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Copy pathXCW.mol2
132 lines (130 loc) · 6.35 KB
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XCW.mol2
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@<TRIPOS>MOLECULE
XCW
59 62 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 -8.2150 57.9080 29.6700 c3 1 XCW 0.094300
2 C11 -6.3320 55.3670 23.5250 c3 1 XCW 0.038700
3 C15 -3.6470 54.8390 26.0910 cc 1 XCW -0.227600
4 C16 -3.3810 53.5000 26.2830 cd 1 XCW -0.124000
5 C17 -2.3950 53.4250 27.2800 cd 1 XCW 0.044000
6 C19 -2.0930 54.7120 27.6620 cc 1 XCW 0.038000
7 C22 -6.9350 54.2410 22.6640 c6 1 XCW -0.066700
8 C23 -8.1810 54.6710 21.8890 c6 1 XCW -0.073900
9 C24 -8.7090 53.5340 21.0170 c6 1 XCW -0.073900
10 C25 -7.6460 53.0090 20.0600 c6 1 XCW -0.075400
11 C26 -6.4000 52.5800 20.8230 c6 1 XCW -0.073900
12 C27 -5.8700 53.7100 21.6980 c6 1 XCW -0.073900
13 C28 -8.1130 56.6200 27.6270 c 1 XCW 0.560000
14 C3 -10.1030 57.9270 28.0730 ca 1 XCW -0.061000
15 C30 -12.3510 57.4680 27.3190 ca 1 XCW -0.103000
16 C31 -12.6680 58.8140 27.4420 ca 1 XCW -0.107000
17 C32 -11.7060 59.7150 27.8750 ca 1 XCW -0.097000
18 C33 -10.4280 59.2750 28.1840 ca 1 XCW -0.116000
19 C4 -11.0800 57.0230 27.6470 ca 1 XCW 0.078100
20 C6 -9.9650 55.3000 26.5130 c3 1 XCW 0.156600
21 C7 -8.7710 56.2400 26.2990 c3 1 XCW -0.008300
22 N12 -5.3630 54.7920 24.4300 ns 1 XCW -0.508900
23 N2 -8.8220 57.4560 28.4250 n 1 XCW -0.220400
24 N21 -2.8530 55.5540 26.9370 na 1 XCW -0.049000
25 N8 -7.8310 55.6090 25.4220 ns 1 XCW -0.487900
26 O14 -4.6230 56.7790 25.2010 o 1 XCW -0.595100
27 O5 -10.7820 55.6970 27.5980 os 1 XCW -0.347100
28 CL18 -1.6850 52.0120 27.9250 cl 1 XCW -0.151000
29 CL20 -0.9810 55.2430 28.8230 cl 1 XCW -0.116000
30 H36 -8.9800 58.3610 30.2930 h1 1 XCW 0.048033
31 H34 -7.7900 57.0660 30.2120 h1 1 XCW 0.048033
32 H35 -7.4280 58.6410 29.4920 h1 1 XCW 0.048033
33 H41 -5.8410 56.0840 22.8610 h1 1 XCW 0.098700
34 H43 -3.8300 52.6600 25.7770 ha 1 XCW 0.141000
35 H45 -7.2330 53.4260 23.3390 hc 1 XCW 0.044700
36 H47 -7.9420 55.5350 21.2590 hc 1 XCW 0.048450
37 H46 -8.9710 54.9870 22.5730 hc 1 XCW 0.048450
38 H49 -9.5850 53.8770 20.4630 hc 1 XCW 0.040700
39 H48 -9.0530 52.7170 21.6610 hc 1 XCW 0.040700
40 H50 -7.3840 53.7950 19.3440 hc 1 XCW 0.042700
41 H51 -8.0420 52.1750 19.4760 hc 1 XCW 0.042700
42 H53 -6.6370 51.7150 21.4510 hc 1 XCW 0.040700
43 H52 -5.6190 52.2560 20.1310 hc 1 XCW 0.040700
44 H55 -4.9890 53.3640 22.2450 hc 1 XCW 0.048450
45 H54 -5.5330 54.5380 21.0640 hc 1 XCW 0.048450
46 H56 -13.0940 56.7520 26.9900 ha 1 XCW 0.129000
47 H57 -13.6650 59.1550 27.1960 ha 1 XCW 0.120000
48 H58 -11.9460 60.7660 27.9700 ha 1 XCW 0.120000
49 H59 -9.6760 59.9820 28.5110 ha 1 XCW 0.125000
50 H38 -10.5410 55.2490 25.5820 h1 1 XCW 0.060700
51 H37 -9.6090 54.2980 26.7540 h1 1 XCW 0.060700
52 H39 -9.1120 57.1520 25.8050 h1 1 XCW 0.111700
53 H42 -5.3010 53.7870 24.4860 hn 1 XCW 0.325500
54 H44 -2.8450 56.5620 27.0050 hn 1 XCW 0.384000
55 H40 -7.3590 54.7850 25.7620 hn 1 XCW 0.326500
56 O29 -7.0090 56.2110 27.9340 o 1 XCW -0.544000
57 C9 -7.3970 56.1690 24.2750 c 1 XCW 0.603100
58 C13 -4.5750 55.5560 25.2090 c 1 XCW 0.641700
59 O10 -7.8370 57.2100 23.8210 o 1 XCW -0.584100
@<TRIPOS>BOND
1 1 23 1
2 1 30 1
3 1 31 1
4 1 32 1
5 2 7 1
6 2 22 1
7 2 33 1
8 2 57 1
9 3 4 2
10 3 24 1
11 3 58 1
12 4 5 1
13 4 34 1
14 5 6 2
15 5 28 1
16 6 24 1
17 6 29 1
18 7 8 1
19 7 12 1
20 7 35 1
21 8 9 1
22 8 36 1
23 8 37 1
24 9 10 1
25 9 38 1
26 9 39 1
27 10 11 1
28 10 40 1
29 10 41 1
30 11 12 1
31 11 42 1
32 11 43 1
33 12 44 1
34 12 45 1
35 13 21 1
36 13 23 1
37 13 56 2
38 14 18 ar
39 14 19 ar
40 14 23 1
41 15 16 ar
42 15 19 ar
43 15 46 1
44 16 17 ar
45 16 47 1
46 17 18 ar
47 17 48 1
48 18 49 1
49 19 27 1
50 20 21 1
51 20 27 1
52 20 50 1
53 20 51 1
54 21 25 1
55 21 52 1
56 22 53 1
57 22 58 1
58 24 54 1
59 25 55 1
60 25 57 1
61 26 58 2
62 57 59 2
@<TRIPOS>SUBSTRUCTURE
1 XCW 1 TEMP 0 **** **** 0 ROOT