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XDM.mol2
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@<TRIPOS>MOLECULE
XDM
41 42 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 N1 -0.7150 0.5860 -1.0010 ns 1 XDM -0.521900
2 C2 3.4750 -0.9280 -0.0240 cc 1 XDM -0.266600
3 C3 4.8830 -1.2460 0.2170 c 1 XDM 0.613700
4 C4 5.6710 -0.4460 1.2210 c3 1 XDM -0.191100
5 C5 2.6950 0.2150 0.3500 cc 1 XDM -0.010300
6 C6 3.1620 1.4970 0.9690 c3 1 XDM -0.027100
7 C9 0.2060 0.8120 -0.0370 c 1 XDM 0.641700
8 C8 1.4170 -0.0200 -0.1090 cd 1 XDM -0.266600
9 C10 -1.9790 1.2850 -1.0000 c3 1 XDM 0.155300
10 C11 -2.8860 0.8540 0.1270 ca 1 XDM -0.088300
11 C12 -3.4780 1.7920 0.9620 ca 1 XDM -0.082000
12 C13 -4.3330 1.3890 1.9800 ca 1 XDM -0.100000
13 C14 -4.6030 0.0440 2.1820 ca 1 XDM -0.097000
14 C15 -4.0030 -0.8850 1.3450 ca 1 XDM 0.119000
15 O1 0.0230 1.6400 0.8450 o 1 XDM -0.580100
16 C7 3.8530 2.4130 -0.0420 c3 1 XDM -0.085100
17 O 5.4150 -2.1780 -0.3650 o 1 XDM -0.558100
18 C 2.6230 -1.8180 -0.6850 cd 1 XDM -0.063300
19 C1 2.8410 -3.1790 -1.2420 c3 1 XDM -0.035800
20 N 1.4130 -1.2500 -0.7270 na 1 XDM -0.096000
21 C16 -3.1520 -0.4980 0.3240 ca 1 XDM -0.094000
22 CL -4.3270 -2.5740 1.5810 cl 1 XDM -0.210000
23 H12 -0.4660 0.0730 -1.8300 hn 1 XDM 0.312500
24 H4 5.8180 0.5810 0.8860 hc 1 XDM 0.059700
25 H6 5.1560 -0.4040 2.1810 hc 1 XDM 0.059700
26 H5 6.6500 -0.8980 1.3680 hc 1 XDM 0.059700
27 H7 2.3090 2.0190 1.3960 hc 1 XDM 0.062700
28 H8 3.8360 1.2980 1.8010 hc 1 XDM 0.062700
29 H14 -1.8260 2.3660 -0.9560 h1 1 XDM 0.054700
30 H13 -2.4570 1.0710 -1.9560 h1 1 XDM 0.054700
31 H15 -3.2660 2.8440 0.8220 ha 1 XDM 0.122000
32 H16 -4.7860 2.1250 2.6300 ha 1 XDM 0.120000
33 H17 -5.2620 -0.2740 2.9790 ha 1 XDM 0.130000
34 H11 4.1870 3.3320 0.4390 hc 1 XDM 0.034367
35 H9 4.7240 1.9370 -0.4930 hc 1 XDM 0.034367
36 H10 3.1730 2.6850 -0.8500 hc 1 XDM 0.034367
37 H1 3.3070 -3.8370 -0.5120 hc 1 XDM 0.059033
38 H2 1.8930 -3.6230 -1.5440 hc 1 XDM 0.059033
39 H3 3.4940 -3.1510 -2.1140 hc 1 XDM 0.059033
40 H 0.5880 -1.7280 -1.0570 hn 1 XDM 0.346000
41 H18 -2.6940 -1.2440 -0.3140 ha 1 XDM 0.120000
@<TRIPOS>BOND
1 1 7 1
2 1 9 1
3 1 23 1
4 2 3 1
5 2 5 1
6 2 18 2
7 3 4 1
8 3 17 2
9 4 24 1
10 4 25 1
11 4 26 1
12 5 6 1
13 5 8 2
14 6 16 1
15 6 27 1
16 6 28 1
17 7 8 1
18 7 15 2
19 8 20 1
20 9 10 1
21 9 29 1
22 9 30 1
23 10 11 ar
24 10 21 ar
25 11 12 ar
26 11 31 1
27 12 13 ar
28 12 32 1
29 13 14 ar
30 13 33 1
31 14 21 ar
32 14 22 1
33 16 34 1
34 16 35 1
35 16 36 1
36 18 19 1
37 18 20 1
38 19 37 1
39 19 38 1
40 19 39 1
41 20 40 1
42 21 41 1
@<TRIPOS>SUBSTRUCTURE
1 XDM 1 TEMP 0 **** **** 0 ROOT