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X97.mol2
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@<TRIPOS>MOLECULE
X97
68 72 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C -2.8750 0.9360 0.3180 c 1 X97 0.616100
2 O -2.8800 -0.2860 0.4040 o 1 X97 -0.605100
3 C1 -1.6240 1.7220 -0.0040 c3 1 X97 -0.150400
4 C2 -0.3860 0.8510 -0.1390 c3 1 X97 -0.086400
5 C3 0.8320 1.7140 -0.4370 c3 1 X97 0.114000
6 N4 2.0320 0.9250 -0.6310 n 1 X97 -0.385400
7 C5 2.4060 0.3920 -1.8680 c 1 X97 0.617000
8 N6 3.5680 -0.2610 -1.6740 ns 1 X97 -0.513900
9 C7 3.9940 -0.2850 -0.2950 c5 1 X97 0.139000
10 C8 2.8920 0.5660 0.3550 c 1 X97 0.569000
11 O9 1.7790 0.5250 -2.8940 o 1 X97 -0.541000
12 O10 2.8200 0.8700 1.5200 o 1 X97 -0.498000
13 C11 4.0100 -1.7190 0.2180 ca 1 X97 -0.100300
14 C12 2.9660 -2.2670 0.9560 ca 1 X97 -0.085750
15 C13 2.9940 -3.6070 1.3230 ca 1 X97 -0.113250
16 C14 4.0580 -4.4150 0.9530 ca 1 X97 -0.098000
17 C15 5.1000 -3.8740 0.2100 ca 1 X97 -0.113250
18 C16 5.0770 -2.5360 -0.1500 ca 1 X97 -0.085750
19 C17 5.3170 0.4290 -0.0620 ca 1 X97 -0.100300
20 C18 5.8900 1.2300 -1.0420 ca 1 X97 -0.085750
21 C19 7.0760 1.9090 -0.7890 ca 1 X97 -0.113250
22 C20 7.6940 1.7990 0.4470 ca 1 X97 -0.098000
23 C21 7.1210 1.0040 1.4330 ca 1 X97 -0.113250
24 C22 5.9400 0.3220 1.1800 ca 1 X97 -0.085750
25 N -3.9930 1.6550 0.5160 n 1 X97 -0.402800
26 CA -5.2460 0.9880 0.7940 c5 1 X97 0.035700
27 C4 -5.7160 0.2070 -0.4320 c 1 X97 0.600100
28 O1 -5.3620 0.5260 -1.5610 o 1 X97 -0.601100
29 CB -6.1990 2.1510 1.1110 c5 1 X97 -0.084400
30 CG -5.6380 3.3030 0.2850 c5 1 X97 -0.094400
31 CD -4.1310 3.1000 0.3720 c5 1 X97 0.111000
32 N1 -6.5650 -0.8030 -0.2060 n 1 X97 -0.413800
33 CD1 -7.0880 -1.6140 -1.3020 c5 1 X97 0.102500
34 CA1 -7.0660 -1.2380 1.0960 c5 1 X97 0.102500
35 CB1 -8.2240 -2.1600 0.7310 c5 1 X97 -0.094400
36 CG1 -7.7700 -2.7760 -0.5880 c5 1 X97 -0.094400
37 H1 -1.7860 2.2790 -0.9330 hc 1 X97 0.059700
38 H1A -1.4720 2.4830 0.7690 hc 1 X97 0.059700
39 H2 -0.2170 0.2860 0.7800 hc 1 X97 0.068200
40 H2A -0.5230 0.1240 -0.9420 hc 1 X97 0.068200
41 H3 0.6740 2.3080 -1.3380 h1 1 X97 0.063200
42 H3A 1.0210 2.4130 0.3780 h1 1 X97 0.063200
43 HN6 3.9830 -0.8340 -2.3920 hn 1 X97 0.351500
44 H12 2.1200 -1.6700 1.2690 ha 1 X97 0.123000
45 H13 2.1760 -4.0170 1.9020 ha 1 X97 0.116750
46 H14 4.0770 -5.4570 1.2400 ha 1 X97 0.115000
47 H15 5.9350 -4.4950 -0.0890 ha 1 X97 0.116750
48 H16 5.9010 -2.1280 -0.7220 ha 1 X97 0.123000
49 H18 5.4210 1.3270 -2.0120 ha 1 X97 0.123000
50 H19 7.5140 2.5250 -1.5630 ha 1 X97 0.116750
51 H20 8.6180 2.3260 0.6440 ha 1 X97 0.115000
52 H21 7.5950 0.9110 2.4010 ha 1 X97 0.116750
53 H22 5.5100 -0.3010 1.9530 ha 1 X97 0.123000
54 HA -5.1380 0.3200 1.6510 h1 1 X97 0.080700
55 HB2 -7.2390 1.9230 0.8780 hc 1 X97 0.056200
56 HB3 -6.1440 2.3800 2.1770 hc 1 X97 0.056200
57 HG2 -5.9680 3.2260 -0.7520 hc 1 X97 0.062200
58 HG3 -5.9420 4.2790 0.6600 hc 1 X97 0.062200
59 HD2 -3.7130 3.6170 1.2420 h1 1 X97 0.045700
60 HD3 -3.6150 3.4680 -0.5150 h1 1 X97 0.045700
61 HD -7.7990 -1.0370 -1.8990 h1 1 X97 0.051450
62 HDA -6.2860 -1.9380 -1.9640 h1 1 X97 0.051450
63 HA1 -6.2940 -1.7800 1.6510 h1 1 X97 0.051450
64 HAA -7.3900 -0.3960 1.7070 h1 1 X97 0.051450
65 HB -8.4190 -2.8970 1.5090 hc 1 X97 0.053700
66 HBA -9.1350 -1.5760 0.5840 hc 1 X97 0.053700
67 HG -8.5880 -3.1940 -1.1720 hc 1 X97 0.053700
68 HGA -7.0510 -3.5760 -0.4010 hc 1 X97 0.053700
@<TRIPOS>BOND
1 1 2 2
2 1 3 1
3 1 25 1
4 3 4 1
5 3 37 1
6 3 38 1
7 4 5 1
8 4 39 1
9 4 40 1
10 5 6 1
11 5 41 1
12 5 42 1
13 6 7 1
14 6 10 1
15 7 8 1
16 7 11 2
17 8 9 1
18 8 43 1
19 9 10 1
20 9 13 1
21 9 19 1
22 10 12 2
23 13 14 ar
24 13 18 ar
25 14 15 ar
26 14 44 1
27 15 16 ar
28 15 45 1
29 16 17 ar
30 16 46 1
31 17 18 ar
32 17 47 1
33 18 48 1
34 19 20 ar
35 19 24 ar
36 20 21 ar
37 20 49 1
38 21 22 ar
39 21 50 1
40 22 23 ar
41 22 51 1
42 23 24 ar
43 23 52 1
44 24 53 1
45 25 26 1
46 25 31 1
47 26 27 1
48 26 29 1
49 26 54 1
50 27 28 2
51 27 32 1
52 29 30 1
53 29 55 1
54 29 56 1
55 30 31 1
56 30 57 1
57 30 58 1
58 31 59 1
59 31 60 1
60 32 33 1
61 32 34 1
62 33 36 1
63 33 61 1
64 33 62 1
65 34 35 1
66 34 63 1
67 34 64 1
68 35 36 1
69 35 65 1
70 35 66 1
71 36 67 1
72 36 68 1
@<TRIPOS>SUBSTRUCTURE
1 X97 1 TEMP 0 **** **** 0 ROOT