SEBROG 10.830 21.196 8.872
90.000 90.000 90.000
50 0 8-Chloro-7-hydroxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-b
0 10 J.G.Berger,W.K.Chang,J.W.Clader,D.Hou,R.E.Chipkin,A.T.McPha
1 C1 -0.15390 0.33230 0.29810 2 11 29 30 0 0 0 0 0.000 0
2 C2 -0.11540 0.34430 0.45740 1 3 31 32 0 0 0 0 0.000 0
3 N1 0.00730 0.31740 0.50010 2 4 12 33 0 0 0 0 0.000 0
4 C3 0.11560 0.34510 0.41710 3 5 34 35 0 0 0 0 0.000 0
5 C4 0.11680 0.32820 0.24930 4 6 15 36 0 0 0 0 0.000 0
6 C5 0.03450 0.37240 0.15400 5 7 11 0 0 0 0 0 0.000 0
7 C6 0.08480 0.41020 0.04430 6 8 37 0 0 0 0 0 0.000 0
8 C7 0.01180 0.45000 -0.04340 7 9 13 0 0 0 0 0 0.000 0
9 C8 -0.11490 0.44930 -0.01870 8 10 14 0 0 0 0 0 0.000 0
10 C9 -0.16580 0.41210 0.08870 9 11 38 0 0 0 0 0 0.000 0
11 C10 -0.09340 0.37300 0.17810 10 1 6 0 0 0 0 0 0.000 0
12 C11 0.02770 0.32300 0.66580 3 39 40 41 0 0 0 0 0.000 0
13 O1 0.05830 0.48760 -0.15230 8 42 0 0 0 0 0 0 0.000 0
14 CL1 -0.20743 0.49842 -0.12875 9 0 0 0 0 0 0 0 0.000 0
15 C12 0.24990 0.32650 0.19320 5 16 20 0 0 0 0 0 0.000 0
16 C13 0.33550 0.37230 0.23610 15 17 43 0 0 0 0 0 0.000 0
17 C14 0.45410 0.37080 0.18190 16 18 44 0 0 0 0 0 0.000 0
18 C15 0.49010 0.32520 0.08050 17 19 45 0 0 0 0 0 0.000 0
19 C16 0.40800 0.27990 0.03980 18 46 20 0 0 0 0 0 0.000 0
20 C17 0.28730 0.28000 0.09640 15 47 19 0 0 0 0 0 0.000 0
21 C18 0.51960 0.33750 -0.39420 22 25 26 0 0 0 0 0 0.000 0
22 C19 0.55360 0.39920 -0.33000 21 23 48 0 0 0 0 0 0.000 0
23 C20 0.48550 0.44270 -0.26000 22 24 49 0 0 0 0 0 0.000 0
24 C21 0.35100 0.44390 -0.22540 23 27 28 0 0 0 0 0 0.000 0
25 O2 0.60130 0.30470 -0.44970 21 0 0 0 0 0 0 0 0.000 0
26 O3 0.40840 0.31870 -0.38990 21 50 0 0 0 0 0 0 0.000 0
27 O4 0.28340 0.39790 -0.26740 24 0 0 0 0 0 0 0 0.000 0
28 O5 0.30870 0.48920 -0.15520 24 0 0 0 0 0 0 0 0.000 0
29 H1 -0.24970 0.33950 0.29140 1 0 0 0 0 0 0 0 0.000 0
30 H2 -0.13360 0.28500 0.27310 1 0 0 0 0 0 0 0 0.000 0
31 H3 -0.18240 0.32460 0.52880 2 0 0 0 0 0 0 0 0.000 0
32 H4 -0.11190 0.39330 0.47390 2 0 0 0 0 0 0 0 0.000 0
33 H5 0.00330 0.27210 0.46930 3 0 0 0 0 0 0 0 0.000 0
34 H6 0.19720 0.32810 0.46640 4 0 0 0 0 0 0 0 0.000 0
35 H7 0.11220 0.39440 0.42750 4 0 0 0 0 0 0 0 0.000 0
36 H8 0.07790 0.28310 0.23640 5 0 0 0 0 0 0 0 0.000 0
37 H9 0.17600 0.40910 0.02690 7 0 0 0 0 0 0 0 0.000 0
38 H10 -0.25730 0.41280 0.10400 10 0 0 0 0 0 0 0 0.000 0
39 H11 0.11420 0.30390 0.69360 12 0 0 0 0 0 0 0 0.000 0
40 H12 0.02510 0.37080 0.69710 12 0 0 0 0 0 0 0 0.000 0
41 H13 -0.04190 0.29830 0.72330 12 0 0 0 0 0 0 0 0.000 0
42 H14 0.14600 0.48800 -0.15300 13 0 0 0 0 0 0 0 0.000 0
43 H15 0.31010 0.40660 0.30710 16 0 0 0 0 0 0 0 0.000 0
44 H16 0.51510 0.40320 0.21640 17 0 0 0 0 0 0 0 0.000 0
45 H17 0.57540 0.32550 0.03750 18 0 0 0 0 0 0 0 0.000 0
46 H18 0.43410 0.24600 -0.03170 19 0 0 0 0 0 0 0 0.000 0
47 H19 0.22830 0.24600 0.06600 20 0 0 0 0 0 0 0 0.000 0
48 H20 0.64290 0.41040 -0.34070 22 0 0 0 0 0 0 0 0.000 0
49 H21 0.53240 0.48060 -0.22510 23 0 0 0 0 0 0 0 0.000 0
50 H22 0.34600 0.34500 -0.34500 26 0 0 0 0 0 0 0 0.000 0
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