70489367 -OEChem-03292404363D 29 29 0 0 0 0 0 0 0999 V2000 2.8149 -0.1872 0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3658 1.0402 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 1.8036 0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 1.0126 0.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 -0.3287 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 -0.6834 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 0.1806 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -1.7020 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 0.5720 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 -2.0568 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 1.1297 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -2.5660 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 0.0104 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4888 1.2443 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6889 0.5305 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 1.2491 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 -2.1425 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -2.7347 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 1.3558 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 1.8441 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 -3.6353 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -0.6966 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -0.4881 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 2.2417 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 0.4904 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 1.3689 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9065 -0.1705 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8211 0.0395 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2556 1.0923 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 9 2 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 70489367 > 0.8 > 2 48 42 40 77 23 70 89 34 3 64 32 93 45 86 9 59 38 12 81 11 41 19 92 83 94 51 33 17 35 87 27 58 54 90 16 67 73 20 85 37 97 7 65 61 96 62 10 5 72 82 1 44 74 52 25 31 79 47 15 95 68 50 49 43 78 6 39 36 18 53 98 30 75 13 66 56 71 46 8 28 22 60 26 57 29 69 14 63 88 80 21 55 84 76 4 24 91 > 20 1 -0.36 10 -0.15 11 0.28 12 -0.15 13 0.34 14 0.28 15 0.28 16 0.15 17 0.15 18 0.15 2 -0.56 21 0.15 29 0.4 3 -0.57 4 -0.68 5 0.09 6 0.08 7 -0.15 8 -0.15 9 0.42 > 6 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 6 5 6 7 8 10 12 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0433951700000002 > 44.5141 > 30.46 > 10090160 65 18260545624079544703 13380535 76 18410294722357574810 14123255 52 18410574002584748836 14897335 6 18410855473435297238 15342168 16 18041568039068735804 17539 30 17697870715621333934 17834072 32 18264776626396437676 17834072 8 18341341024607979414 187816 3 17703794733931435424 204376 136 18408888446853579163 20645477 56 18339644546543100800 20645477 70 18268989779081877895 21499 59 18410007732579383943 21524375 3 18409167710185844034 22620623 9 16844436318781647047 23402539 116 18271238417240139404 23402655 69 18272928289729867965 23559900 14 17977377240554105187 23590187 49 18411417341025188004 25147074 1 18339059562896378238 293599 30 18411983580633466156 3071541 37 18409452444868873414 366044 4 18410292531660288955 4340502 62 17022905640392894971 449060 62 18412826854739040787 474229 33 18409168848505353147 4990 188 17561087998712445284 5104073 3 18116721716654650033 58051976 378 18413392025032480629 6333272 397 18408605846500303027 7364860 26 18269275660378574942 81539 233 18261110738295835847 > 285.22 9.65 2.14 0.65 2.14 1.28 -0.03 -6.88 -0.44 -0.58 -0.1 -0.19 -0.03 -0.21 > 578.464 > 166.5 > 2 5 10 $$$$