915 6034566 193 11636071122517058975 613672 6 18412266176971915351 > 524.87 10.29 4.36 1.81 13.82 2.78 -0.01 -7.89 4.64 -5.54 0.65 0.49 -0.15 -0.02 > 1135.369 > 284.2 > 2 5 10 $$$$