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XI0.mol2
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@<TRIPOS>MOLECULE
XI0
41 43 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N1 -16.9010 -3.2470 -26.6520 nb 1 XI0 -0.662000
2 C4 -20.4570 -4.2730 -27.2470 c3 1 XI0 -0.104100
3 C5 -20.7700 -4.6180 -28.6960 c 1 XI0 0.603100
4 C6 -23.1430 -3.9660 -28.2330 c5 1 XI0 0.104000
5 C7 -24.2840 -3.7550 -29.2210 c5 1 XI0 -0.093400
6 C8 -24.0060 -4.7940 -30.2990 c5 1 XI0 -0.087400
7 C10 -21.9860 -3.8110 -31.4740 ca 1 XI0 -0.075300
8 C13 -21.1580 -2.0430 -33.4850 ca 1 XI0 -0.101000
9 C15 -21.6920 -2.4870 -31.1650 ca 1 XI0 -0.088000
10 C17 -16.3230 -4.4240 -26.4510 ca 1 XI0 0.337900
11 O -19.9200 -5.0420 -29.4640 o 1 XI0 -0.581100
12 C3 -18.9950 -4.3700 -26.9460 ca 1 XI0 -0.119300
13 C2 -18.3690 -5.5880 -26.7260 ca 1 XI0 -0.054000
14 C16 -18.2040 -3.2270 -26.8940 ca 1 XI0 0.343900
15 C1 -17.0030 -5.6380 -26.4710 ca 1 XI0 -0.125300
16 C -16.2930 -6.9350 -26.2330 c3 1 XI0 -0.041800
17 N -22.0470 -4.4330 -29.0790 n 1 XI0 -0.425800
18 C9 -22.4750 -4.7840 -30.4250 c5 1 XI0 0.159000
19 C14 -21.2840 -1.6240 -32.1710 ca 1 XI0 0.121000
20 CL -20.9130 0.0230 -31.7670 cl 1 XI0 -0.209000
21 C12 -21.4510 -3.3660 -33.7860 ca 1 XI0 -0.100000
22 C11 -21.8590 -4.2410 -32.7920 ca 1 XI0 -0.100000
23 H5 -21.0310 -4.9430 -26.5990 hc 1 XI0 0.064700
24 H6 -20.8180 -3.2650 -27.0270 hc 1 XI0 0.064700
25 H7 -22.8790 -3.0470 -27.7080 h1 1 XI0 0.044200
26 H10 -25.2590 -3.8770 -28.7520 hc 1 XI0 0.058700
27 H9 -24.2400 -2.7470 -29.6380 hc 1 XI0 0.058700
28 H12 -24.3330 -5.7820 -29.9670 hc 1 XI0 0.058200
29 H11 -24.5000 -4.5800 -31.2460 hc 1 XI0 0.058200
30 H15 -20.8340 -1.3580 -34.2560 ha 1 XI0 0.129000
31 H16 -21.7650 -2.1280 -30.1470 ha 1 XI0 0.127000
32 H18 -15.2540 -4.4100 -26.2570 h4 1 XI0 0.016100
33 H4 -18.9480 -6.5050 -26.7490 ha 1 XI0 0.116000
34 H17 -18.6540 -2.2520 -27.0540 h4 1 XI0 0.015100
35 H3 -16.4040 -7.6070 -27.0850 hc 1 XI0 0.044033
36 H1 -15.2280 -6.7810 -26.0660 hc 1 XI0 0.044033
37 H2 -16.6960 -7.4520 -25.3610 hc 1 XI0 0.044033
38 H -22.1070 -5.7790 -30.6860 h1 1 XI0 0.078700
39 H14 -21.3500 -3.7140 -34.8060 ha 1 XI0 0.118000
40 H13 -22.0760 -5.2730 -33.0410 ha 1 XI0 0.115000
41 H8 -23.4010 -4.7200 -27.4830 h1 1 XI0 0.044200
@<TRIPOS>BOND
1 1 10 ar
2 1 14 ar
3 2 3 1
4 2 12 1
5 2 23 1
6 2 24 1
7 3 11 2
8 3 17 1
9 4 5 1
10 4 17 1
11 4 25 1
12 4 41 1
13 5 6 1
14 5 26 1
15 5 27 1
16 6 18 1
17 6 28 1
18 6 29 1
19 7 9 ar
20 7 18 1
21 7 22 ar
22 8 19 ar
23 8 21 ar
24 8 30 1
25 9 19 ar
26 9 31 1
27 10 15 ar
28 10 32 1
29 12 13 ar
30 12 14 ar
31 13 15 ar
32 13 33 1
33 14 34 1
34 15 16 1
35 16 35 1
36 16 36 1
37 16 37 1
38 17 18 1
39 18 38 1
40 19 20 1
41 21 22 ar
42 21 39 1
43 22 40 1
@<TRIPOS>SUBSTRUCTURE
1 XI0 1 TEMP 0 **** **** 0 ROOT