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X20.mol2
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@<TRIPOS>MOLECULE
X20
58 61 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C -3.5190 1.1210 0.1710 c 1 X20 0.676100
2 N -2.9760 -0.1690 0.1660 n 1 X20 -0.080600
3 O -2.8810 2.0720 -0.1960 o 1 X20 -0.495000
4 CL 3.5310 3.0010 -0.0690 cl 1 X20 -0.210000
5 C1 -1.6150 -0.4230 0.2070 ca 1 X20 0.006000
6 N1 1.8470 0.5940 0.1180 nu 1 X20 -0.935900
7 O1 8.0420 0.3180 -1.1120 o 1 X20 -0.597100
8 C2 -0.5140 0.4050 0.1100 ca 1 X20 -0.224000
9 N2 8.0800 -1.2470 0.5150 n 1 X20 -0.409800
10 O2 -5.7370 -1.0690 -0.8940 os 1 X20 -0.246000
11 C3 0.7350 -0.2190 0.2120 ca 1 X20 0.629900
12 N3 0.8990 -1.5280 0.3950 nb 1 X20 -0.742000
13 O3 -4.7370 1.1040 0.6400 os 1 X20 -0.451100
14 C4 3.1890 0.2990 0.0700 ca 1 X20 0.356000
15 N4 -7.2260 -2.1490 0.3130 nc 1 X20 -0.675000
16 C5 3.7310 -0.9930 0.0980 ca 1 X20 -0.155000
17 C6 5.0980 -1.1970 0.0410 ca 1 X20 -0.049000
18 C7 5.9900 -0.1350 -0.0580 ca 1 X20 -0.181600
19 C8 7.4570 -0.3270 -0.2490 c 1 X20 0.622700
20 C9 9.4510 -1.6050 0.2200 c3 1 X20 0.087800
21 C10 7.5820 -1.7460 1.7820 c3 1 X20 0.087800
22 C11 5.4700 1.1530 -0.1140 ca 1 X20 -0.020000
23 C12 4.1100 1.3610 -0.0300 ca 1 X20 0.033000
24 C13 -0.1650 -2.3060 0.4910 ca 1 X20 0.434900
25 C14 -1.4540 -1.8080 0.4080 ca 1 X20 -0.201800
26 C15 -2.7560 -2.3930 0.4550 cc 1 X20 -0.154200
27 C16 -3.6580 -1.3950 0.3060 cd 1 X20 -0.062200
28 C17 -5.0890 -1.5590 0.1940 cd 1 X20 0.179800
29 C18 -6.0000 -2.2260 0.9360 cc 1 X20 0.249900
30 C19 -7.0070 -1.4580 -0.7490 cd 1 X20 0.431900
31 C20 -5.6090 2.2850 0.6480 c3 1 X20 0.226000
32 C21 -5.8580 2.7600 -0.7750 c3 1 X20 -0.111433
33 C22 -6.8960 1.7510 1.2590 c3 1 X20 -0.111433
34 C23 -5.0240 3.3770 1.5320 c3 1 X20 -0.111433
35 HN1 1.6250 1.5730 0.0250 hn 1 X20 0.511000
36 H2 -0.5890 1.4700 -0.0500 ha 1 X20 0.156000
37 H5 3.0690 -1.8390 0.1630 ha 1 X20 0.157000
38 H6 5.4610 -2.2170 0.0550 ha 1 X20 0.121000
39 H9 10.1600 -1.0030 0.7940 h1 1 X20 0.041367
40 H9A 9.6050 -2.6520 0.4820 h1 1 X20 0.041367
41 H9B 9.6660 -1.4820 -0.8370 h1 1 X20 0.041367
42 H10 7.3390 -2.8090 1.7280 h1 1 X20 0.041367
43 H10A 8.3520 -1.6130 2.5450 h1 1 X20 0.041367
44 H10B 6.7020 -1.2020 2.1080 h1 1 X20 0.041367
45 H11 6.1300 2.0050 -0.2100 ha 1 X20 0.143000
46 H13 0.0150 -3.3650 0.6400 h4 1 X20 0.026100
47 H15 -2.9940 -3.4420 0.5310 ha 1 X20 0.216000
48 H18 -5.8530 -2.7400 1.8720 h4 1 X20 0.054100
49 H19 -7.7100 -1.1650 -1.5140 h5 1 X20 0.084100
50 H21 -6.2450 1.9490 -1.3940 hc 1 X20 0.054367
51 H21A -6.6090 3.5490 -0.7570 hc 1 X20 0.054367
52 H21B -4.9660 3.1660 -1.2460 hc 1 X20 0.054367
53 H22 -6.7330 1.3660 2.2660 hc 1 X20 0.054367
54 H22A -7.6310 2.5530 1.3200 hc 1 X20 0.054367
55 H22B -7.3260 0.9560 0.6490 hc 1 X20 0.054367
56 H23 -4.1280 3.8270 1.1110 hc 1 X20 0.054367
57 H23A -5.7680 4.1660 1.6470 hc 1 X20 0.054367
58 H23B -4.7930 2.9950 2.5280 hc 1 X20 0.054367
@<TRIPOS>BOND
1 1 2 1
2 1 3 2
3 1 13 1
4 2 5 1
5 2 27 1
6 4 23 1
7 5 8 ar
8 5 25 ar
9 6 11 1
10 6 14 1
11 6 35 1
12 7 19 2
13 8 11 ar
14 8 36 1
15 9 19 1
16 9 20 1
17 9 21 1
18 10 28 1
19 10 30 1
20 11 12 ar
21 12 24 ar
22 13 31 1
23 14 16 ar
24 14 23 ar
25 15 29 1
26 15 30 2
27 16 17 ar
28 16 37 1
29 17 18 ar
30 17 38 1
31 18 19 1
32 18 22 ar
33 20 39 1
34 20 40 1
35 20 41 1
36 21 42 1
37 21 43 1
38 21 44 1
39 22 23 ar
40 22 45 1
41 24 25 ar
42 24 46 1
43 25 26 1
44 26 27 2
45 26 47 1
46 27 28 1
47 28 29 2
48 29 48 1
49 30 49 1
50 31 32 1
51 31 33 1
52 31 34 1
53 32 50 1
54 32 51 1
55 32 52 1
56 33 53 1
57 33 54 1
58 33 55 1
59 34 56 1
60 34 57 1
61 34 58 1
@<TRIPOS>SUBSTRUCTURE
1 X20 1 TEMP 0 **** **** 0 ROOT