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244.mol2
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@<TRIPOS>MOLECULE
244
31 33 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 28.1590 27.2750 11.9300 ca 1 244 -0.108000
2 C2 26.7820 27.3900 11.7790 ca 1 244 -0.048300
3 C3 26.3380 28.0140 10.6250 ca 1 244 0.039100
4 C4 27.1940 28.5170 9.6370 ca 1 244 -0.059800
5 C5 28.5780 28.3950 9.8040 ca 1 244 -0.154000
6 C6 29.0410 27.7740 10.9580 ca 1 244 0.120100
7 O9 25.0330 28.2320 10.2770 os 1 244 -0.183200
8 C10 25.0480 28.8820 9.0560 cc 1 244 0.118900
9 C11 26.3320 29.0740 8.6330 cd 1 244 -0.238200
10 O12 30.3760 27.6140 11.2130 oh 1 244 -0.538100
11 C13 25.8170 26.8660 12.8180 c3 1 244 0.043000
12 C14 25.0730 25.7020 12.3430 c1 1 244 0.301900
13 N17 24.4930 24.7850 11.9600 n1 1 244 -0.455000
14 C18 23.7580 29.2200 8.4870 ca 1 244 -0.083800
15 C19 22.5650 28.9080 9.1550 ca 1 244 -0.041000
16 C20 21.3340 29.2320 8.6090 ca 1 244 -0.175500
17 C21 21.2700 29.8790 7.3760 ca 1 244 0.150100
18 C22 22.4480 30.1990 6.6970 ca 1 244 -0.175500
19 C23 23.6740 29.8710 7.2490 ca 1 244 -0.041000
20 O28 20.0380 30.1740 6.8780 oh 1 244 -0.532100
21 H1 28.5690 26.7970 12.8110 ha 1 244 0.135000
22 H5 29.2730 28.7720 9.0640 ha 1 244 0.123000
23 H11 26.6320 29.5570 7.7180 ha 1 244 0.212000
24 H12 30.8960 27.9920 10.4910 ho 1 244 0.464000
25 H131 25.0890 27.6340 13.0940 hc 1 244 0.080700
26 H132 26.3530 26.5800 13.7240 hc 1 244 0.080700
27 H19 22.6030 28.4050 10.1110 ha 1 244 0.124000
28 H20 20.4170 28.9870 9.1280 ha 1 244 0.126000
29 H22 22.3960 30.7020 5.7380 ha 1 244 0.126000
30 H23 24.5760 30.1260 6.7090 ha 1 244 0.124000
31 H28 20.1230 30.6200 6.0240 ho 1 244 0.466000
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 1 21 1
4 2 3 ar
5 2 11 1
6 3 4 ar
7 3 7 1
8 4 5 ar
9 4 9 1
10 5 6 ar
11 5 22 1
12 6 10 1
13 7 8 1
14 8 9 2
15 8 14 1
16 9 23 1
17 10 24 1
18 11 12 1
19 11 25 1
20 11 26 1
21 12 13 3
22 14 15 ar
23 14 19 ar
24 15 16 ar
25 15 27 1
26 16 17 ar
27 16 28 1
28 17 18 ar
29 17 20 1
30 18 19 ar
31 18 29 1
32 19 30 1
33 20 31 1
@<TRIPOS>SUBSTRUCTURE
1 244 1 TEMP 0 **** **** 0 ROOT