66632686 -OEChem-04192409173D 46 49 0 0 0 0 0 0 0999 V2000 -0.9844 -3.3749 -0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -3.4196 -0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 -1.8076 2.1574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 3.6404 0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 3.2838 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 1.3189 0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 -1.5027 -0.7924 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 1.4532 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 2.5898 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 0.1930 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 1.9542 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 0.1896 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 1.2227 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -1.0037 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 2.5291 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 -1.0450 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 -2.2183 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 0.7701 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 5.0392 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 -2.2385 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 0.9678 -1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 0.0625 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -0.1924 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 0.2605 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -0.4079 2.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 -3.2634 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0622 -0.9159 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -4.0849 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -0.9466 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 3.3962 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 -1.0875 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 0.9670 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 5.1906 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 5.6443 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 5.3044 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 1.3130 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 0.0699 -2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0868 -0.1917 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 0.0879 2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 -2.7056 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -2.8532 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 -4.2785 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5391 -5.0115 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 -3.4610 1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 -4.3353 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 -2.0792 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 26 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 25 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 15 2 0 0 0 0 7 27 3 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 66632686 > 0.8 > 1 3 2 4 > 33 1 -0.36 11 0.23 12 0.31 13 0.05 14 -0.15 15 0.16 16 -0.15 17 0.08 18 -0.15 19 0.26 2 -0.36 20 0.08 21 -0.15 22 -0.14 23 0.07 24 -0.15 25 0.42 26 0.28 27 0.48 28 0.28 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 4 0.31 46 0.4 5 -0.71 6 -0.62 7 -0.56 9 -0.15 > 4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 4 5 8 9 11 rings 6 10 12 14 16 17 20 rings 6 13 18 21 22 23 24 rings 6 6 8 9 10 12 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03F8BBEE00000001 > 94.9841 > 55.952 > 10411042 1 18267590289373391999 10616163 171 18410015394890782046 10693767 8 17627492068119666839 1100329 8 18411705426426306065 12236239 1 17750245707666552348 12553582 1 18053102014580485695 12788726 201 18334863792269879440 13140716 1 18342182206289715569 13726171 33 18053416380617904116 13785724 45 18123485018651458971 138480 1 16105018687323039399 14363568 33 17617118222200586898 14866123 147 18340496599440743195 15042514 8 18410864256696074109 15230672 131 17761502387927769582 15439362 3 16750997209160840300 15927050 60 17622165659847357325 16752209 62 18410291393493806180 19319366 153 17465104138818177446 20511986 3 17749661888646335748 20600515 1 18272656757228693609 20905425 154 18127418847436800991 21421861 104 17688306107257891785 23184049 29 18267298927244594845 23559900 14 18272089358269032228 350125 39 17691417312826895293 3882209 13 17192313109392417662 463206 1 18260545679603416467 508706 21 18270686346539534590 5265222 85 18270694078393141294 59755656 215 18339642231307906399 602551 16 18341610361732895568 613672 6 18196634392827189670 > 538.69 9.13 5.49 1.23 8.48 1.78 0.38 -6.67 0.52 -6.77 0.52 1.79 -0.44 -0.15 > 1200.321 > 288.8 > 2 5 10 $$$$