69442876 -OEChem-04182423593D 62 65 0 0 0 0 0 0 0999 V2000 9.3684 -0.7817 1.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 -0.9102 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1117 0.0683 1.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 1.4690 -0.6328 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4019 0.9716 -0.3688 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6323 -0.6031 0.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3133 0.5362 -0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 0.1125 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 2.4611 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -0.0214 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 2.3280 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 1.5959 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 0.8451 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.9832 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1399 1.0984 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 -0.3029 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1497 0.0122 1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4532 -1.6990 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6033 -0.8011 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2509 1.2981 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6217 0.3673 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9099 -1.2691 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 -0.8856 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 0.4465 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 -1.9310 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2872 -2.1591 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2991 0.8797 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 -3.1835 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6257 -3.2981 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5726 2.3727 1.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 -0.1451 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4109 -0.6301 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 3.4734 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 2.3525 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 0.1000 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 -1.0452 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 3.0564 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 2.5855 0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 1.1489 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 2.6571 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2553 1.7417 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 0.6850 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 1.4907 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 -0.0717 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 0.5448 -2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 2.1429 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 0.9007 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0309 -0.7360 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3503 -2.5257 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0888 -2.0420 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1833 2.3780 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7571 1.1670 0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0353 0.7158 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5359 -2.1222 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0462 -0.4896 -0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 -1.8517 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1891 -2.2749 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 -4.0814 -1.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0224 -4.2830 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7256 2.8700 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7338 2.8246 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4776 2.4911 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 27 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 24 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 69442876 > 1.4 > 1 50 60 115 30 25 54 68 113 64 97 33 106 91 36 28 16 34 71 102 118 83 31 87 55 99 77 74 84 119 8 49 14 116 20 79 104 38 44 37 114 42 2 39 117 32 10 66 53 107 12 45 23 72 40 92 124 109 17 111 82 24 98 47 105 89 62 78 90 81 9 110 22 93 21 19 58 65 29 69 48 86 51 100 101 70 57 112 43 11 73 35 120 76 121 122 67 4 88 56 75 95 85 15 26 63 125 80 94 46 6 61 27 103 123 108 3 41 96 5 18 52 13 7 59 > 33 1 -0.56 10 0.27 11 0.27 12 0.27 13 0.33 15 0.26 16 0.57 17 0.3 18 0.3 19 -0.15 2 -0.57 20 -0.3 21 0.28 22 0.28 24 -0.09 25 -0.15 26 -0.15 27 0.6 28 -0.15 29 -0.15 3 -0.57 30 0.06 4 -0.81 5 -0.81 51 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 7 0.05 8 0.27 9 0.27 > 10.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 cation 5 7 19 20 23 24 rings 6 1 6 17 18 21 22 rings 6 19 23 25 26 28 29 rings 6 4 5 8 9 10 11 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04239D3C00000001 > 59.4082 > 50.841 > 10 15 16415478246894804992 10299344 5 18259990383239096012 10319926 262 18201452397651943781 10669705 176 9151175367977137128 11135926 11 18261385624982937103 11181472 205 12175626214127546122 11387372 6 17677061256513690083 11963148 33 18115013131483743498 11973863 73 17604424098581102241 11991303 11 14201407117711495192 12107183 9 18410864239985989133 12643181 29 18410570678759856469 13627175 4 17240477039698792627 13673619 4 17676485042968178660 13690498 29 17313095333254314597 14118638 360 9295296032204860901 14344974 204 18268428116954799982 15183329 4 16660637471273741026 15289351 153 10303819770421837060 15320294 125 18408324393773973911 15348495 7 18130787918979630377 15352257 5 18408882936843405982 16110190 28 18410860988542337029 16120349 21 18409168813939542389 1754908 1 18341883109568085562 17780758 139 18343581850569349853 1818759 1 17603590695169755562 21033648 29 15554187916969108005 21130935 74 18340205305651543322 21150785 3 12757154571445165872 21267235 1 18259985947181691308 21585481 151 18412546513940184078 21792965 106 13757534183442298971 21867018 265 12540705833651307313 22149856 69 18272932709821148728 23522609 53 17971222376352133381 23576562 1 9366756599833789672 2747138 104 18343013381894449440 2748736 6 11383835969635065318 312425 54 18342454867892859897 3178227 256 18410856551851792788 3383291 50 18187078494721747970 3504750 166 18340482370335229279 3663271 9 18270121348039738841 393628 179 10015571788708867190 397638 26 17917992784645937623 4169191 19 12751521790413293064 437795 83 8430322354699037567 4516262 110 11887414469296037879 5104073 3 18270963574052071305 54039377 194 16877950438471384617 5470011 282 15502096345705037614 68570916 9 18338797943769436860 9953998 17 18272650138852141929 999808 66 18411411813576481910 > 579.85 31.23 2.89 1.41 39.2 1.35 -0.3 9.81 -16.36 -4.9 0.42 -0.54 -0.44 -1.4 > 1219.462 > 326.5 > 2 5 10 $$$$