69894361 -OEChem-04262417343D 52 55 0 1 0 0 0 0 0999 V2000 -5.5069 2.9673 -0.2588 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 -2.7075 0.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 0.4674 -1.8229 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -0.5644 -0.9253 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -3.0566 1.6983 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 -2.1825 1.7565 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 0.1796 -3.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 -3.9685 0.9722 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -1.6037 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 0.3507 -0.5852 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7254 -3.4822 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 -1.2860 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -0.9948 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 1.4294 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 -0.1886 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 0.3789 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -3.1636 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 0.0047 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -0.8749 -2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 1.1745 1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 2.6790 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 -0.4319 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 1.1209 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -0.2735 -3.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 2.1691 2.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 3.6738 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 3.4187 2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 0.6341 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3332 2.1870 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 1.9435 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 -0.6308 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4418 -4.5397 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 -3.3028 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 0.9292 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3590 -0.4250 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 0.2544 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 1.3282 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 -2.1009 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 -3.3769 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -1.2275 -2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 0.2055 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 2.9173 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 -1.4465 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 1.3335 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.1360 -4.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 1.9706 3.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 4.6483 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8166 -3.7105 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -3.7534 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 4.1935 2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2025 0.4452 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9606 3.2066 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 3 34 1 0 0 0 0 4 13 2 0 0 0 0 4 18 1 0 0 0 0 5 6 2 0 0 0 0 6 12 1 0 0 0 0 7 18 2 0 0 0 0 7 24 1 0 0 0 0 8 17 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 42 1 0 0 0 0 22 28 1 0 0 0 0 22 43 1 0 0 0 0 23 29 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 M END > 69894361 > 1 > 1 26 14 86 3 89 76 114 40 119 44 104 84 128 103 126 127 69 66 123 117 80 99 129 85 78 79 95 98 111 36 23 109 54 71 90 107 58 49 124 12 91 15 112 101 68 75 24 83 74 97 31 2 121 81 25 96 57 30 130 110 70 116 118 50 47 8 100 41 6 105 55 106 88 39 42 94 87 82 19 35 38 65 125 92 22 27 45 72 10 21 52 48 108 67 9 113 53 93 131 37 61 32 13 29 62 63 5 11 51 59 20 28 46 7 120 102 64 33 17 18 43 73 77 4 60 122 115 34 16 56 > 43 1 -0.19 10 0.51 11 0.26 12 0.17 13 0.36 14 -0.14 15 0.05 17 0.27 18 0.72 19 -0.15 2 0.31 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.87 30 0.19 34 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.36 49 0.36 5 -0.42 50 0.15 51 0.15 52 0.15 6 -0.23 7 -0.62 8 -0.99 9 -0.2 > 7 > 9 1 3 donor 1 4 acceptor 1 8 cation 1 8 donor 4 3 4 7 18 cation 5 2 5 6 9 12 rings 6 14 20 21 25 26 27 rings 6 15 22 23 28 29 30 rings 6 4 7 13 18 19 24 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 042A80D900000001 > 72.6899 > 45.672 > 10165383 225 18187089455593513038 10871710 139 16548606298294283141 11331351 85 17042031370676478307 11582403 64 18273214209760665455 11621639 254 12590690860632887803 11725454 13 18272937128572077447 12173636 292 18050271871671559450 12553582 1 15069450713339272060 12788726 201 17103159182862071983 13402501 40 18201443570719508300 13583140 156 18201169848269218758 13615921 28 17836072382333345525 13965767 371 17676761050261129660 14468879 13 17844242058739029433 21475661 188 18343300387702438373 21860390 5 18057035809570987087 23419403 2 17754711867615292559 238 59 17131561612416565729 3298306 158 18342728624998436921 35225 105 18189044442632976196 3737641 26 13262390042791223576 469060 322 15827746744777289534 56638632 10 18124001647308103672 6009941 240 18336559274329755668 84936 182 18193003625486219281 > 575.25 8.75 4.65 2.65 5.94 0.83 -1.71 -7.07 0.9 -1.77 3.37 -1.58 0.52 1.27 > 1252.979 > 313.5 > 2 5 10 $$$$