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neutro.mol2
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neutro.mol2
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@<TRIPOS>MOLECULE
MAR
41 43 1 0 0
SMALL
bcc
@<TRIPOS>ATOM
1 C -2.2830 -0.9420 0.7060 ca 1 MAR -0.076000
2 C1 -2.1290 0.4090 0.3940 ca 1 MAR -0.134200
3 C2 -0.8510 0.9110 0.1410 ca 1 MAR 0.421200
4 N 0.2290 0.0860 0.1980 nb 1 MAR -0.658000
5 C3 0.1120 -1.2390 0.4990 ca 1 MAR 0.361800
6 C4 -1.1630 -1.7730 0.7600 ca 1 MAR -0.188300
7 Br -3.6510 1.5610 0.3160 br 1 MAR -0.054100
8 H -3.2660 -1.3470 0.9050 ha 1 MAR 0.160000
9 H1 -1.2900 -2.8210 1.0020 ha 1 MAR 0.178000
10 H2 -0.7150 1.9570 -0.1020 h4 1 MAR 0.041100
11 C5 1.3260 -2.1030 0.5500 c 1 MAR 0.576600
12 N1 2.5630 -1.5680 0.2940 n 1 MAR -0.447100
13 O 1.1910 -3.2830 0.8220 o 1 MAR -0.590100
14 C6 3.8340 -2.2530 0.2990 ca 1 MAR 0.057600
15 C7 4.9870 -1.4970 0.0040 ca 1 MAR -0.180000
16 C8 6.2750 -2.0830 -0.0170 ca 1 MAR -0.041300
17 C9 6.3860 -3.4550 0.2710 ca 1 MAR -0.122000
18 C10 5.2580 -4.2150 0.5660 ca 1 MAR -0.115000
19 C11 3.9920 -3.6320 0.5820 ca 1 MAR -0.148000
20 C12 7.5510 -1.2840 -0.3340 c3 1 MAR 0.169500
21 C13 7.2960 0.2350 -0.5330 c3 1 MAR 0.096400
22 O1 8.5240 0.9030 -0.7010 os 1 MAR -0.403600
23 H3 6.7570 0.6740 0.3390 h1 1 MAR 0.060200
24 H4 6.6650 0.4110 -1.4310 h1 1 MAR 0.060200
25 C14 9.2870 0.8490 0.4940 c3 1 MAR 0.044100
26 C15 9.2610 -0.5050 1.1860 c2 1 MAR 0.560200
27 H5 8.9590 1.6450 1.1970 h1 1 MAR 0.068700
28 H6 10.3420 1.0520 0.2140 h1 1 MAR 0.068700
29 N2 8.4840 -1.4500 0.7690 n2 1 MAR -0.651900
30 H7 3.1730 -4.2820 0.8180 ha 1 MAR 0.169000
31 H8 4.8600 -0.4480 -0.2140 ha 1 MAR 0.128000
32 H9 7.3540 -3.9390 0.2730 ha 1 MAR 0.152000
33 H10 5.3660 -5.2700 0.7850 ha 1 MAR 0.135000
34 N3 10.0940 -0.7320 2.3080 nh 1 MAR -0.884800
35 C16 8.1960 -1.8540 -1.6160 c3 1 MAR -0.085100
36 H11 7.5020 -1.7480 -2.4780 hc 1 MAR 0.047700
37 H12 8.4500 -2.9280 -1.5030 hc 1 MAR 0.047700
38 H13 9.1390 -1.3190 -1.8570 hc 1 MAR 0.047700
39 H14 10.0850 -1.6430 2.7890 hn 1 MAR 0.396800
40 H15 10.7160 0.0140 2.6540 hn 1 MAR 0.396800
41 H16 2.5970 -0.5620 0.0710 hn 1 MAR 0.335500
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 1 8 1
4 2 3 ar
5 2 7 1
6 3 4 ar
7 3 10 1
8 4 5 ar
9 5 6 ar
10 5 11 1
11 6 9 1
12 11 12 1
13 11 13 2
14 12 14 1
15 12 41 1
16 14 15 ar
17 14 19 ar
18 15 16 ar
19 15 31 1
20 16 17 ar
21 16 20 1
22 17 18 ar
23 17 32 1
24 18 19 ar
25 18 33 1
26 19 30 1
27 20 21 1
28 20 29 1
29 20 35 1
30 21 22 1
31 21 23 1
32 21 24 1
33 22 25 1
34 25 26 1
35 25 27 1
36 25 28 1
37 26 29 2
38 26 34 1
39 34 39 1
40 34 40 1
41 35 36 1
42 35 37 1
43 35 38 1
@<TRIPOS>SUBSTRUCTURE
1 MAR 1 TEMP 0 **** **** 0 ROOT