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XLV.mol2
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@<TRIPOS>MOLECULE
XLV
16 16 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N1 -19.3290 12.2490 25.6710 nc 1 XLV -0.381300
2 C4 -19.0050 13.3350 27.8190 c3 1 XLV -0.135400
3 C5 -21.4800 11.7170 25.7180 cc 1 XLV 0.416900
4 C1 -22.1540 12.6290 28.0330 c3 1 XLV 0.006200
5 C2 -21.2210 12.3370 26.9090 cd 1 XLV -0.303300
6 C3 -19.8430 12.6470 26.8020 cd 1 XLV 0.314300
7 O1 -20.3730 11.6590 24.9800 os 1 XLV -0.103700
8 N2 -22.6220 11.2380 25.1650 nv 1 XLV -1.024900
9 H6 -17.9820 13.4590 27.4710 hc 1 XLV 0.055033
10 H4 -19.4130 14.3190 28.0520 hc 1 XLV 0.055033
11 H5 -18.9830 12.7650 28.7490 hc 1 XLV 0.055033
12 H2 -22.6230 13.6110 27.9400 hc 1 XLV 0.034033
13 H1 -22.9570 11.8930 28.0940 hc 1 XLV 0.034033
14 H3 -21.6330 12.6100 28.9910 hc 1 XLV 0.034033
15 H7 -22.5210 10.4950 24.4910 hn 1 XLV 0.472500
16 H8 -23.3730 11.0660 25.8160 hn 1 XLV 0.472500
@<TRIPOS>BOND
1 1 6 2
2 1 7 1
3 2 6 1
4 2 9 1
5 2 10 1
6 2 11 1
7 3 5 2
8 3 7 1
9 3 8 1
10 4 5 1
11 4 12 1
12 4 13 1
13 4 14 1
14 5 6 1
15 8 15 1
16 8 16 1
@<TRIPOS>SUBSTRUCTURE
1 XLV 1 TEMP 0 **** **** 0 ROOT