60572485 -OEChem-05072416353D 63 67 0 0 0 0 0 0 0999 V2000 -5.3350 2.5472 1.8887 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 -0.4007 -0.5683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 2.1401 -1.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 0.3254 2.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8841 -1.3997 -0.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 1.3720 -0.3838 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 2.8810 0.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 0.8963 -0.1584 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6842 -4.3196 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 -3.4336 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9903 -3.6043 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6248 -2.0356 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0428 -2.2010 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 -5.6780 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9749 -0.0458 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 0.9406 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5472 1.4668 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4316 2.2214 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2774 2.8211 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 3.7183 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 2.9709 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 2.4656 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 2.7844 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 1.5878 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 1.7741 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 2.0929 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6772 -1.5117 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 -0.3781 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 -1.0905 -0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6070 -1.0438 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 0.3230 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8573 -2.2437 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1961 -1.3476 -1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6911 -2.5184 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3643 -2.0770 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6697 -4.4879 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5594 -3.8948 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 -3.3491 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0890 -3.5319 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8472 -4.1874 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5575 -2.1057 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7671 -1.4437 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9697 -1.7231 -0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0947 -2.2729 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 -5.5738 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 -6.1949 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4362 -6.3155 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0156 0.3065 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6738 -0.0082 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4413 1.2769 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 3.4897 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 4.2929 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 4.4668 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 2.6037 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 3.1719 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 1.4137 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 1.9547 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -1.1785 2.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 0.7980 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1245 -2.5930 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9358 -1.0021 -2.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6064 -3.0837 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0304 -2.3048 -2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 19 2 0 0 0 0 4 31 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 51 1 0 0 0 0 8 24 1 0 0 0 0 8 31 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 17 50 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 26 2 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 32 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 33 2 0 0 0 0 30 58 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 60572485 > 1.2 > 2 65 104 62 29 102 86 81 8 63 43 59 99 100 25 56 89 93 80 47 45 26 17 18 38 3 24 7 91 61 22 44 77 36 92 49 66 51 27 55 48 60 96 98 6 76 101 53 39 90 85 72 87 88 68 57 40 35 64 1 78 94 16 70 95 97 82 67 58 33 83 37 41 73 4 21 12 31 84 13 34 71 23 30 105 54 46 19 10 75 5 11 32 103 69 28 9 20 52 79 42 74 14 50 15 > 42 1 -0.08 12 0.27 13 0.27 15 0.45 16 0.05 17 -0.11 18 0.44 19 0.57 2 -0.28 20 0.2 21 -0.14 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 28 0.05 29 0.14 3 -0.57 30 -0.15 31 0.71 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 5 -0.81 50 0.15 51 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.37 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.49 8 -0.55 > 10.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 donor 5 1 6 16 17 18 rings 5 2 27 28 29 30 rings 6 21 22 23 24 25 26 rings 6 27 29 32 33 34 35 rings 6 5 9 10 11 12 13 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 039C434500000002 > 66.5557 > 55.925 > 10100884 174 18409448098214569547 10258705 36 18057049008892491510 10952577 141 15576383629418843213 11607047 191 17415573009079176905 117089 54 18336830909009402955 11828042 291 14635984537106533874 11828042 74 17167860838837257261 11963148 33 18115861906935755962 12717326 120 18342466958537210406 12895837 130 8862948277997587809 14201967 108 18265327503303142507 14344974 204 18413671326640156335 14415361 349 18261962847481915682 15152005 1 18267020747120379895 15274700 232 18410580560963809070 15538507 19 18413107255911364865 16989713 51 18188205407845025533 16994733 274 8718826487781577116 17324776 126 18124872619801279759 18603816 31 18410017616022111409 19304144 158 10881408612354079697 19841028 212 18335135453483838241 20105231 36 17202760390306979692 208703 8 18337100280957586323 21362267 20 18339077069964188594 21585481 151 18342459218367566024 21772523 7 14924518562961266446 21774942 28 9295286145327087584 21781051 124 17846503613288568732 22019808 35 17702396060710803718 23729417 116 18187362074243509740 353859 58 18195241355321086903 3711267 37 11815886865100038338 393628 194 10375861996570959819 406291 66 18410008884173970479 44802255 64 12973894701923419345 45377200 153 18340494370437411346 4760202 70 18188216519743201964 54039377 194 17822587022764548697 57676310 51 18189613852529363803 5776283 40 8430315732360510623 5937810 71 12324239426272165357 6201460 15 17977943819976769359 6698420 124 11743842473539156868 9962374 69 18187367619578180340 > 686.6 34.74 6.31 1.52 38.42 5.48 -0.17 46.29 0.31 -14.74 0.34 1.55 -0.62 -1.17 > 1473.441 > 381.9 > 2 5 10 $$$$