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X21.mol2
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@<TRIPOS>MOLECULE
X21
62 66 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C 8.6170 3.5780 -0.1690 c3 1 X21 0.073900
2 N 7.4990 2.8150 0.3310 na 1 X21 0.132800
3 O 3.2770 -1.7040 -0.2930 os 1 X21 -0.465100
4 C1 6.4970 1.3880 1.5190 cc 1 X21 0.298900
5 N1 7.6670 1.9610 1.3400 nd 1 X21 -0.529800
6 O1 5.2880 -0.9300 0.3460 o 1 X21 -0.486000
7 C2 6.2440 2.8030 -0.1380 cd 1 X21 -0.146000
8 N2 -0.4630 1.7380 0.2650 nb 1 X21 -0.739000
9 C3 5.5400 1.8770 0.6060 cc 1 X21 -0.173800
10 N3 -1.3740 -0.4120 0.1150 nu 1 X21 -0.940900
11 C4 4.1050 1.6640 0.5080 cc 1 X21 0.104400
12 N4 -9.0140 1.4130 -0.1750 nc 1 X21 -0.670000
13 C5 3.1740 2.6460 0.5210 cd 1 X21 -0.203200
14 N5 -7.8740 -0.2910 -0.9950 na 1 X21 -0.159500
15 C6 1.8880 2.0410 0.3870 ca 1 X21 -0.184800
16 N6 3.4490 0.4180 0.3550 n 1 X21 -0.086600
17 C7 0.5930 2.5290 0.3630 ca 1 X21 0.422900
18 C8 -0.2770 0.4230 0.1900 ca 1 X21 0.618900
19 C9 -2.7180 -0.1370 0.0060 ca 1 X21 0.346000
20 C10 -3.6370 -1.1970 0.1070 ca 1 X21 0.042000
21 C11 -5.0000 -1.0120 -0.0090 ca 1 X21 -0.065000
22 C12 -5.5280 0.2550 -0.2510 ca 1 X21 -0.041000
23 C13 -6.9620 0.5060 -0.3450 cd 1 X21 -0.152000
24 C14 -7.7000 1.5530 0.1510 cc 1 X21 0.244900
25 C15 -9.0800 0.3010 -0.8610 cd 1 X21 0.390400
26 C17 -4.6280 1.3140 -0.3580 ca 1 X21 -0.059000
27 C18 -3.2640 1.1330 -0.2280 ca 1 X21 -0.140000
28 C19 0.9830 -0.1900 0.1960 ca 1 X21 -0.222000
29 C20 2.0790 0.6490 0.2900 ca 1 X21 -0.001000
30 C21 4.1120 -0.7950 0.1460 c 1 X21 0.670100
31 C22 3.6770 -3.0870 -0.5740 c3 1 X21 0.225000
32 C23 4.1570 -3.7680 0.6990 c3 1 X21 -0.111767
33 C24 2.3800 -3.7190 -1.0590 c3 1 X21 -0.111767
34 C25 4.7210 -3.1240 -1.6810 c3 1 X21 -0.111767
35 H 9.3160 2.9370 -0.7020 h1 1 X21 0.056700
36 HA 8.2480 4.3410 -0.8490 h1 1 X21 0.056700
37 HB 9.1330 4.0620 0.6560 h1 1 X21 0.056700
38 H1 6.3610 0.6560 2.2990 h4 1 X21 0.047100
39 H2 5.9310 3.4270 -0.9610 h4 1 X21 0.155000
40 HN3 -1.1450 -1.3920 0.1590 hn 1 X21 0.504000
41 H5 3.3840 3.6970 0.6430 ha 1 X21 0.211000
42 H7 0.4000 3.5950 0.4300 h4 1 X21 0.025100
43 H11 -5.6500 -1.8670 0.1160 ha 1 X21 0.124000
44 H14 -7.3390 2.3850 0.7360 h4 1 X21 0.039100
45 H15 -9.9720 -0.1260 -1.2950 h5 1 X21 0.052100
46 H16 -7.5470 -2.3700 -1.0770 h1 1 X21 0.054033
47 H16A -8.4560 -1.6740 -2.4210 h1 1 X21 0.054033
48 H16B -6.7140 -1.4190 -2.3200 h1 1 X21 0.054033
49 H17 -4.9970 2.3100 -0.5650 ha 1 X21 0.124000
50 H18 -2.6050 1.9790 -0.3150 ha 1 X21 0.157000
51 H19 1.0600 -1.2630 0.1340 ha 1 X21 0.140000
52 H23 3.4130 -3.6870 1.4920 hc 1 X21 0.053367
53 H23A 4.3080 -4.8290 0.4960 hc 1 X21 0.053367
54 H23B 5.1010 -3.3640 1.0580 hc 1 X21 0.053367
55 H24 2.0030 -3.2130 -1.9490 hc 1 X21 0.053367
56 H24A 2.5550 -4.7630 -1.3170 hc 1 X21 0.053367
57 H24B 1.6080 -3.6930 -0.2890 hc 1 X21 0.053367
58 H25 5.6830 -2.7270 -1.3650 hc 1 X21 0.053367
59 H25A 4.8760 -4.1600 -1.9840 hc 1 X21 0.053367
60 H25B 4.3820 -2.5720 -2.5580 hc 1 X21 0.053367
61 C16 -7.6280 -1.5080 -1.7370 c3 1 X21 0.056900
62 CL -3.0590 -2.8100 0.4040 cl 1 X21 -0.221000
@<TRIPOS>BOND
1 1 2 1
2 1 35 1
3 1 36 1
4 1 37 1
5 2 5 1
6 2 7 1
7 3 30 1
8 3 31 1
9 4 5 2
10 4 9 1
11 4 38 1
12 6 30 2
13 7 9 2
14 7 39 1
15 8 17 ar
16 8 18 ar
17 9 11 1
18 10 18 1
19 10 19 1
20 10 40 1
21 11 13 2
22 11 16 1
23 12 24 1
24 12 25 2
25 13 15 1
26 13 41 1
27 14 23 1
28 14 25 1
29 14 61 1
30 15 17 ar
31 15 29 ar
32 16 29 1
33 16 30 1
34 17 42 1
35 18 28 ar
36 19 20 ar
37 19 27 ar
38 20 21 ar
39 20 62 1
40 21 22 ar
41 21 43 1
42 22 23 1
43 22 26 ar
44 23 24 2
45 24 44 1
46 25 45 1
47 26 27 ar
48 26 49 1
49 27 50 1
50 28 29 ar
51 28 51 1
52 31 32 1
53 31 33 1
54 31 34 1
55 32 52 1
56 32 53 1
57 32 54 1
58 33 55 1
59 33 56 1
60 33 57 1
61 34 58 1
62 34 59 1
63 34 60 1
64 46 61 1
65 47 61 1
66 48 61 1
@<TRIPOS>SUBSTRUCTURE
1 X21 1 TEMP 0 **** **** 0 ROOT