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X42.mol2
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@<TRIPOS>MOLECULE
X42
39 41 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N01 0.1300 1.2780 0.2570 nc 1 X42 -0.795000
2 N02 -0.7080 -0.8220 -0.3930 nu 1 X42 -0.917900
3 N03 1.3370 3.1680 0.8100 nv 1 X42 -1.044900
4 N04 -7.0990 -0.8490 1.3120 n8 1 X42 -0.994100
5 C05 2.4610 1.0980 0.2140 cd 1 X42 -0.468600
6 C06 1.3270 1.8920 0.4410 cc 1 X42 0.693900
7 C07 0.2890 0.0450 -0.1260 cd 1 X42 0.757300
8 C08 -2.0830 -0.6370 -0.3220 ca 1 X42 0.358000
9 C09 3.8110 1.5300 0.2960 c 1 X42 0.645300
10 C10 4.8990 0.5320 0.0540 ca 1 X42 -0.124600
11 C11 5.9340 0.8540 -0.8200 ca 1 X42 -0.082000
12 C12 6.9620 -0.0500 -1.0390 ca 1 X42 -0.091000
13 C13 6.9880 -1.2690 -0.3730 ca 1 X42 -0.138000
14 C14 5.9630 -1.5550 0.5060 ca 1 X42 0.164000
15 C15 4.9150 -0.6840 0.7320 ca 1 X42 -0.132000
16 C16 -2.8750 -1.7310 -0.6900 ca 1 X42 -0.173500
17 C17 -4.2510 -1.6490 -0.6590 ca 1 X42 0.015000
18 C18 -4.8570 -0.4660 -0.2530 ca 1 X42 -0.353500
19 C19 -4.0840 0.6240 0.1160 ca 1 X42 0.015000
20 C20 -2.7020 0.5470 0.0850 ca 1 X42 -0.173500
21 O21 4.1170 2.7010 0.5370 o 1 X42 -0.585100
22 O22 -7.1600 -1.3360 -1.1210 o 1 X42 -0.530000
23 O23 -6.9920 1.0390 -0.2940 o 1 X42 -0.530000
24 F24 5.9860 -2.7180 1.1740 f 1 X42 -0.179000
25 S25 1.9290 -0.4970 -0.2910 ss 1 X42 -0.055400
26 S26 -6.6210 -0.3620 -0.1850 sy 1 X42 1.144600
27 HN02 -0.4230 -1.7420 -0.6940 hn 1 X42 0.512000
28 HN03 0.4720 3.6480 0.9880 hn 1 X42 0.519500
29 HN0A 2.2110 3.6430 0.9590 hn 1 X42 0.519500
30 HN04 -6.7570 -0.2570 2.0600 hn 1 X42 0.474000
31 HN0B -6.9090 -1.8260 1.5030 hn 1 X42 0.474000
32 H11 5.9290 1.8020 -1.3410 ha 1 X42 0.132000
33 H12 7.7570 0.1930 -1.7320 ha 1 X42 0.121000
34 H13 7.7900 -1.9790 -0.5320 ha 1 X42 0.133000
35 H15 4.1440 -0.9440 1.4470 ha 1 X42 0.138000
36 H16 -2.4080 -2.6530 -1.0120 ha 1 X42 0.138000
37 H17 -4.8370 -2.5070 -0.9600 ha 1 X42 0.138000
38 H19 -4.5440 1.5520 0.4290 ha 1 X42 0.138000
39 H20 -2.1180 1.4060 0.3700 ha 1 X42 0.138000
@<TRIPOS>BOND
1 1 6 1
2 1 7 2
3 2 7 1
4 2 8 1
5 2 27 1
6 3 6 1
7 3 28 1
8 3 29 1
9 4 26 1
10 4 30 1
11 4 31 1
12 5 6 2
13 5 9 1
14 5 25 1
15 7 25 1
16 8 16 ar
17 8 20 ar
18 9 10 1
19 9 21 2
20 10 11 ar
21 10 15 ar
22 11 12 ar
23 11 32 1
24 12 13 ar
25 12 33 1
26 13 14 ar
27 13 34 1
28 14 15 ar
29 14 24 1
30 15 35 1
31 16 17 ar
32 16 36 1
33 17 18 ar
34 17 37 1
35 18 19 ar
36 18 26 1
37 19 20 ar
38 19 38 1
39 20 39 1
40 22 26 2
41 23 26 2
@<TRIPOS>SUBSTRUCTURE
1 X42 1 TEMP 0 **** **** 0 ROOT