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26B.mol2
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@<TRIPOS>MOLECULE
26B
71 73 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N 2.3490 0.1390 -1.2960 ns 1 26B -0.423900
2 CA 2.8360 -1.1980 -1.5370 c3 1 26B -0.057300
3 C 1.9630 -2.2750 -0.8330 c 1 26B 0.720000
4 O 1.0590 -1.8860 -0.0790 o 1 26B -0.721500
5 OXT 2.2630 -3.4500 -1.1260 o 1 26B -0.721500
6 C2 4.3100 -1.2840 -1.1330 c3 1 26B 0.178300
7 O3 4.4280 -0.7970 0.1910 os 1 26B -0.480000
8 C4 5.1640 -1.5380 1.1620 c3 1 26B 0.201000
9 C5 6.5830 -1.8520 0.6900 c3 1 26B -0.104767
10 C6 5.2240 -0.6130 2.3730 c3 1 26B -0.104767
11 C7 4.4360 -2.8290 1.5330 c3 1 26B -0.104767
12 C8 1.2320 0.5920 -1.8690 c 1 26B 0.607700
13 O9 0.6610 0.0150 -2.7930 o 1 26B -0.652100
14 C10 0.7120 1.8870 -1.3330 ca 1 26B -0.149600
15 C11 1.5720 2.9210 -1.0770 ca 1 26B -0.070000
16 C12 1.1120 4.1620 -0.5880 ca 1 26B -0.063000
17 C13 1.9910 5.2370 -0.3210 ca 1 26B -0.085000
18 C14 1.5090 6.4270 0.1510 ca 1 26B -0.132000
19 C15 0.1250 6.5930 0.3710 ca 1 26B -0.115000
20 C16 -0.7470 5.5690 0.1210 ca 1 26B -0.101000
21 C17 -0.2770 4.3250 -0.3640 ca 1 26B -0.007000
22 C18 -1.1560 3.2560 -0.6420 ca 1 26B -0.135000
23 C19 -0.6900 2.0570 -1.1190 ca 1 26B 0.033000
24 N20 -1.5440 0.9870 -1.3950 ns 1 26B -0.165000
25 C21 -2.5060 0.5290 -0.5280 c 1 26B 0.668100
26 O22 -2.8250 1.1030 0.4990 o 1 26B -0.631100
27 N23 -3.0690 -0.6420 -0.9330 ns 1 26B -0.179000
28 C24 -4.0380 -1.3250 -0.1640 ca 1 26B -0.026000
29 C25 -5.3540 -1.3800 -0.6300 ca 1 26B -0.058800
30 C26 -5.7430 -0.6960 -1.9070 c3 1 26B -0.053300
31 C27 -6.2990 -2.0790 0.1140 ca 1 26B -0.118500
32 C28 -5.9660 -2.7100 1.3070 ca 1 26B -0.084300
33 C29 -6.9930 -3.4750 2.0920 c3 1 26B -0.038800
34 C30 -4.6480 -2.6380 1.7440 ca 1 26B -0.118500
35 C31 -3.6670 -1.9630 1.0240 ca 1 26B -0.058800
36 C32 -2.2560 -1.9300 1.5310 c3 1 26B -0.053300
37 HN 2.6230 0.5590 -0.4210 hn 1 26B 0.319500
38 HA 2.7850 -1.3950 -2.6100 h1 1 26B 0.068700
39 H2 4.5890 -2.3400 -1.2050 h1 1 26B 0.067700
40 H5 7.1220 -0.9410 0.4200 hc 1 26B 0.037811
41 H5A 7.1400 -2.3430 1.4880 hc 1 26B 0.037811
42 H5B 6.5950 -2.5230 -0.1710 hc 1 26B 0.037811
43 H6 4.2230 -0.3590 2.7240 hc 1 26B 0.037811
44 H6A 5.7560 -1.0930 3.1950 hc 1 26B 0.037811
45 H6B 5.7460 0.3150 2.1320 hc 1 26B 0.037811
46 H7 4.3740 -3.5220 0.6940 hc 1 26B 0.037811
47 H7A 4.9620 -3.3370 2.3440 hc 1 26B 0.037811
48 H7B 3.4190 -2.6170 1.8660 hc 1 26B 0.037811
49 H11 2.6340 2.7980 -1.2610 ha 1 26B 0.120000
50 H13 3.0530 5.1030 -0.4920 ha 1 26B 0.108000
51 H14 2.1870 7.2450 0.3570 ha 1 26B 0.101000
52 H15 -0.2460 7.5390 0.7420 ha 1 26B 0.100000
53 H16 -1.8090 5.7000 0.2910 ha 1 26B 0.110000
54 H18 -2.2160 3.4060 -0.4880 ha 1 26B 0.131000
55 HN20 -1.1720 0.3330 -2.0720 hn 1 26B 0.190000
56 HN23 -2.8770 -0.9860 -1.8610 hn 1 26B 0.163000
57 H26 -5.2320 -1.1240 -2.7720 hc 1 26B 0.051367
58 H26A -6.8140 -0.7840 -2.0840 hc 1 26B 0.051367
59 H26B -5.4940 0.3660 -1.8860 hc 1 26B 0.051367
60 H27 -7.3230 -2.1200 -0.2420 ha 1 26B 0.103500
61 H29 -6.8930 -4.5490 1.9250 hc 1 26B 0.033700
62 H29A -6.8850 -3.3050 3.1630 hc 1 26B 0.033700
63 H29B -8.0060 -3.1940 1.8060 hc 1 26B 0.033700
64 H30 -4.3680 -3.1290 2.6700 ha 1 26B 0.103500
65 H32 -2.0430 -0.9840 2.0300 hc 1 26B 0.051367
66 H32A -2.0930 -2.7250 2.2580 hc 1 26B 0.051367
67 H32B -1.5190 -2.0400 0.7350 hc 1 26B 0.051367
68 C1 5.2010 -0.4730 -2.0650 c3 1 26B -0.107100
69 H1 5.0690 -0.7940 -3.1000 hc 1 26B 0.026700
70 H1A 4.9670 0.5910 -2.0120 hc 1 26B 0.026700
71 H1B 6.2530 -0.5990 -1.8110 hc 1 26B 0.026700
@<TRIPOS>BOND
1 1 2 1
2 1 12 1
3 1 37 1
4 2 3 1
5 2 6 1
6 2 38 1
7 3 4 1
8 3 5 1
9 6 7 1
10 6 39 1
11 6 68 1
12 7 8 1
13 8 9 1
14 8 10 1
15 8 11 1
16 9 40 1
17 9 41 1
18 9 42 1
19 10 43 1
20 10 44 1
21 10 45 1
22 11 46 1
23 11 47 1
24 11 48 1
25 12 13 2
26 12 14 1
27 14 15 ar
28 14 23 ar
29 15 16 ar
30 15 49 1
31 16 17 ar
32 16 21 ar
33 17 18 ar
34 17 50 1
35 18 19 ar
36 18 51 1
37 19 20 ar
38 19 52 1
39 20 21 ar
40 20 53 1
41 21 22 ar
42 22 23 ar
43 22 54 1
44 23 24 1
45 24 25 1
46 24 55 1
47 25 26 2
48 25 27 1
49 27 28 1
50 27 56 1
51 28 29 ar
52 28 35 ar
53 29 30 1
54 29 31 ar
55 30 57 1
56 30 58 1
57 30 59 1
58 31 32 ar
59 31 60 1
60 32 33 1
61 32 34 ar
62 33 61 1
63 33 62 1
64 33 63 1
65 34 35 ar
66 34 64 1
67 35 36 1
68 36 65 1
69 36 66 1
70 36 67 1
71 68 69 1
72 68 70 1
73 68 71 1
@<TRIPOS>SUBSTRUCTURE
1 26B 1 TEMP 0 **** **** 0 ROOT