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X0I.mol2
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@<TRIPOS>MOLECULE
X0I
49 51 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N12 16.8250 116.5690 12.6810 ns 1 X0I -0.513900
2 C13 15.9590 115.4660 12.3010 c5 1 X0I 0.104700
3 C15 14.5710 113.5730 12.8670 c5 1 X0I -0.077900
4 C17 16.7600 114.2210 11.9120 c5 1 X0I -0.097400
5 C24 13.9550 121.6660 15.5640 ca 1 X0I -0.090500
6 C26 13.2240 122.5790 19.7370 ca 1 X0I 0.158000
7 C28 12.1720 121.9340 20.3690 ca 1 X0I 0.092000
8 C02 11.5640 120.8740 19.7150 ca 1 X0I 0.158000
9 C03 11.9750 120.4670 18.4620 ca 1 X0I -0.135500
10 C04 13.0330 121.1290 17.8270 cp 1 X0I 0.010000
11 C05 13.4760 120.7190 16.4760 cp 1 X0I -0.037000
12 C06 13.4300 119.3800 16.0730 ca 1 X0I -0.090500
13 C07 13.8440 119.0020 14.8040 ca 1 X0I -0.087500
14 C08 14.3180 119.9510 13.9020 ca 1 X0I -0.096300
15 C09 14.7350 119.5670 12.4880 c3 1 X0I 0.118000
16 C11 16.4800 117.8800 12.7960 c 1 X0I 0.655100
17 C14 15.0180 114.9430 13.3990 c5 1 X0I -0.097400
18 C16 15.7370 113.0700 11.9680 c5 1 X0I -0.077900
19 C19 13.5170 119.6750 11.5720 c 1 X0I 0.573100
20 C23 14.3700 121.2850 14.2970 ca 1 X0I -0.087500
21 C25 13.6600 122.1920 18.4860 ca 1 X0I -0.135500
22 F27 13.8270 123.5950 20.3820 f 1 X0I -0.157500
23 F29 11.7520 122.3280 21.5790 f 1 X0I -0.142000
24 N10 15.2350 118.2210 12.3530 ns 1 X0I -0.518900
25 O18 17.2660 118.7250 13.2440 o 1 X0I -0.647100
26 O22 12.6790 118.7730 11.4600 o 1 X0I -0.626100
27 H1 17.7060 116.3370 13.1140 hn 1 X0I 0.327500
28 H2 15.3660 115.7760 11.4350 h1 1 X0I 0.060700
29 H3 13.6620 113.6830 12.2730 hc 1 X0I 0.047700
30 H4 14.3430 112.8790 13.6760 hc 1 X0I 0.047700
31 H5 17.2410 114.3240 10.9400 hc 1 X0I 0.050450
32 H6 17.5470 114.0700 12.6580 hc 1 X0I 0.050450
33 H7 13.9900 122.7120 15.8390 ha 1 X0I 0.119000
34 H8 11.4480 119.6530 17.9850 ha 1 X0I 0.142500
35 H9 13.0870 118.6210 16.7640 ha 1 X0I 0.119000
36 H10 13.8120 117.9580 14.5210 ha 1 X0I 0.115500
37 H11 15.4980 120.2690 12.1520 h1 1 X0I 0.089700
38 H12 15.5980 114.8360 14.3200 hc 1 X0I 0.050450
39 H13 14.1840 115.6150 13.6040 hc 1 X0I 0.050450
40 H14 15.3700 112.8340 10.9680 hc 1 X0I 0.047700
41 H15 16.1910 112.1610 12.3630 hc 1 X0I 0.047700
42 H16 14.7330 122.0360 13.6050 ha 1 X0I 0.115500
43 H17 14.4980 122.7150 18.0470 ha 1 X0I 0.142500
44 H18 14.5590 117.5160 12.1110 hn 1 X0I 0.335500
45 H20 11.7520 120.2110 10.2690 ho 1 X0I 0.478000
46 N20 13.3930 120.8210 10.9080 ns 1 X0I -0.364400
47 F01 10.5410 120.2510 20.3300 f 1 X0I -0.157500
48 O21 12.2450 121.0490 10.1600 oh 1 X0I -0.437100
49 H19 13.9810 121.6340 11.0010 hn 1 X0I 0.366500
@<TRIPOS>BOND
1 1 2 1
2 1 16 1
3 1 27 1
4 2 4 1
5 2 17 1
6 2 28 1
7 3 17 1
8 3 18 1
9 3 29 1
10 3 30 1
11 4 18 1
12 4 31 1
13 4 32 1
14 5 11 ar
15 5 20 ar
16 5 33 1
17 6 7 ar
18 6 21 ar
19 6 22 1
20 7 8 ar
21 7 23 1
22 8 9 ar
23 8 47 1
24 9 10 ar
25 9 34 1
26 10 11 1
27 10 21 ar
28 11 12 ar
29 12 13 ar
30 12 35 1
31 13 14 ar
32 13 36 1
33 14 15 1
34 14 20 ar
35 15 19 1
36 15 24 1
37 15 37 1
38 16 24 1
39 16 25 2
40 17 38 1
41 17 39 1
42 18 40 1
43 18 41 1
44 19 26 2
45 19 46 1
46 20 42 1
47 21 43 1
48 24 44 1
49 45 48 1
50 46 48 1
51 46 49 1
@<TRIPOS>SUBSTRUCTURE
1 X0I 1 TEMP 0 **** **** 0 ROOT