5284553 -OEChem-03292404093D 26 25 0 1 0 0 0 0 0999 V2000 0.4352 1.6734 -0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -1.6612 0.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -0.1314 -0.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 0.1435 0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 2.9122 1.1434 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6016 -2.8879 -1.2036 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6939 3.9268 -0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -3.9252 0.7694 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 -0.3373 1.1539 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1975 0.2784 -1.0603 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5950 -0.8401 -0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 0.8405 1.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 2.9553 -0.0873 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5237 -2.9428 0.0244 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8578 -0.4690 -0.0457 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9002 0.4510 0.1223 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3318 0.6203 0.2842 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3766 -0.5951 -0.3315 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7467 0.2850 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 -0.2963 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 0.9072 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 -0.8501 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 1.1574 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -0.5179 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 0.4919 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 -1.1878 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 M CHG 8 5 -1 6 -1 9 -1 10 -1 13 1 14 1 15 1 16 1 M END > 5284553 > 1 > 2 29 33 12 21 28 25 3 27 7 31 34 6 18 16 15 1 22 20 24 17 14 8 26 30 19 23 32 9 11 13 4 10 5 > 20 1 -0.27 10 -0.52 11 -0.52 12 -0.52 13 1.03 14 1.03 15 1.03 16 1.03 17 0.28 18 0.28 19 0.28 2 -0.27 20 0.28 3 -0.27 4 -0.27 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.52 > 11 > 8 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor > 20 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0050A2C900000002 > 65.3974 > 40.886 > 10382601 240 17910695175996283707 11680986 33 18196931299752958336 14022347 108 18408891707250708594 14178342 30 17906155601638809656 14648413 74 18122341551937381424 14790565 3 18337684030995407028 20028762 73 18200594830143952727 20510252 161 18269267964050212824 20511035 2 17914330436009740572 20600515 1 18342747320859096884 20671657 1 18192434288637484141 20871999 31 18263931102028531102 21501502 16 17978506760600841980 23402539 116 18272080570259100766 23557571 272 18201725016786274444 23558518 356 18123460850690785527 266924 87 18049439240964254324 3060560 45 18338781369648442407 3084891 72 18411133593884495578 3084891 8 18124036732584838038 3250762 1 17977666742365262354 350125 39 18193001628469078755 43471831 8 18120654634765161922 589210 1 17905606953519892357 7164475 11 17839448235534642303 74978 22 18265612280506946215 81228 2 18271254815916009152 > 321.23 6.63 3.96 1.06 0.34 0.04 -0.01 0.01 -0.18 -0.16 0.09 0.01 0.01 -0.09 > 630.239 > 192 > 2 5 10 $$$$