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XJ2.mol2
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@<TRIPOS>MOLECULE
XJ2
39 40 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C2 14.4620 18.5090 76.0870 c3 1 XJ2 0.169300
2 C3 15.2220 17.5440 75.1970 c3 1 XJ2 0.154800
3 C5 15.8680 15.2380 74.8230 c3 1 XJ2 0.143100
4 C6 14.3480 19.8880 75.4350 c3 1 XJ2 0.118800
5 C8 12.4180 20.7940 76.6400 c3 1 XJ2 0.208100
6 C9 11.6080 21.5590 75.6240 ca 1 XJ2 -0.117300
7 C10 10.9440 20.9180 74.5830 ca 1 XJ2 -0.099000
8 C11 10.2560 21.6480 73.6170 ca 1 XJ2 -0.114000
9 C12 10.2380 23.0350 73.6910 ca 1 XJ2 -0.104000
10 C13 10.9020 23.6840 74.7300 ca 1 XJ2 -0.109000
11 C14 11.5860 22.9620 75.7040 ca 1 XJ2 -0.066300
12 C15 12.2960 23.6480 76.8440 c3 1 XJ2 -0.032100
13 C16 13.8170 23.3350 76.9530 c3 1 XJ2 -0.071400
14 C17 14.3410 22.2240 76.0500 c3 1 XJ2 0.172800
15 N4 15.1950 16.1790 75.7120 n7 1 XJ2 -0.841400
16 N7 13.8770 20.8760 76.4060 n3 1 XJ2 -0.736600
17 O01 15.1250 18.6480 77.3450 oh 1 XJ2 -0.652000
18 H1 13.4560 18.0990 76.2570 h1 1 XJ2 0.027700
19 H2 16.2640 17.8700 75.1310 h1 1 XJ2 0.034200
20 H3 14.7990 17.6080 74.1800 h1 1 XJ2 0.034200
21 H4 15.7550 14.2230 75.2070 h1 1 XJ2 0.028700
22 H5 15.4840 15.2620 73.7910 h1 1 XJ2 0.028700
23 H6 16.9350 15.4700 74.7840 h1 1 XJ2 0.028700
24 H7 15.3440 20.1950 75.1090 h1 1 XJ2 0.045200
25 H8 13.7100 19.8340 74.5430 h1 1 XJ2 0.045200
26 H10 12.1330 19.7440 76.6380 h1 1 XJ2 0.060200
27 H11 10.9640 19.8350 74.5300 ha 1 XJ2 0.110000
28 H12 9.7420 21.1360 72.8130 ha 1 XJ2 0.114000
29 H13 9.7090 23.6150 72.9430 ha 1 XJ2 0.114000
30 H14 10.8870 24.7660 74.7850 ha 1 XJ2 0.112000
31 H15 12.1540 24.7250 76.7530 hc 1 XJ2 0.048200
32 H16 11.8090 23.3540 77.7780 hc 1 XJ2 0.048200
33 H17 14.3790 24.2330 76.6860 hc 1 XJ2 0.047700
34 H18 14.0700 23.1050 77.9900 hc 1 XJ2 0.047700
35 H19 15.4310 22.2100 76.1050 h1 1 XJ2 0.038700
36 H20 14.0810 22.4630 75.0080 h1 1 XJ2 0.038700
37 H21 14.2270 15.8940 75.8220 hn 1 XJ2 0.402000
38 H24 14.8700 19.5410 77.6420 ho 1 XJ2 0.461000
39 H9 12.2130 21.1750 77.6420 h1 1 XJ2 0.060200
@<TRIPOS>BOND
1 1 2 1
2 1 4 1
3 1 17 1
4 1 18 1
5 2 15 1
6 2 19 1
7 2 20 1
8 3 15 1
9 3 21 1
10 3 22 1
11 3 23 1
12 4 16 1
13 4 24 1
14 4 25 1
15 5 6 1
16 5 16 1
17 5 26 1
18 5 39 1
19 6 7 ar
20 6 11 ar
21 7 8 ar
22 7 27 1
23 8 9 ar
24 8 28 1
25 9 10 ar
26 9 29 1
27 10 11 ar
28 10 30 1
29 11 12 1
30 12 13 1
31 12 31 1
32 12 32 1
33 13 14 1
34 13 33 1
35 13 34 1
36 14 16 1
37 14 35 1
38 14 36 1
39 15 37 1
40 17 38 1
@<TRIPOS>SUBSTRUCTURE
1 XJ2 1 TEMP 0 **** **** 0 ROOT