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XD6.mol2
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@<TRIPOS>MOLECULE
XD6
44 45 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 -0.1340 1.3480 0.2070 c 1 XD6 0.614700
2 C2 -1.5380 1.0320 -0.1150 ca 1 XD6 -0.279600
3 C3 -2.5510 1.9900 0.0440 ca 1 XD6 0.249100
4 C4 -3.8870 1.6030 -0.0160 ca 1 XD6 -0.271000
5 C5 -4.2240 0.2850 -0.2510 ca 1 XD6 0.220100
6 C6 -3.2100 -0.6620 -0.4730 ca 1 XD6 0.037000
7 C7 -1.8780 -0.3030 -0.4250 ca 1 XD6 0.079700
8 C8 -0.7960 -1.2720 -0.8090 c3 1 XD6 -0.156100
9 C9 -0.0420 -1.8930 0.3530 c 1 XD6 0.602100
10 C10 1.4090 -2.1850 0.0800 c3 1 XD6 -0.164400
11 C11 2.2850 -2.3620 1.3120 c3 1 XD6 -0.060400
12 C12 3.7780 -2.3610 0.9710 c3 1 XD6 -0.071400
13 C13 4.4400 -0.9750 0.9510 c3 1 XD6 -0.022200
14 C14 3.8820 0.0370 -0.0150 ce 1 XD6 -0.213400
15 C15 3.2520 1.1450 0.4120 c2 1 XD6 -0.131200
16 C16 2.7210 2.3040 -0.3760 c3 1 XD6 -0.077200
17 C17 1.5460 3.0350 0.2680 c3 1 XD6 0.175600
18 O1 0.2410 2.5760 -0.1450 os 1 XD6 -0.476100
19 O2 0.6120 0.5890 0.7740 o 1 XD6 -0.472000
20 O3 -2.3260 3.2830 0.2940 oh 1 XD6 -0.530100
21 O4 -5.4860 -0.1390 -0.3040 oh 1 XD6 -0.503100
22 CL1 -3.7050 -2.2810 -0.8330 cl 1 XD6 -0.167000
23 O5 -0.6020 -2.1930 1.3810 o 1 XD6 -0.510100
24 C21 4.1020 -0.1850 -1.4440 c 1 XD6 0.567100
25 O22 4.7520 -1.1050 -1.8980 o 1 XD6 -0.520100
26 H4 -4.6600 2.3500 0.1260 ha 1 XD6 0.138000
27 H3 -1.3870 3.4940 0.1900 ho 1 XD6 0.494000
28 HA -6.0980 0.5880 -0.1380 ho 1 XD6 0.476000
29 H81C -1.2190 -2.1010 -1.3810 hc 1 XD6 0.075700
30 H82C -0.0980 -0.7830 -1.4890 hc 1 XD6 0.075700
31 H101 1.4380 -3.0930 -0.5370 hc 1 XD6 0.056200
32 H102 1.8050 -1.3980 -0.5590 hc 1 XD6 0.056200
33 H111 2.0780 -1.5650 2.0320 hc 1 XD6 0.053200
34 H112 2.0240 -3.2980 1.8090 hc 1 XD6 0.053200
35 H121 4.3140 -2.9480 1.7200 hc 1 XD6 0.046200
36 H122 3.9470 -2.8700 0.0200 hc 1 XD6 0.046200
37 H131 4.3830 -0.5560 1.9590 hc 1 XD6 0.046200
38 H132 5.5050 -1.1160 0.7430 hc 1 XD6 0.046200
39 H15 3.1750 1.2740 1.4880 ha 1 XD6 0.179000
40 H161 3.5260 3.0450 -0.4290 hc 1 XD6 0.064700
41 H162 2.4830 2.0590 -1.4120 hc 1 XD6 0.064700
42 H171 1.6130 3.0080 1.3580 h1 1 XD6 0.062700
43 H172 1.5510 4.0750 -0.0440 h1 1 XD6 0.062700
44 H21 3.6460 0.5500 -2.1280 h4 1 XD6 -0.020800
@<TRIPOS>BOND
1 1 2 1
2 1 18 1
3 1 19 2
4 2 3 ar
5 2 7 ar
6 3 4 ar
7 3 20 1
8 4 5 ar
9 4 26 1
10 5 6 ar
11 5 21 1
12 6 7 ar
13 6 22 1
14 7 8 1
15 8 9 1
16 8 29 1
17 8 30 1
18 9 10 1
19 9 23 2
20 10 11 1
21 10 31 1
22 10 32 1
23 11 12 1
24 11 33 1
25 11 34 1
26 12 13 1
27 12 35 1
28 12 36 1
29 13 14 1
30 13 37 1
31 13 38 1
32 14 15 2
33 14 24 1
34 15 16 1
35 15 39 1
36 16 17 1
37 16 40 1
38 16 41 1
39 17 18 1
40 17 42 1
41 17 43 1
42 20 27 1
43 21 28 1
44 24 25 2
45 24 44 1
@<TRIPOS>SUBSTRUCTURE
1 XD6 1 TEMP 0 **** **** 0 ROOT