51900003 -OEChem-03182423053D 58 60 0 1 0 0 0 0 0999 V2000 -2.3618 -1.9701 1.0777 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3623 -0.0473 -2.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 1.8324 -1.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -1.7300 0.4283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 -3.4101 1.4254 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -2.7149 -0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1695 2.4271 2.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 1.3560 -1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0599 -1.6504 -0.1483 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 0.5737 0.8863 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8808 0.1551 1.0678 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7797 0.6028 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0127 -1.0970 1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 0.9791 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 -0.0303 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -0.9517 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3336 -0.1127 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9949 -0.1680 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -1.1849 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 0.6436 -1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 -2.7069 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0068 -2.9179 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 0.6535 -3.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 -0.2784 -4.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 -0.4272 0.4250 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0639 -1.7479 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 -0.6306 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 1.3938 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 2.3935 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 3.3460 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 4.0077 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 3.4120 2.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 0.9747 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1284 -0.2098 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4352 1.4621 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5037 -1.9869 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 -1.2512 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 1.9544 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 1.0803 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4059 -0.4106 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9434 0.7865 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7679 -0.9117 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 -1.1630 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 -3.1674 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 -3.7454 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 1.5227 -2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 0.9904 -4.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 -0.0784 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 0.2276 -4.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 -1.1584 -4.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 -0.6437 -3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3872 0.3109 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -1.3568 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 -1.0058 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6543 0.6480 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 3.5419 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 4.8167 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 3.5650 3.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 20 2 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 21 2 0 0 0 0 6 26 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 28 2 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 25 1 0 0 0 0 10 28 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 51900003 > 1.2 > 1 20 55 62 48 58 42 57 36 34 7 31 75 5 67 63 87 81 85 46 39 18 86 35 73 43 89 96 47 38 101 70 56 4 97 78 74 45 99 30 76 69 83 88 64 25 10 14 100 90 41 27 59 103 51 19 98 102 8 95 26 49 13 61 12 92 60 77 29 80 9 33 6 24 68 82 32 84 40 66 44 93 28 21 37 15 72 71 16 94 53 2 79 50 54 23 22 91 17 65 3 52 11 > 32 1 -0.08 10 -0.73 13 0.18 14 0.18 15 -0.18 16 -0.14 18 -0.09 19 0.1 2 -0.43 20 0.81 21 0.57 22 0.34 23 0.28 25 0.36 26 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 43 0.37 5 -0.57 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 > 12.8 > 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 15 16 18 19 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 14 > 0317EE6300000001 > 51.5137 > 50.805 > 10165383 225 18189344631193853972 11646440 116 18341605989366472514 12128747 34 18119234083428678461 12156800 1 17480620086221543212 12403259 327 18341337802538534092 12633257 1 18341613771288043020 12925494 130 18266171743907818457 13402501 40 18261107461262072042 14279260 333 18054217736655189350 14840074 17 17489580174127856348 151778 21 18191868044354443488 15721738 202 17895489059128307372 17974551 9 18194399133037575626 21033648 29 18041542703510564213 21792934 111 17968107405019456737 21860390 5 18131640005930568742 22122407 14 18059307495937841825 23559900 14 17749392542873150687 3524813 1 18114170905206997606 392239 28 18408325471573459667 469060 322 17243027743930588326 57527306 92 17846492617412395370 77296 10 18198324343032278487 > 611.35 12.29 4.04 2.67 12.76 1.92 3.21 -2.26 -6.13 -4.33 -2.46 -0.71 0.88 1.28 > 1274.132 > 348.3 > 2 5 10 $$$$