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XM6.mol2
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@<TRIPOS>MOLECULE
XM6
36 38 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N1 -8.3140 -52.9910 -27.7650 nb 1 XM6 -0.820000
2 N3 -12.0220 -51.0790 -26.7770 nb 1 XM6 -0.721000
3 C4 -10.3970 -54.3640 -26.6070 ca 1 XM6 -0.004000
4 C5 -10.6050 -53.0430 -26.9800 cp 1 XM6 -0.281500
5 C6 -11.9370 -52.4220 -26.8050 cp 1 XM6 0.440500
6 C7 -8.4020 -50.2460 -28.3080 c3 1 XM6 0.289100
7 C8 -8.1220 -50.2860 -29.7950 ca 1 XM6 -0.219300
8 C10 -8.4610 -49.3010 -32.0010 ca 1 XM6 -0.198000
9 C13 -7.2280 -51.2160 -30.3570 ca 1 XM6 0.210100
10 C15 -14.3890 -51.2090 -26.4440 ca 1 XM6 -0.169000
11 C17 -13.0930 -53.2090 -26.6830 ca 1 XM6 -0.160000
12 C1 -9.4770 -52.3500 -27.5380 ca 1 XM6 0.673900
13 C2 -8.1710 -54.2720 -27.4140 ca 1 XM6 0.422900
14 C3 -9.1740 -55.0000 -26.8100 ca 1 XM6 -0.244000
15 N2 -9.5380 -51.0440 -27.8630 nu 1 XM6 -0.931100
16 C9 -8.7230 -49.3520 -30.6360 ca 1 XM6 -0.038000
17 C11 -7.5600 -50.2210 -32.5060 ca 1 XM6 0.205000
18 C12 -6.9400 -51.1730 -31.7250 ca 1 XM6 -0.203000
19 F -7.2710 -50.1930 -33.8350 f 1 XM6 -0.186000
20 O -6.6010 -52.1550 -29.6160 oh 1 XM6 -0.593100
21 C14 -13.2100 -50.4980 -26.6020 ca 1 XM6 0.355900
22 C16 -14.3200 -52.5970 -26.4940 ca 1 XM6 -0.061000
23 H1 -11.1990 -54.9160 -26.1370 ha 1 XM6 0.115000
24 H2 -7.5120 -50.5440 -27.7510 h1 1 XM6 0.057700
25 H3 -8.6310 -49.2180 -28.0310 h1 1 XM6 0.057700
26 H4 -8.9240 -48.5690 -32.6470 ha 1 XM6 0.132000
27 H5 -15.3280 -50.6920 -26.3020 ha 1 XM6 0.128000
28 H6 -13.0390 -54.2840 -26.7550 ha 1 XM6 0.125000
29 H7 -7.2070 -54.7170 -27.6350 h4 1 XM6 0.023100
30 H8 -9.0180 -56.0270 -26.5150 ha 1 XM6 0.130000
31 H9 -10.3930 -50.5760 -27.5790 hn 1 XM6 0.539000
32 H10 -9.4070 -48.6300 -30.2060 ha 1 XM6 0.108000
33 H11 -6.2500 -51.8840 -32.1590 ha 1 XM6 0.144000
34 H12 -7.1810 -52.4140 -28.8270 ho 1 XM6 0.528000
35 H13 -13.2130 -49.4130 -26.5910 h4 1 XM6 0.020100
36 H14 -15.2160 -53.1980 -26.4000 ha 1 XM6 0.122000
@<TRIPOS>BOND
1 1 12 ar
2 1 13 ar
3 2 5 ar
4 2 21 ar
5 3 4 ar
6 3 14 ar
7 3 23 1
8 4 5 1
9 4 12 ar
10 5 11 ar
11 6 7 1
12 6 15 1
13 6 24 1
14 6 25 1
15 7 9 ar
16 7 16 ar
17 8 16 ar
18 8 17 ar
19 8 26 1
20 9 18 ar
21 9 20 1
22 10 21 ar
23 10 22 ar
24 10 27 1
25 11 22 ar
26 11 28 1
27 12 15 1
28 13 14 ar
29 13 29 1
30 14 30 1
31 15 31 1
32 16 32 1
33 17 18 ar
34 17 19 1
35 18 33 1
36 20 34 1
37 21 35 1
38 22 36 1
@<TRIPOS>SUBSTRUCTURE
1 XM6 1 TEMP 0 **** **** 0 ROOT