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Copy path2B3.mol2
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2B3.mol2
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@<TRIPOS>MOLECULE
2B3
48 49 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 F3 -9.2040 1.5470 0.4730 f 1 2B3 -0.117333
2 C17 -8.7210 0.9690 -0.6390 c3 1 2B3 0.305000
3 F1 -9.3640 -0.2020 -0.7690 f 1 2B3 -0.117333
4 F2 -9.1020 1.7370 -1.6680 f 1 2B3 -0.117333
5 C16 -7.2280 0.7990 -0.5890 c3 1 2B3 -0.179400
6 C15 -6.7570 -0.0540 0.5920 c3 1 2B3 0.109000
7 N3 -5.3250 -0.2130 0.5830 ns 1 2B3 -0.512900
8 C14 -4.7020 -1.2420 -0.0290 c 1 2B3 0.615700
9 O3 -5.3030 -2.1480 -0.5820 o 1 2B3 -0.589100
10 C11 -3.2100 -1.2170 0.0170 ca 1 2B3 -0.151600
11 C10 -2.5270 -2.4310 0.0030 ca 1 2B3 -0.077000
12 C9 -1.1470 -2.4630 0.0190 ca 1 2B3 -0.098000
13 C12 -2.4730 -0.0370 0.0180 ca 1 2B3 -0.077000
14 C13 -1.0890 -0.0670 0.0100 ca 1 2B3 -0.098000
15 C8 -0.4020 -1.2820 0.0130 ca 1 2B3 -0.091500
16 C6 1.0660 -1.2950 -0.0010 cc 1 2B3 0.338500
17 N2 1.7440 -0.1070 0.0810 nc 1 2B3 -0.645000
18 C7 1.8770 -2.3910 -0.0900 cd 1 2B3 -0.269000
19 S2 3.5210 -1.9270 -0.0600 ss 1 2B3 0.058600
20 C5 3.0190 -0.2810 0.0560 cd 1 2B3 0.403700
21 C4 4.0310 0.8210 0.0650 c3 1 2B3 0.187500
22 N1 5.3070 0.3310 0.5390 n7 1 2B3 -0.911300
23 S1 6.6990 0.5590 -0.3190 s6 1 2B3 1.201100
24 O1 7.7290 -0.1850 0.3830 o 1 2B3 -0.523000
25 O2 6.3900 0.2610 -1.7070 o 1 2B3 -0.523000
26 C3 7.0900 2.3040 -0.1980 c3 1 2B3 -0.341400
27 C2 8.3320 2.6630 -1.0030 c3 1 2B3 -0.043400
28 C1 8.6450 4.1470 -0.8800 c3 1 2B3 -0.084100
29 H1 -6.9020 0.3410 -1.5260 hc 1 2B3 0.085700
30 H2 -6.7730 1.7900 -0.5350 hc 1 2B3 0.085700
31 H3 -7.0380 0.4060 1.5380 h1 1 2B3 0.069700
32 H4 -7.2160 -1.0410 0.5580 h1 1 2B3 0.069700
33 H5 -4.7780 0.4570 1.0960 hn 1 2B3 0.319500
34 H6 -3.0850 -3.3580 -0.0100 ha 1 2B3 0.123000
35 H7 -0.6530 -3.4250 0.0370 ha 1 2B3 0.127000
36 H8 -2.9690 0.9260 -0.0120 ha 1 2B3 0.123000
37 H9 -0.5320 0.8600 -0.0100 ha 1 2B3 0.127000
38 H10 1.6080 -3.4330 -0.1680 h4 1 2B3 0.164000
39 H11 4.1370 1.1990 -0.9540 h1 1 2B3 0.074200
40 H12 3.6600 1.6480 0.6730 h1 1 2B3 0.074200
41 H13 5.4390 0.3340 1.5430 hn 1 2B3 0.497000
42 H14 6.2170 2.8590 -0.5500 h1 1 2B3 0.089700
43 H15 7.2250 2.5190 0.8640 h1 1 2B3 0.089700
44 H16 9.1800 2.0740 -0.6490 hc 1 2B3 0.058700
45 H17 8.1770 2.4020 -2.0510 hc 1 2B3 0.058700
46 H18 9.5300 4.4030 -1.4600 hc 1 2B3 0.037033
47 H19 7.8200 4.7580 -1.2480 hc 1 2B3 0.037033
48 H20 8.8340 4.4290 0.1560 hc 1 2B3 0.037033
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 4 1
4 2 5 1
5 5 6 1
6 5 29 1
7 5 30 1
8 6 7 1
9 6 31 1
10 6 32 1
11 7 8 1
12 7 33 1
13 8 9 2
14 8 10 1
15 10 11 ar
16 10 13 ar
17 11 12 ar
18 11 34 1
19 12 15 ar
20 12 35 1
21 13 14 ar
22 13 36 1
23 14 15 ar
24 14 37 1
25 15 16 1
26 16 17 1
27 16 18 2
28 17 20 2
29 18 19 1
30 18 38 1
31 19 20 1
32 20 21 1
33 21 22 1
34 21 39 1
35 21 40 1
36 22 23 1
37 22 41 1
38 23 24 2
39 23 25 2
40 23 26 1
41 26 27 1
42 26 42 1
43 26 43 1
44 27 28 1
45 27 44 1
46 27 45 1
47 28 46 1
48 28 47 1
49 28 48 1
@<TRIPOS>SUBSTRUCTURE
1 2B3 1 TEMP 0 **** **** 0 ROOT