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X29.mol2
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@<TRIPOS>MOLECULE
X29
26 28 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C01 2.5750 0.3790 0.8350 cc 1 X29 -0.066900
2 C02 3.4480 1.2990 0.1820 cc 1 X29 -0.074000
3 C03 2.9470 2.1920 -0.7100 cd 1 X29 -0.072000
4 C04 1.2430 0.3830 0.6010 cd 1 X29 -0.058000
5 N05 0.7580 1.3050 -0.2850 na 1 X29 0.014200
6 C06 1.5580 2.1940 -0.9640 cd 1 X29 -0.102000
7 N07 0.8160 2.9180 -1.7740 nc 1 X29 -0.087000
8 N08 -0.4530 2.5160 -1.6220 nc 1 X29 -0.329700
9 C09 -0.5100 1.5550 -0.7360 cd 1 X29 0.355400
10 BR1 3.2940 -0.8660 2.0400 br 1 X29 -0.051100
11 C11 -1.6970 0.8150 -0.3150 ca 1 X29 -0.238900
12 C12 -2.1510 0.8520 1.0110 ca 1 X29 0.204100
13 C13 -3.2630 0.1130 1.3890 ca 1 X29 -0.193000
14 C14 -3.9580 -0.6490 0.4590 ca 1 X29 0.210100
15 C15 -3.5220 -0.6530 -0.8710 ca 1 X29 -0.027000
16 C16 -2.4090 0.0660 -1.2470 ca 1 X29 0.020000
17 O17 -5.0210 -1.3340 0.8830 oh 1 X29 -0.517100
18 O18 -1.5400 1.5730 1.9670 oh 1 X29 -0.532100
19 CL1 -4.3960 -1.5910 -2.0380 cl 1 X29 -0.192000
20 H1 4.5070 1.2810 0.3950 ha 1 X29 0.143000
21 H2 3.5820 2.8950 -1.2290 ha 1 X29 0.154000
22 H3 0.5360 -0.2980 1.0520 h4 1 X29 0.173000
23 H4 -3.6070 0.1450 2.4150 ha 1 X29 0.154000
24 H5 -2.0730 0.0390 -2.2750 ha 1 X29 0.144000
25 H6 -5.4450 -1.8120 0.1570 ho 1 X29 0.486000
26 H7 -0.9990 2.2790 1.5940 ho 1 X29 0.481000
@<TRIPOS>BOND
1 1 2 1
2 1 4 2
3 1 10 1
4 2 3 2
5 2 20 1
6 3 6 1
7 3 21 1
8 4 5 1
9 4 22 1
10 5 6 1
11 5 9 1
12 6 7 2
13 7 8 1
14 8 9 2
15 9 11 1
16 11 12 ar
17 11 16 ar
18 12 13 ar
19 12 18 1
20 13 14 ar
21 13 23 1
22 14 15 ar
23 14 17 1
24 15 16 ar
25 15 19 1
26 16 24 1
27 17 25 1
28 18 26 1
@<TRIPOS>SUBSTRUCTURE
1 X29 1 TEMP 0 **** **** 0 ROOT