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X17.mol2
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@<TRIPOS>MOLECULE
X17
56 60 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 3.8410 0.6360 -2.3430 c3 1 X17 -0.032800
2 N1 -1.0450 -2.8990 -0.4330 n 1 X17 -0.383300
3 O1 5.1220 0.7220 0.0980 os 1 X17 -0.341100
4 C2 3.1390 0.3070 -1.0590 ca 1 X17 -0.112300
5 N2 -0.6590 -1.5420 1.3180 n2 1 X17 -0.696900
6 O2 -0.5940 -1.5640 -2.2300 o 1 X17 -0.517000
7 C3 1.8010 -0.0600 -1.0530 ca 1 X17 -0.068000
8 N3 -1.4520 -3.7030 1.7480 nv 1 X17 -1.022200
9 C4 1.1110 -0.3800 0.1190 ca 1 X17 -0.108300
10 C5 1.8180 -0.3220 1.3110 ca 1 X17 -0.050000
11 C6 3.1580 0.0470 1.3410 ca 1 X17 -0.207000
12 C7 3.8240 0.3610 0.1630 ca 1 X17 0.142100
13 C8 5.8580 0.8110 1.3000 c3 1 X17 0.148900
14 C9 -0.3660 -0.7640 0.1260 c5 1 X17 0.135500
15 C10 -0.6610 -1.7350 -1.0310 c 1 X17 0.550000
16 C11 -1.0280 -2.7050 0.9420 c2 1 X17 0.659800
17 C13 -1.3200 0.4870 0.0760 c6 1 X17 -0.008000
18 C14 -1.0340 1.4220 -1.1090 c6 1 X17 -0.068400
19 C15 -1.9990 2.6120 -1.1010 c6 1 X17 -0.057367
20 C16 -1.8150 3.4090 0.1900 c6 1 X17 -0.069067
21 C17 -2.1040 2.4990 1.3850 c6 1 X17 -0.057367
22 C18 -1.1480 1.3050 1.3670 c6 1 X17 -0.068400
23 C19 -3.5490 2.0050 1.3040 c6 1 X17 -0.069067
24 C20 -3.7400 1.2170 0.0080 c6 1 X17 -0.057367
25 C21 -3.4440 2.1200 -1.1890 c6 1 X17 -0.069067
26 C22 -2.7840 0.0220 -0.0150 c6 1 X17 -0.068400
27 H1 4.2490 1.6480 -2.3350 hc 1 X17 0.041700
28 H1A 4.6760 -0.0400 -2.5360 hc 1 X17 0.041700
29 H1B 3.1550 0.5620 -3.1850 hc 1 X17 0.041700
30 H3 1.2920 -0.1030 -2.0060 ha 1 X17 0.132000
31 HN3 -1.2690 -3.5720 2.7300 hn 1 X17 0.481000
32 HN3A -1.3500 -4.6560 1.4380 hn 1 X17 0.481000
33 H5 1.3270 -0.5730 2.2400 ha 1 X17 0.130000
34 H6 3.6660 0.0790 2.2970 ha 1 X17 0.115000
35 H8 5.9210 -0.1520 1.8140 h1 1 X17 0.039033
36 H8A 6.8620 1.1260 1.0260 h1 1 X17 0.039033
37 H8B 5.4330 1.5470 1.9860 h1 1 X17 0.039033
38 H12 -0.8300 -4.9420 -0.8570 h1 1 X17 0.049033
39 H12A -2.5000 -4.3380 -0.8860 h1 1 X17 0.049033
40 H12B -1.3800 -3.9290 -2.1910 h1 1 X17 0.049033
41 H14 -0.0090 1.8000 -1.0450 hc 1 X17 0.049533
42 H14A -1.1130 0.8850 -2.0570 hc 1 X17 0.049533
43 H15 -1.7770 3.2510 -1.9620 hc 1 X17 0.046700
44 H16 -0.7950 3.8030 0.2510 hc 1 X17 0.038867
45 H16A -2.4890 4.2730 0.2000 hc 1 X17 0.038867
46 H17 -1.9580 3.0560 2.3160 hc 1 X17 0.046700
47 H18 -1.3260 0.6670 2.2350 hc 1 X17 0.049533
48 H18A -0.1160 1.6630 1.4430 hc 1 X17 0.049533
49 H19 -3.7870 1.3770 2.1690 hc 1 X17 0.038867
50 H19A -4.2380 2.8560 1.3310 hc 1 X17 0.038867
51 H20 -4.7680 0.8480 -0.0510 hc 1 X17 0.046700
52 H21 -4.1290 2.9740 -1.1960 hc 1 X17 0.038867
53 H21A -3.6070 1.5760 -2.1250 hc 1 X17 0.038867
54 H22 -2.9480 -0.5390 -0.9420 hc 1 X17 0.049533
55 H22A -3.0140 -0.6530 0.8140 hc 1 X17 0.049533
56 C12 -1.4640 -4.0960 -1.1210 c3 1 X17 0.096300
@<TRIPOS>BOND
1 1 4 1
2 1 27 1
3 1 28 1
4 1 29 1
5 2 15 1
6 2 16 1
7 2 56 1
8 3 12 1
9 3 13 1
10 4 7 ar
11 4 12 ar
12 5 14 1
13 5 16 2
14 6 15 2
15 7 9 ar
16 7 30 1
17 8 16 1
18 8 31 1
19 8 32 1
20 9 10 ar
21 9 14 1
22 10 11 ar
23 10 33 1
24 11 12 ar
25 11 34 1
26 13 35 1
27 13 36 1
28 13 37 1
29 14 15 1
30 14 17 1
31 17 18 1
32 17 22 1
33 17 26 1
34 18 19 1
35 18 41 1
36 18 42 1
37 19 20 1
38 19 25 1
39 19 43 1
40 20 21 1
41 20 44 1
42 20 45 1
43 21 22 1
44 21 23 1
45 21 46 1
46 22 47 1
47 22 48 1
48 23 24 1
49 23 49 1
50 23 50 1
51 24 25 1
52 24 26 1
53 24 51 1
54 25 52 1
55 25 53 1
56 26 54 1
57 26 55 1
58 38 56 1
59 39 56 1
60 40 56 1
@<TRIPOS>SUBSTRUCTURE
1 X17 1 TEMP 0 **** **** 0 ROOT