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238.mol2
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@<TRIPOS>MOLECULE
238
42 45 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 F1 5.4410 -0.2690 2.0650 f 1 238 -0.175000
2 C19 6.0140 -0.3000 0.8510 ca 1 238 0.177000
3 C22 7.3920 -0.3660 0.7820 ca 1 238 -0.159000
4 C21 8.0010 -0.3750 -0.4650 ca 1 238 -0.094000
5 C20 7.2260 -0.3120 -1.6160 ca 1 238 -0.132000
6 C18 5.8450 -0.2430 -1.5160 ca 1 238 -0.080000
7 C17 5.2030 -0.2410 -0.2760 cp 1 238 -0.053000
8 C16 3.7310 -0.1540 -0.1840 cp 1 238 -0.057000
9 C12 3.0470 0.8180 -0.9110 ca 1 238 -0.101500
10 C13 2.9900 -1.0450 0.5940 ca 1 238 -0.101500
11 C9 1.6090 -0.9620 0.6390 ca 1 238 -0.089000
12 C23 0.9280 0.0280 -0.0670 cp 1 238 -0.104500
13 C8 1.6660 0.9120 -0.8500 ca 1 238 -0.089000
14 C3 -0.5540 0.0790 -0.0200 cp 1 238 0.406500
15 N1 -1.1500 -1.0700 -0.2290 nb 1 238 -0.705000
16 C7 -2.4950 -1.1220 -0.2260 ca 1 238 0.261000
17 C11 -3.1220 -2.3680 -0.4640 ca 1 238 -0.096000
18 C15 -4.4830 -2.4740 -0.4840 ca 1 238 -0.110000
19 C14 -5.2660 -1.3250 -0.2610 ca 1 238 0.082000
20 CL1 -6.9920 -1.4850 -0.2860 cl 1 238 -0.240000
21 C10 -4.7020 -0.1040 -0.0220 ca 1 238 -0.029000
22 C6 -3.2930 0.0240 -0.0050 ca 1 238 -0.055000
23 C4 -2.6330 1.2550 0.2320 ca 1 238 -0.064600
24 C5 -3.4460 2.5180 0.4720 c 1 238 0.712600
25 O2 -3.9790 2.6160 1.5890 o 1 238 -0.700000
26 O1 -3.4900 3.3130 -0.4800 o 1 238 -0.700000
27 C2 -1.2560 1.2910 0.2440 ca 1 238 -0.119300
28 C1 -0.5390 2.5730 0.5640 c3 1 238 -0.033800
29 H22 7.9790 -0.4040 1.6910 ha 1 238 0.125000
30 H21 9.0790 -0.4290 -0.5330 ha 1 238 0.109000
31 H20 7.6960 -0.3210 -2.5900 ha 1 238 0.112000
32 H18 5.2430 -0.2030 -2.4140 ha 1 238 0.122000
33 H12 3.5990 1.5190 -1.5250 ha 1 238 0.108000
34 H13 3.4880 -1.8300 1.1470 ha 1 238 0.108000
35 H9 1.0520 -1.6730 1.2360 ha 1 238 0.127000
36 H8 1.1640 1.6770 -1.4290 ha 1 238 0.127000
37 H11 -2.4990 -3.2370 -0.6350 ha 1 238 0.115000
38 H15 -4.9590 -3.4280 -0.6710 ha 1 238 0.110000
39 H10 -5.3320 0.7570 0.1580 ha 1 238 0.160000
40 H11A -0.4150 3.2000 -0.3210 hc 1 238 0.042367
41 H12A -1.0970 3.1560 1.2950 hc 1 238 0.042367
42 H13A 0.4500 2.3940 0.9820 hc 1 238 0.042367
@<TRIPOS>BOND
1 1 2 1
2 2 3 ar
3 2 7 ar
4 3 4 ar
5 3 29 1
6 4 5 ar
7 4 30 1
8 5 6 ar
9 5 31 1
10 6 7 ar
11 6 32 1
12 7 8 1
13 8 9 ar
14 8 10 ar
15 9 13 ar
16 9 33 1
17 10 11 ar
18 10 34 1
19 11 12 ar
20 11 35 1
21 12 13 ar
22 12 14 1
23 13 36 1
24 14 15 ar
25 14 27 ar
26 15 16 ar
27 16 17 ar
28 16 22 ar
29 17 18 ar
30 17 37 1
31 18 19 ar
32 18 38 1
33 19 20 1
34 19 21 ar
35 21 22 ar
36 21 39 1
37 22 23 ar
38 23 24 1
39 23 27 ar
40 24 25 1
41 24 26 1
42 27 28 1
43 28 40 1
44 28 41 1
45 28 42 1
@<TRIPOS>SUBSTRUCTURE
1 238 1 TEMP 0 **** **** 0 ROOT