-
Notifications
You must be signed in to change notification settings - Fork 24
/
Copy path20Y.mol2
97 lines (95 loc) · 4.57 KB
/
20Y.mol2
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
@<TRIPOS>MOLECULE
20Y
42 44 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C14 -1.4600 1.3070 -0.2060 ca 1 20Y -0.101000
2 C5 4.7350 -0.5560 -0.0200 ca 1 20Y 0.007000
3 C6 4.1240 -1.0140 -1.1930 ca 1 20Y -0.166000
4 C11 0.5410 0.0240 -0.7670 c 1 20Y 0.618700
5 C7 2.7770 -0.8220 -1.4100 ca 1 20Y -0.041500
6 C8 1.9900 -0.1510 -0.4750 ca 1 20Y -0.187600
7 C9 2.5990 0.2920 0.6960 ca 1 20Y -0.041500
8 C10 3.9510 0.0980 0.9330 ca 1 20Y -0.166000
9 C1 8.3830 -0.8480 0.8730 c3 1 20Y -0.182100
10 C2 6.9520 -0.4440 1.1120 c 1 20Y 0.609100
11 O3 6.6080 0.1710 2.1050 o 1 20Y -0.574100
12 O12 -0.0380 -0.6860 -1.5720 o 1 20Y -0.586100
13 N13 -0.0830 1.0240 -0.0950 ns 1 20Y -0.166000
14 C15 -2.4080 0.3500 0.1170 ca 1 20Y -0.055000
15 C16 -3.7720 0.6190 0.0340 ca 1 20Y -0.042000
16 C17 -4.1570 1.9020 -0.3670 ca 1 20Y -0.059000
17 C18 -3.2210 2.8660 -0.6770 ca 1 20Y -0.172000
18 C19 -1.8490 2.5910 -0.6200 ca 1 20Y 0.278000
19 N20 -0.9110 3.5550 -0.9020 nv 1 20Y -1.074000
20 C21 -4.7770 -0.3860 0.3720 cc 1 20Y -0.144000
21 C22 -6.0480 -0.1960 0.8430 cd 1 20Y -0.136000
22 C23 -6.7530 -1.4090 1.0580 cd 1 20Y -0.131000
23 C24 -6.0130 -2.5090 0.7500 cc 1 20Y -0.248000
24 S25 -4.4550 -2.0750 0.1820 ss 1 20Y 0.211000
25 H1 4.7150 -1.5290 -1.9410 ha 1 20Y 0.133000
26 H2 2.3330 -1.1930 -2.3240 ha 1 20Y 0.125500
27 H3 2.0260 0.7830 1.4720 ha 1 20Y 0.125500
28 H4 4.3750 0.4520 1.8570 ha 1 20Y 0.133000
29 H5 8.9350 0.0110 0.4850 hc 1 20Y 0.066033
30 H6 8.8440 -1.1380 1.8140 hc 1 20Y 0.066033
31 H7 8.4900 -1.6650 0.1620 hc 1 20Y 0.066033
32 H8 6.5110 -1.3020 -0.6600 hn 1 20Y 0.151000
33 H9 0.4720 1.6550 0.4650 hn 1 20Y 0.160000
34 H10 -2.0630 -0.6140 0.4700 ha 1 20Y 0.129000
35 H11 -5.2080 2.1470 -0.4590 ha 1 20Y 0.116000
36 H12 -3.5500 3.8470 -1.0010 ha 1 20Y 0.113000
37 H13 -1.2530 4.3560 -1.4070 hn 1 20Y 0.451500
38 H14 -0.0340 3.2260 -1.2750 hn 1 20Y 0.451500
39 H15 -6.4620 0.7810 1.0510 ha 1 20Y 0.132000
40 H16 -7.7640 -1.4590 1.4350 ha 1 20Y 0.131000
41 H17 -6.2970 -3.5480 0.8240 h4 1 20Y 0.149000
42 N4 6.0980 -0.8020 0.1120 ns 1 20Y -0.149000
@<TRIPOS>BOND
1 1 13 1
2 1 14 ar
3 1 18 ar
4 2 3 ar
5 2 8 ar
6 2 42 1
7 3 5 ar
8 3 25 1
9 4 6 1
10 4 12 2
11 4 13 1
12 5 6 ar
13 5 26 1
14 6 7 ar
15 7 8 ar
16 7 27 1
17 8 28 1
18 9 10 1
19 9 29 1
20 9 30 1
21 9 31 1
22 10 11 2
23 10 42 1
24 13 33 1
25 14 15 ar
26 14 34 1
27 15 16 ar
28 15 20 1
29 16 17 ar
30 16 35 1
31 17 18 ar
32 17 36 1
33 18 19 1
34 19 37 1
35 19 38 1
36 20 21 2
37 20 24 1
38 21 22 1
39 21 39 1
40 22 23 2
41 22 40 1
42 23 24 1
43 23 41 1
44 32 42 1
@<TRIPOS>SUBSTRUCTURE
1 20Y 1 TEMP 0 **** **** 0 ROOT