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X6D.mol2
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@<TRIPOS>MOLECULE
X6D
67 72 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 CAN -7.9870 1.5430 -0.4580 c6 1 X6D 0.127800
2 CAL -8.5270 0.3330 0.2810 c6 1 X6D 0.153100
3 OAY -8.4360 0.4950 1.6790 os 1 X6D -0.448000
4 CAM -7.1030 0.7360 2.0710 c6 1 X6D 0.153100
5 CAO -6.5250 1.9520 1.3720 c6 1 X6D 0.127800
6 NBI -6.6120 1.7830 -0.0660 n3 1 X6D -0.723600
7 CAT -6.0160 2.8840 -0.7880 c3 1 X6D 0.213100
8 CBB -4.5130 2.8970 -0.6810 ca 1 X6D -0.068300
9 CAG -3.7870 1.7070 -0.7100 ca 1 X6D -0.104000
10 CAI -2.4070 1.7180 -0.6500 ca 1 X6D -0.084000
11 CAH -3.8170 4.0960 -0.5880 ca 1 X6D -0.104000
12 CAJ -2.4310 4.1160 -0.5320 ca 1 X6D -0.084000
13 CBD -1.7080 2.9260 -0.5610 ca 1 X6D -0.118900
14 CBE -0.2510 2.8930 -0.4870 cc 1 X6D 0.479400
15 NAX 0.5300 4.0090 -0.4200 na 1 X6D -0.409300
16 NAW 0.4550 1.7920 -0.4670 nd 1 X6D -0.574100
17 CBH 1.7590 2.1910 -0.3730 ca 1 X6D -0.014600
18 CBG 1.8260 3.5930 -0.3460 ca 1 X6D 0.364500
19 NAV 2.9100 4.3430 -0.2970 nb 1 X6D -0.683000
20 CAK 4.0390 3.6520 -0.2410 ca 1 X6D 0.400900
21 CBC 4.1020 2.2570 -0.2400 ca 1 X6D -0.139900
22 BR 5.8010 1.4740 0.0120 br 1 X6D -0.082100
23 CBF 2.9530 1.4520 -0.3260 ca 1 X6D 0.413000
24 NBK 3.0160 0.0730 -0.3350 nh 1 X6D -0.793400
25 CAR 3.5810 -0.5780 -1.5160 c6 1 X6D 0.169800
26 CAP 4.0390 -1.9830 -1.1480 c6 1 X6D 0.158300
27 CAS 1.9100 -0.6870 0.2340 c6 1 X6D 0.169800
28 CAQ 2.4060 -2.0890 0.5730 c6 1 X6D 0.158300
29 NBJ 2.9890 -2.7950 -0.5570 n3 1 X6D -0.717600
30 CAU 2.0160 -3.2640 -1.5280 c3 1 X6D 0.210100
31 CBA 1.1220 -4.3330 -0.9580 ca 1 X6D -0.085300
32 CAE -0.2590 -4.2540 -1.0870 ca 1 X6D -0.090000
33 CAC -1.0890 -5.2480 -0.5840 ca 1 X6D -0.107000
34 CAZ -0.5200 -6.3320 0.0610 ca 1 X6D 0.121000
35 CL -1.5430 -7.5810 0.6990 cl 1 X6D -0.208000
36 CAD 0.8560 -6.4350 0.2100 ca 1 X6D -0.107000
37 CAF 1.6660 -5.4340 -0.2990 ca 1 X6D -0.090000
38 HAN1 -8.0300 1.3460 -1.5330 h1 1 X6D 0.042700
39 HAN2 -8.6340 2.4150 -0.2630 h1 1 X6D 0.042700
40 HAL1 -9.5790 0.1810 0.0370 h1 1 X6D 0.051700
41 HAL2 -7.9720 -0.5600 -0.0380 h1 1 X6D 0.051700
42 HAM1 -7.1020 0.8900 3.1510 h1 1 X6D 0.051700
43 HAM2 -6.4730 -0.1380 1.8540 h1 1 X6D 0.051700
44 HAO1 -7.0570 2.8600 1.7040 h1 1 X6D 0.042700
45 HAO2 -5.4800 2.0630 1.6720 h1 1 X6D 0.042700
46 HAT1 -6.2850 2.7770 -1.8450 h1 1 X6D 0.042700
47 HAT2 -6.4150 3.8610 -0.4690 h1 1 X6D 0.042700
48 HAG -4.3160 0.7650 -0.7690 ha 1 X6D 0.125000
49 HAH -4.3620 5.0320 -0.5500 ha 1 X6D 0.125000
50 HAI -1.8560 0.7870 -0.6700 ha 1 X6D 0.122000
51 HAJ -1.9330 5.0740 -0.4540 ha 1 X6D 0.122000
52 HAX 0.2320 4.9720 -0.4280 hn 1 X6D 0.371000
53 HAK 4.9540 4.2300 -0.1760 h4 1 X6D 0.036100
54 HAR1 2.8320 -0.6120 -2.3200 h1 1 X6D 0.052200
55 HAR2 4.4250 -0.0080 -1.9020 h1 1 X6D 0.052200
56 HAS1 1.5730 -0.2010 1.1490 h1 1 X6D 0.052200
57 HAS2 1.0480 -0.7300 -0.4410 h1 1 X6D 0.052200
58 HAP1 4.4310 -2.4860 -2.0340 h1 1 X6D 0.064450
59 HAP2 4.8590 -1.9030 -0.4270 h1 1 X6D 0.064450
60 HAQ1 3.1680 -2.0130 1.3540 h1 1 X6D 0.064450
61 HAQ2 1.5820 -2.6750 0.9850 h1 1 X6D 0.064450
62 HAU1 1.3880 -2.4700 -1.9570 h1 1 X6D 0.040700
63 HAU2 2.5760 -3.6850 -2.3690 h1 1 X6D 0.040700
64 HAE -0.7030 -3.4000 -1.5840 ha 1 X6D 0.123000
65 HAF 2.7390 -5.5080 -0.1760 ha 1 X6D 0.123000
66 HAC -2.1630 -5.1690 -0.6920 ha 1 X6D 0.128500
67 HAD 1.2910 -7.2870 0.7170 ha 1 X6D 0.128500
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 1 38 1
4 1 39 1
5 2 3 1
6 2 40 1
7 2 41 1
8 3 4 1
9 4 5 1
10 4 42 1
11 4 43 1
12 5 6 1
13 5 44 1
14 5 45 1
15 6 7 1
16 7 8 1
17 7 46 1
18 7 47 1
19 8 9 ar
20 8 11 ar
21 9 10 ar
22 9 48 1
23 10 13 ar
24 10 50 1
25 11 12 ar
26 11 49 1
27 12 13 ar
28 12 51 1
29 13 14 1
30 14 15 1
31 14 16 2
32 15 18 1
33 15 52 1
34 16 17 1
35 17 18 ar
36 17 23 ar
37 18 19 ar
38 19 20 ar
39 20 21 ar
40 20 53 1
41 21 22 1
42 21 23 ar
43 23 24 1
44 24 25 1
45 24 27 1
46 25 26 1
47 25 54 1
48 25 55 1
49 26 29 1
50 26 58 1
51 26 59 1
52 27 28 1
53 27 56 1
54 27 57 1
55 28 29 1
56 28 60 1
57 28 61 1
58 29 30 1
59 30 31 1
60 30 62 1
61 30 63 1
62 31 32 ar
63 31 37 ar
64 32 33 ar
65 32 64 1
66 33 34 ar
67 33 66 1
68 34 35 1
69 34 36 ar
70 36 37 ar
71 36 67 1
72 37 65 1
@<TRIPOS>SUBSTRUCTURE
1 X6D 1 TEMP 0 **** **** 0 ROOT