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cli4-mol.sdf
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Coordinates from ORCA-job M00000075_B_job2
OpenBabel09112016193D
55 54 0 0 1 0 0 0 0 0999 V2000
0.3319 3.0683 -2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2392 3.0280 -1.2135 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2868 2.5395 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5040 4.1061 -2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 2.6238 -3.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1645 1.0955 -0.1819 Ru 0 0 0 0 0 0 0 0 0 0 0 0
0.4821 3.5263 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3291 3.1195 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 1.6985 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 -0.8403 -0.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5315 1.5286 1.0639 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 0.8814 -1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 2.0197 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 1.8200 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5983 -1.3728 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 -1.6167 0.9785 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9064 -0.1157 -2.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 -2.1672 -2.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 -2.1708 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4338 0.6354 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5526 -0.3686 -3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0260 0.2926 -2.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1030 -2.3235 -3.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6836 -3.1414 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3791 -1.5895 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 -3.1462 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3357 -2.3301 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6255 -1.6098 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 -3.0771 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 -0.9757 2.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8796 -3.6902 1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5999 -3.5218 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0243 -3.4385 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 -3.5829 2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 -4.7529 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8420 -3.2185 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8148 -3.2705 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 -3.0428 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6889 -4.5993 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 -0.1091 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 -0.6365 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2187 -1.6696 3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7155 0.8605 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1914 0.9504 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 1.2801 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6282 -0.2230 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 0.2527 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5776 -0.0782 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8525 -0.6424 -0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 0.9117 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2145 4.2147 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 3.8046 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 4.4483 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 5.1508 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0192 3.5783 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 8 1 1 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 1 1 0 0 0 0
4 1 1 0 0 0 0
5 1 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 9 1 0 0 0 0
7 51 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 1 0 0 0
10 16 1 0 0 0 0
12 47 1 0 0 0 0
12 6 1 0 0 0 0
14 9 1 0 0 0 0
15 19 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 20 1 0 0 0 0
17 15 1 0 0 0 0
18 24 1 0 0 0 0
18 15 1 0 0 0 0
19 26 1 0 0 0 0
19 28 1 0 0 0 0
21 17 1 0 0 0 0
22 17 1 0 0 0 0
23 18 1 0 0 0 0
25 18 1 0 0 0 0
27 19 1 0 0 0 0
29 32 1 0 0 0 0
29 31 1 0 0 0 0
30 41 1 0 0 0 0
30 40 1 0 0 0 0
30 42 1 0 0 0 0
31 34 1 0 0 0 0
32 37 1 0 0 0 0
33 29 1 0 0 0 0
35 31 1 0 0 0 0
36 31 1 0 0 0 0
38 32 1 0 0 0 0
39 32 1 0 0 0 0
43 11 1 0 0 0 0
43 46 1 0 0 0 0
43 45 1 0 0 0 0
44 43 1 0 0 0 0
47 50 1 0 0 0 0
47 49 1 0 0 0 0
48 47 1 0 0 0 0
51 55 1 0 0 0 0
51 53 1 0 0 0 0
52 7 1 0 0 0 0
54 51 1 0 0 0 0
M RAD 3 7 2 9 2 10 2
M END
> <CHARGE>
0
> <SPIN_MULTIPLICITY>
1
$$$$