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cdk2_ic50.mol2
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# Mol2 written by MVD (www.molegro.com)
@<TRIPOS>MOLECULE
51236875
34 37 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 1.9430 3.9130 -0.5980 C.2 1 LIG1 0.0000
2 C2 2.2440 3.7300 0.7620 C.2 1 LIG1 0.0000
3 C3 3.2190 4.5390 1.3720 C.2 1 LIG1 0.0000
4 C4 2.6410 4.9130 -1.2930 C.2 1 LIG1 0.0000
5 C5 3.5600 6.3560 -2.6480 C.2 1 LIG1 0.0000
6 N1 4.1200 6.5020 -1.4340 N.2 1 LIG1 0.0000
7 N2 3.5680 5.6430 -0.6400 N.pl3 1 LIG1 0.0000
8 N3 3.8530 5.4780 0.6250 N.2 1 LIG1 0.0000
9 C6 2.5950 5.3490 -2.6170 C.2 1 LIG1 0.0000
10 C7 1.7770 4.8980 -3.6820 C.2 1 LIG1 0.0000
11 C8 1.8880 5.4150 -4.9890 C.2 1 LIG1 0.0000
12 C9 1.0430 4.9000 -5.9800 C.2 1 LIG1 0.0000
13 C10 0.0260 3.4490 -4.4180 C.2 1 LIG1 0.0000
14 N4 0.8470 3.9360 -3.4530 N.2 1 LIG1 0.0000
15 N5 0.1430 3.9380 -5.6730 N.2 1 LIG1 0.0000
16 N6 -0.9030 2.4890 -4.1910 N.pl3 1 LIG1 0.0000
17 C11 -1.1700 1.9100 -2.9940 C.2 1 LIG1 0.0000
18 C12 -1.6890 2.0220 -0.6090 C.2 1 LIG1 0.0000
19 C13 -1.3960 2.6640 -1.8240 C.2 1 LIG1 0.0000
20 C14 -1.2730 0.5070 -2.9370 C.2 1 LIG1 0.0000
21 C15 -1.7740 0.6200 -0.5540 C.2 1 LIG1 0.0000
22 C16 -1.5680 -0.1400 -1.7240 C.2 1 LIG1 0.0000
23 F1 -2.0460 0.0430 0.5850 F 1 LIG1 0.0000
24 F2 -1.6480 -1.4430 -1.7020 F 1 LIG1 0.0000
25 H1 1.2450 3.3300 -1.0560 H 1 LIG1 0.0000
26 H2 1.7580 3.0140 1.3030 H 1 LIG1 0.0000
27 H3 3.4500 4.4200 2.3590 H 1 LIG1 0.0000
28 H4 3.8100 6.9130 -3.4650 H 1 LIG1 0.0000
29 H5 2.5650 6.1410 -5.2260 H 1 LIG1 0.0000
30 H6 1.1050 5.2510 -6.9370 H 1 LIG1 0.0000
31 H7 -1.3930 2.1650 -4.9620 H 1 LIG1 0.0000
32 H8 -1.8430 2.5790 0.2330 H 1 LIG1 0.0000
33 H9 -1.3460 3.6830 -1.8530 H 1 LIG1 0.0000
34 H10 -1.1270 -0.0460 -3.7830 H 1 LIG1 0.0000
@<TRIPOS>BOND
1 1 2 2
2 1 4 1
3 1 25 1
4 2 3 1
5 2 26 1
6 3 8 2
7 3 27 1
8 4 7 1
9 4 9 2
10 5 6 2
11 5 9 1
12 5 28 1
13 6 7 1
14 7 8 1
15 9 10 1
16 10 11 2
17 10 14 1
18 11 12 1
19 11 29 1
20 12 15 2
21 12 30 1
22 13 14 2
23 13 15 1
24 13 16 1
25 16 17 1
26 16 31 1
27 17 19 2
28 17 20 1
29 18 19 1
30 18 21 2
31 18 32 1
32 19 33 1
33 20 22 2
34 20 34 1
35 21 22 1
36 21 23 1
37 22 24 1
@<TRIPOS>SUBSTRUCTURE
1 LIG1 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
1028264
65 69 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 1.3970 0.8360 -1.4930 N.pl3 1 LIG2 0.0000
2 C1 2.1420 1.1550 -0.4080 C.2 1 LIG2 0.0000
3 N2 3.4710 0.9130 -0.3150 N.2 1 LIG2 0.0000
4 C2 4.2570 1.2210 0.7510 C.2 1 LIG2 0.0000
5 C3 3.6070 1.8460 1.8480 C.2 1 LIG2 0.0000
6 C4 2.2290 2.1000 1.7490 C.2 1 LIG2 0.0000
7 N3 1.5380 1.7550 0.6390 N.2 1 LIG2 0.0000
8 F1 4.1900 2.2150 2.9540 F 1 LIG2 0.0000
9 C5 5.6510 0.8820 0.6410 C.2 1 LIG2 0.0000
10 C6 6.1260 0.2710 -0.5550 C.2 1 LIG2 0.0000
11 C7 7.4750 -0.0870 -0.7380 C.2 1 LIG2 0.0000
12 C8 8.3730 0.1730 0.3050 C.2 1 LIG2 0.0000
13 C9 7.9570 0.7670 1.4880 C.2 1 LIG2 0.0000
14 C10 6.6070 1.1230 1.6650 C.2 1 LIG2 0.0000
15 F2 7.8700 -0.6440 -1.8490 F 1 LIG2 0.0000
16 N4 9.6860 -0.0690 0.3810 N.2 1 LIG2 0.0000
17 C11 10.0790 0.3680 1.5910 C.2 1 LIG2 0.0000
18 N5 9.0370 0.8870 2.2900 N.pl3 1 LIG2 0.0000
19 C12 11.4850 0.2460 1.9970 C.3 1 LIG2 0.0000
20 C13 9.0820 1.4490 3.6120 C.3 1 LIG2 0.0000
21 C14 8.6960 2.9390 3.6220 C.3 1 LIG2 0.0000
22 C15 8.2230 0.6520 4.6100 C.3 1 LIG2 0.0000
23 C16 1.8420 0.2190 -2.6170 C.2 1 LIG2 0.0000
24 N6 3.1280 -0.1920 -2.7690 N.2 1 LIG2 0.0000
25 C17 3.5990 -0.8100 -3.8790 C.2 1 LIG2 0.0000
26 C18 2.7340 -1.0290 -4.9700 C.2 1 LIG2 0.0000
27 C19 1.3890 -0.6360 -4.8410 C.2 1 LIG2 0.0000
28 C20 0.9370 -0.0120 -3.6670 C.2 1 LIG2 0.0000
29 C21 5.0070 -1.2370 -3.9180 C.3 1 LIG2 0.0000
30 C22 5.3080 -2.1910 -5.0900 C.3 1 LIG2 0.0000
31 N7 4.6600 -1.7060 -6.2700 N.am 1 LIG2 0.0000
32 C23 3.2250 -1.6650 -6.2110 C.3 1 LIG2 0.0000
33 C24 5.3490 -1.2750 -7.3720 C.2 1 LIG2 0.0000
34 C25 6.8170 -1.2330 -7.4370 C.3 1 LIG2 0.0000
35 O1 4.7250 -0.8840 -8.3850 O.2 1 LIG2 0.0000
36 N8 7.3370 -0.2880 -6.4360 N.3 1 LIG2 0.0000
37 C26 8.8030 -0.2420 -6.4880 C.3 1 LIG2 0.0000
38 H1 0.4580 1.0750 -1.4610 H 1 LIG2 0.0000
39 H2 1.7360 2.5510 2.5210 H 1 LIG2 0.0000
40 H3 5.4800 0.0780 -1.3220 H 1 LIG2 0.0000
41 H4 6.3420 1.5530 2.5420 H 1 LIG2 0.0000
42 H5 11.6630 0.6350 2.9960 H 1 LIG2 0.0000
43 H6 11.7690 -0.8060 1.9750 H 1 LIG2 0.0000
44 H7 12.1070 0.7960 1.2910 H 1 LIG2 0.0000
45 H8 10.0970 1.4070 4.0000 H 1 LIG2 0.0000
46 H9 8.8880 3.3550 4.6120 H 1 LIG2 0.0000
47 H10 9.3010 3.4760 2.8900 H 1 LIG2 0.0000
48 H11 7.6430 3.0730 3.3840 H 1 LIG2 0.0000
49 H12 8.4020 1.0250 5.6190 H 1 LIG2 0.0000
50 H13 7.1640 0.7520 4.3830 H 1 LIG2 0.0000
51 H14 8.5010 -0.4020 4.5680 H 1 LIG2 0.0000
52 H15 0.7360 -0.7960 -5.6090 H 1 LIG2 0.0000
53 H16 -0.0390 0.2770 -3.5840 H 1 LIG2 0.0000
54 H17 5.2490 -1.7520 -2.9880 H 1 LIG2 0.0000
55 H18 5.6390 -0.3520 -4.0020 H 1 LIG2 0.0000
56 H19 6.3890 -2.2820 -5.1930 H 1 LIG2 0.0000
57 H20 4.9120 -3.1810 -4.8550 H 1 LIG2 0.0000
58 H21 2.8450 -2.6880 -6.2450 H 1 LIG2 0.0000
59 H22 2.8100 -1.1240 -7.0650 H 1 LIG2 0.0000
60 H23 7.2140 -2.2330 -7.2570 H 1 LIG2 0.0000
61 H24 7.1270 -0.9070 -8.4310 H 1 LIG2 0.0000
62 H25 6.9950 0.6400 -6.6970 H 1 LIG2 0.0000
63 H26 9.1630 0.4780 -5.7530 H 1 LIG2 0.0000
64 H27 9.2140 -1.2250 -6.2530 H 1 LIG2 0.0000
65 H28 9.1340 0.0650 -7.4800 H 1 LIG2 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 23 1
3 1 38 1
4 2 3 2
5 2 7 1
6 3 4 1
7 4 5 2
8 4 9 1
9 5 6 1
10 5 8 1
11 6 7 2
12 6 39 1
13 9 10 2
14 9 14 1
15 10 11 1
16 10 40 1
17 11 12 2
18 11 15 1
19 12 13 1
20 12 16 1
21 13 14 2
22 13 18 1
23 14 41 1
24 16 17 2
25 17 18 1
26 17 19 1
27 18 20 1
28 19 42 1
29 19 43 1
30 19 44 1
31 20 21 1
32 20 22 1
33 20 45 1
34 21 46 1
35 21 47 1
36 21 48 1
37 22 49 1
38 22 50 1
39 22 51 1
40 23 24 2
41 23 28 1
42 24 25 1
43 25 26 2
44 25 29 1
45 26 27 1
46 26 32 1
47 27 28 2
48 27 52 1
49 28 53 1
50 29 30 1
51 29 54 1
52 29 55 1
53 30 31 1
54 30 56 1
55 30 57 1
56 31 32 1
57 31 33 1
58 32 58 1
59 32 59 1
60 33 34 1
61 33 35 2
62 34 36 1
63 34 60 1
64 34 61 1
65 36 37 1
66 36 62 1
67 37 63 1
68 37 64 1
69 37 65 1
@<TRIPOS>SUBSTRUCTURE
1 LIG2 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
11305
41 43 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 0.7690 2.0630 1.1460 C.2 1 LIG3 0.0000
2 C2 0.6250 2.9900 0.1000 C.2 1 LIG3 0.0000
3 C3 -0.6520 3.2320 -0.4350 C.2 1 LIG3 0.0000
4 C4 -1.7710 2.5460 0.0680 C.2 1 LIG3 0.0000
5 C5 -1.6390 1.6060 1.1100 C.2 1 LIG3 0.0000
6 C6 -0.3510 1.3780 1.6470 C.2 1 LIG3 0.0000
7 S1 2.0060 3.8450 -0.5160 S.3 1 LIG3 0.0000
8 C7 2.1940 5.2240 0.6260 C.3 1 LIG3 0.0000
9 O1 1.6520 4.5520 -1.8960 O.2 1 LIG3 0.0000
10 N1 3.3740 2.9660 -0.2660 N.2 1 LIG3 0.0000
11 N2 -2.7960 1.0010 1.5060 N.pl3 1 LIG3 0.0000
12 C8 -3.0020 0.0400 2.4400 C.2 1 LIG3 0.0000
13 N3 -4.2800 -0.3560 2.6400 N.2 1 LIG3 0.0000
14 C9 -4.6070 -1.3070 3.5460 C.2 1 LIG3 0.0000
15 C10 -3.6110 -1.9250 4.3180 C.2 1 LIG3 0.0000
16 C11 -2.2780 -1.5180 4.1000 C.2 1 LIG3 0.0000
17 N4 -2.0320 -0.5530 3.1760 N.2 1 LIG3 0.0000
18 Br1 -4.0900 -3.2300 5.5620 Br 1 LIG3 0.0000
19 N5 -1.2610 -2.0740 4.8150 N.pl3 1 LIG3 0.0000
20 C12 0.0580 -1.7780 4.6920 C.2 1 LIG3 0.0000
21 C13 2.1720 -1.2370 5.7870 C.2 1 LIG3 0.0000
22 C14 0.7990 -1.5300 5.8630 C.2 1 LIG3 0.0000
23 C15 0.7160 -1.7600 3.4430 C.2 1 LIG3 0.0000
24 C16 2.0880 -1.4650 3.3670 C.2 1 LIG3 0.0000
25 C17 2.8160 -1.2010 4.5390 C.2 1 LIG3 0.0000
26 H1 1.6910 1.8870 1.5460 H 1 LIG3 0.0000
27 H2 -0.7680 3.9080 -1.1910 H 1 LIG3 0.0000
28 H3 -2.6900 2.7360 -0.3350 H 1 LIG3 0.0000
29 H4 -0.2090 0.7230 2.4100 H 1 LIG3 0.0000
30 H5 3.0500 5.8270 0.3240 H 1 LIG3 0.0000
31 H6 1.2930 5.8380 0.6070 H 1 LIG3 0.0000
32 H7 2.3550 4.8450 1.6350 H 1 LIG3 0.0000
33 H8 4.0700 3.0080 -0.8890 H 1 LIG3 0.0000
34 H9 -3.5980 1.2990 1.0500 H 1 LIG3 0.0000
35 H10 -5.5880 -1.5680 3.6600 H 1 LIG3 0.0000
36 H11 -1.5020 -2.7130 5.5030 H 1 LIG3 0.0000
37 H12 2.7010 -1.0500 6.6400 H 1 LIG3 0.0000
38 H13 0.3400 -1.5570 6.7740 H 1 LIG3 0.0000
39 H14 0.1970 -1.9580 2.5870 H 1 LIG3 0.0000
40 H15 2.5550 -1.4430 2.4600 H 1 LIG3 0.0000
41 H16 3.8120 -0.9880 4.4840 H 1 LIG3 0.0000
@<TRIPOS>BOND
1 1 2 2
2 1 6 1
3 1 26 1
4 2 3 1
5 2 7 1
6 3 4 2
7 3 27 1
8 4 5 1
9 4 28 1
10 5 6 2
11 5 11 1
12 6 29 1
13 7 8 1
14 7 9 2
15 7 10 2
16 8 30 1
17 8 31 1
18 8 32 1
19 10 33 1
20 11 12 1
21 11 34 1
22 12 13 2
23 12 17 1
24 13 14 1
25 14 15 2
26 14 35 1
27 15 16 1
28 15 18 1
29 16 17 2
30 16 19 1
31 19 20 1
32 19 36 1
33 20 22 2
34 20 23 1
35 21 22 1
36 21 25 2
37 21 37 1
38 22 38 1
39 23 24 2
40 23 39 1
41 24 25 1
42 24 40 1
43 25 41 1
@<TRIPOS>SUBSTRUCTURE
1 LIG3 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
169561
54 57 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -2.5260 4.6510 0.8730 C.2 1 LIG4 0.0000
2 C2 -3.8950 4.4360 0.6140 C.2 1 LIG4 0.0000
3 C3 -4.6240 3.4790 1.3540 C.2 1 LIG4 0.0000
4 C4 -3.9940 2.7220 2.3630 C.2 1 LIG4 0.0000
5 C5 -1.9120 3.8910 1.8830 C.2 1 LIG4 0.0000
6 C6 -0.6070 3.8780 2.3610 C.2 1 LIG4 0.0000
7 C7 -2.6310 2.9470 2.6100 C.2 1 LIG4 0.0000
8 N1 -1.8090 2.3800 3.5010 N.pl3 1 LIG4 0.0000
9 C8 -0.5780 2.9220 3.3880 C.2 1 LIG4 0.0000
10 N2 0.3640 4.6310 1.8880 N.2 1 LIG4 0.0000
11 C9 0.5870 2.5570 4.2230 C.3 1 LIG4 0.0000
12 C10 0.4200 1.2700 4.9290 C.2 1 LIG4 0.0000
13 N3 0.4620 1.4030 6.2650 N.am 1 LIG4 0.0000
14 C11 0.6630 2.6830 6.5740 C.2 1 LIG4 0.0000
15 C12 0.9860 4.8120 5.4570 C.2 1 LIG4 0.0000
16 C13 0.7500 3.4270 5.3980 C.2 1 LIG4 0.0000
17 C14 0.7940 3.2830 7.8350 C.2 1 LIG4 0.0000
18 C15 1.0230 4.6720 7.8960 C.2 1 LIG4 0.0000
19 C16 1.1170 5.4390 6.7130 C.2 1 LIG4 0.0000
20 O1 0.2530 0.1710 4.3570 O.2 1 LIG4 0.0000
21 S1 1.3940 7.1530 6.7860 S.o2 1 LIG4 0.0000
22 O2 1.3790 7.6060 8.3100 O.2 1 LIG4 0.0000
23 O3 2.6400 7.4060 5.8300 O.2 1 LIG4 0.0000
24 N4 0.0640 7.8790 6.0360 N.pl3 1 LIG4 0.0000
25 C17 0.1830 8.3170 4.6900 C.3 1 LIG4 0.0000
26 C18 -1.1360 8.1010 6.7670 C.3 1 LIG4 0.0000
27 C19 -2.3150 7.3030 6.1820 C.3 1 LIG4 0.0000
28 N5 -2.0830 5.8450 6.2650 N.3 1 LIG4 1.0000
29 C20 -2.3350 5.3430 7.6300 C.3 1 LIG4 0.0000
30 C21 -2.9730 5.1420 5.3260 C.3 1 LIG4 0.0000
31 O4 1.4650 4.6030 2.2730 O.2 1 LIG4 0.0000
32 H1 -1.9970 5.3420 0.3400 H 1 LIG4 0.0000
33 H2 -4.3630 4.9770 -0.1140 H 1 LIG4 0.0000
34 H3 -5.6140 3.3330 1.1560 H 1 LIG4 0.0000
35 H4 -4.5160 2.0300 2.9010 H 1 LIG4 0.0000
36 H5 -2.0600 1.6890 4.1330 H 1 LIG4 0.0000
37 H6 1.5000 2.5260 3.6270 H 1 LIG4 0.0000
38 H7 0.3720 0.6770 6.9010 H 1 LIG4 0.0000
39 H8 1.0580 5.3600 4.6020 H 1 LIG4 0.0000
40 H9 0.7280 2.7280 8.6890 H 1 LIG4 0.0000
41 H10 1.1180 5.1270 8.8040 H 1 LIG4 0.0000
42 H11 -0.7220 8.8280 4.3620 H 1 LIG4 0.0000
43 H12 1.0240 9.0060 4.6090 H 1 LIG4 0.0000
44 H13 0.3610 7.4590 4.0420 H 1 LIG4 0.0000
45 H14 -0.9940 7.8180 7.8090 H 1 LIG4 0.0000
46 H15 -1.3770 9.1640 6.7340 H 1 LIG4 0.0000
47 H16 -3.2280 7.5680 6.7190 H 1 LIG4 0.0000
48 H17 -2.4400 7.5960 5.1390 H 1 LIG4 0.0000
49 H18 -2.1580 4.2670 7.6620 H 1 LIG4 0.0000
50 H19 -1.6620 5.8220 8.3400 H 1 LIG4 0.0000
51 H20 -3.3660 5.5420 7.9260 H 1 LIG4 0.0000
52 H21 -2.8050 4.0670 5.3960 H 1 LIG4 0.0000
53 H22 -4.0180 5.3570 5.5540 H 1 LIG4 0.0000
54 H23 -2.7560 5.4630 4.3060 H 1 LIG4 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 5 2
3 1 32 1
4 2 3 2
5 2 33 1
6 3 4 1
7 3 34 1
8 4 7 2
9 4 35 1
10 5 6 1
11 5 7 1
12 6 9 2
13 6 10 1
14 7 8 1
15 8 9 1
16 8 36 1
17 9 11 1
18 10 31 2
19 11 12 1
20 11 16 1
21 11 37 1
22 12 13 1
23 12 20 2
24 13 14 1
25 13 38 1
26 14 16 1
27 14 17 2
28 15 16 2
29 15 19 1
30 15 39 1
31 17 18 1
32 17 40 1
33 18 19 2
34 18 41 1
35 19 21 1
36 21 22 2
37 21 23 2
38 21 24 1
39 24 25 1
40 24 26 1
41 25 42 1
42 25 43 1
43 25 44 1
44 26 27 1
45 26 45 1
46 26 46 1
47 27 28 1
48 27 47 1
49 27 48 1
50 28 29 1
51 28 30 1
52 29 49 1
53 29 50 1
54 29 51 1
55 30 52 1
56 30 53 1
57 30 54 1
@<TRIPOS>SUBSTRUCTURE
1 LIG4 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
51292373
49 51 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -2.8780 2.3340 0.6240 C.2 1 LIG5 0.0000
2 C2 -3.0360 0.9540 0.6160 C.2 1 LIG5 0.0000
3 C3 -0.9420 1.3860 0.4640 C.2 1 LIG5 0.0000
4 O1 -1.5560 2.5900 0.5270 O.3 1 LIG5 0.0000
5 N1 -1.8300 0.3800 0.5160 N.2 1 LIG5 0.0000
6 C4 -3.9520 3.3480 0.7170 C.3 1 LIG5 0.0000
7 C5 -4.7390 3.1780 2.0330 C.3 1 LIG5 0.0000
8 C6 -3.3520 4.7700 0.6910 C.3 1 LIG5 0.0000
9 C7 -4.9230 3.2120 -0.4740 C.3 1 LIG5 0.0000
10 C8 0.5040 1.2130 0.3470 C.3 1 LIG5 0.0000
11 S1 1.3140 1.9510 1.7780 S.3 1 LIG5 0.0000
12 C9 2.9920 1.6830 1.4450 C.2 1 LIG5 0.0000
13 C10 5.1760 1.1560 0.6530 C.2 1 LIG5 0.0000
14 C11 4.0060 2.0620 2.3110 C.2 1 LIG5 0.0000
15 S2 3.5820 0.9210 0.0080 S.3 1 LIG5 0.0000
16 N2 5.2250 1.7580 1.8510 N.2 1 LIG5 0.0000
17 N3 6.3170 0.7800 0.0400 N.am 1 LIG5 0.0000
18 C12 6.3960 0.1730 -1.1660 C.2 1 LIG5 0.0000
19 O2 5.3850 -0.1020 -1.8510 O.2 1 LIG5 0.0000
20 C13 7.7220 -0.1790 -1.7010 C.3 1 LIG5 0.0000
21 C14 8.6000 1.0740 -1.8880 C.3 1 LIG5 0.0000
22 C15 8.4470 -1.1790 -0.7790 C.3 1 LIG5 0.0000
23 C16 9.8360 -1.5000 -1.3510 C.3 1 LIG5 0.0000
24 C17 9.9820 0.6660 -2.4170 C.3 1 LIG5 0.0000
25 N4 10.6300 -0.2690 -1.4840 N.3 1 LIG5 0.0000
26 H1 -3.9250 0.4570 0.6750 H 1 LIG5 0.0000
27 H2 -5.5090 3.9470 2.1020 H 1 LIG5 0.0000
28 H3 -5.2190 2.1990 2.0650 H 1 LIG5 0.0000
29 H4 -4.0670 3.2750 2.8880 H 1 LIG5 0.0000
30 H5 -4.1520 5.5090 0.7530 H 1 LIG5 0.0000
31 H6 -2.6770 4.9100 1.5370 H 1 LIG5 0.0000
32 H7 -2.7990 4.9290 -0.2360 H 1 LIG5 0.0000
33 H8 -5.6890 3.9860 -0.4140 H 1 LIG5 0.0000
34 H9 -4.3830 3.3250 -1.4150 H 1 LIG5 0.0000
35 H10 -5.4110 2.2360 -0.4570 H 1 LIG5 0.0000
36 H11 0.7450 0.1500 0.3000 H 1 LIG5 0.0000
37 H12 0.8500 1.7030 -0.5630 H 1 LIG5 0.0000
38 H13 3.8400 2.5250 3.2050 H 1 LIG5 0.0000
39 H14 7.1500 0.9610 0.5020 H 1 LIG5 0.0000
40 H15 7.5890 -0.6500 -2.6770 H 1 LIG5 0.0000
41 H16 8.7260 1.5920 -0.9350 H 1 LIG5 0.0000
42 H17 8.1300 1.7520 -2.6030 H 1 LIG5 0.0000
43 H18 7.8690 -2.1020 -0.7070 H 1 LIG5 0.0000
44 H19 8.5670 -0.7530 0.2190 H 1 LIG5 0.0000
45 H20 10.3500 -2.1820 -0.6740 H 1 LIG5 0.0000
46 H21 9.7300 -1.9820 -2.3240 H 1 LIG5 0.0000
47 H22 9.8770 0.1990 -3.3980 H 1 LIG5 0.0000
48 H23 10.6030 1.5560 -2.5150 H 1 LIG5 0.0000
49 H24 11.5250 -0.5350 -1.9000 H 1 LIG5 0.0000
@<TRIPOS>BOND
1 1 2 2
2 1 4 1
3 1 6 1
4 2 5 1
5 2 26 1
6 3 4 1
7 3 5 2
8 3 10 1
9 6 7 1
10 6 8 1
11 6 9 1
12 7 27 1
13 7 28 1
14 7 29 1
15 8 30 1
16 8 31 1
17 8 32 1
18 9 33 1
19 9 34 1
20 9 35 1
21 10 11 1
22 10 36 1
23 10 37 1
24 11 12 1
25 12 14 2
26 12 15 1
27 13 15 1
28 13 16 2
29 13 17 1
30 14 16 1
31 14 38 1
32 17 18 1
33 17 39 1
34 18 19 2
35 18 20 1
36 20 21 1
37 20 22 1
38 20 40 1
39 21 24 1
40 21 41 1
41 21 42 1
42 22 23 1
43 22 43 1
44 22 44 1
45 23 25 1
46 23 45 1
47 23 46 1
48 24 25 1
49 24 47 1
50 24 48 1
51 25 49 1
@<TRIPOS>SUBSTRUCTURE
1 LIG5 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
906820
69 73 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 7.9650 1.5560 0.3200 C.2 1 LIG6 0.0000
2 C2 7.1140 0.9850 -0.6650 C.2 1 LIG6 0.0000
3 N1 7.7220 0.2150 -1.6100 N.2 1 LIG6 0.0000
4 C3 9.0530 -0.0350 -1.6770 C.2 1 LIG6 0.0000
5 N2 9.8480 0.5150 -0.7360 N.2 1 LIG6 0.0000
6 C4 9.3430 1.2920 0.2470 C.2 1 LIG6 0.0000
7 N3 9.6370 -0.8070 -2.6220 N.pl3 1 LIG6 0.0000
8 C5 3.5830 0.5090 -1.8890 C.2 1 LIG6 0.0000
9 N4 2.7000 -0.0550 -2.7380 N.pl3 1 LIG6 0.0000
10 C6 1.4770 0.3750 -2.3480 C.2 1 LIG6 0.0000
11 N5 1.5580 1.1960 -1.2850 N.2 1 LIG6 0.0000
12 C7 2.8620 1.2870 -0.9940 C.2 1 LIG6 0.0000
13 C8 3.5020 2.0130 0.0190 C.2 1 LIG6 0.0000
14 C9 4.9040 1.9240 0.1240 C.2 1 LIG6 0.0000
15 C10 5.6830 1.1250 -0.7600 C.2 1 LIG6 0.0000
16 C11 4.9840 0.4270 -1.7860 C.2 1 LIG6 0.0000
17 C12 2.9560 -0.9360 -3.8410 C.3 1 LIG6 0.0000
18 C13 3.7920 -0.2480 -4.9340 C.3 1 LIG6 0.0000
19 C14 3.6060 -2.2540 -3.3880 C.3 1 LIG6 0.0000
20 C15 0.2040 0.0130 -2.9740 C.3 1 LIG6 0.0000
21 F1 2.8190 2.7510 0.8490 F 1 LIG6 0.0000
22 F2 7.5730 2.3040 1.3120 F 1 LIG6 0.0000
23 N6 7.6680 -1.3810 -3.8340 N.2 1 LIG6 0.0000
24 C16 9.0100 -1.4540 -3.6330 C.2 1 LIG6 0.0000
25 C17 9.7800 -2.2400 -4.5070 C.2 1 LIG6 0.0000
26 C18 9.1440 -2.9340 -5.5490 C.2 1 LIG6 0.0000
27 C19 7.7510 -2.8390 -5.7240 C.2 1 LIG6 0.0000
28 C20 7.0260 -2.0310 -4.8330 C.2 1 LIG6 0.0000
29 C21 7.0500 -3.5630 -6.7980 C.3 1 LIG6 0.0000
30 C22 6.5250 -5.6050 -5.5510 C.3 1 LIG6 0.0000
31 C23 5.3800 -6.4510 -4.9750 C.3 1 LIG6 0.0000
32 N7 4.4880 -6.9090 -6.0610 N.3 1 LIG6 0.0000
33 C24 3.9560 -5.7340 -6.7820 C.3 1 LIG6 0.0000
34 C25 5.1070 -4.8940 -7.3540 C.3 1 LIG6 0.0000
35 N8 5.9770 -4.4280 -6.2580 N.3 1 LIG6 0.0000
36 C26 3.3630 -7.7060 -5.5280 C.3 1 LIG6 0.0000
37 C27 3.8260 -9.0710 -5.0000 C.3 1 LIG6 0.0000
38 H1 9.9770 1.6850 0.9440 H 1 LIG6 0.0000
39 H2 10.5980 -0.9090 -2.5610 H 1 LIG6 0.0000
40 H3 5.3400 2.4680 0.8630 H 1 LIG6 0.0000
41 H4 5.4900 -0.1540 -2.4530 H 1 LIG6 0.0000
42 H5 2.0130 -1.2120 -4.3140 H 1 LIG6 0.0000
43 H6 3.8910 -0.9160 -5.7890 H 1 LIG6 0.0000
44 H7 3.2900 0.6650 -5.2550 H 1 LIG6 0.0000
45 H8 4.7850 0.0020 -4.5630 H 1 LIG6 0.0000
46 H9 3.6710 -2.9390 -4.2340 H 1 LIG6 0.0000
47 H10 4.6060 -2.0800 -2.9980 H 1 LIG6 0.0000
48 H11 2.9940 -2.7100 -2.6090 H 1 LIG6 0.0000
49 H12 -0.6200 0.4910 -2.4440 H 1 LIG6 0.0000
50 H13 0.2020 0.3460 -4.0110 H 1 LIG6 0.0000
51 H14 0.0740 -1.0690 -2.9370 H 1 LIG6 0.0000
52 H15 10.7900 -2.3150 -4.3850 H 1 LIG6 0.0000
53 H16 9.6990 -3.5100 -6.1820 H 1 LIG6 0.0000
54 H17 6.0150 -1.9420 -4.9290 H 1 LIG6 0.0000
55 H18 6.6060 -2.8180 -7.4600 H 1 LIG6 0.0000
56 H19 7.7480 -4.1650 -7.3830 H 1 LIG6 0.0000
57 H20 7.1140 -6.2170 -6.2370 H 1 LIG6 0.0000
58 H21 7.1620 -5.2860 -4.7260 H 1 LIG6 0.0000
59 H22 4.8210 -5.8520 -4.2530 H 1 LIG6 0.0000
60 H23 5.8170 -7.3090 -4.4660 H 1 LIG6 0.0000
61 H24 3.3250 -6.0640 -7.6080 H 1 LIG6 0.0000
62 H25 3.3610 -5.1130 -6.1080 H 1 LIG6 0.0000
63 H26 5.6790 -5.4990 -8.0610 H 1 LIG6 0.0000
64 H27 4.6840 -4.0360 -7.8790 H 1 LIG6 0.0000
65 H28 2.8580 -7.1620 -4.7270 H 1 LIG6 0.0000
66 H29 2.6450 -7.8910 -6.3290 H 1 LIG6 0.0000
67 H30 2.9520 -9.6780 -4.7640 H 1 LIG6 0.0000
68 H31 4.4190 -9.5780 -5.7620 H 1 LIG6 0.0000
69 H32 4.4220 -8.9460 -4.0970 H 1 LIG6 0.0000
@<TRIPOS>BOND
1 1 2 2
2 1 6 1
3 1 22 1
4 2 3 1
5 2 15 1
6 3 4 2
7 4 5 1
8 4 7 1
9 5 6 2
10 6 38 1
11 7 24 1
12 7 39 1
13 8 9 1
14 8 12 1
15 8 16 2
16 9 10 1
17 9 17 1
18 10 11 2
19 10 20 1
20 11 12 1
21 12 13 2
22 13 14 1
23 13 21 1
24 14 15 2
25 14 40 1
26 15 16 1
27 16 41 1
28 17 18 1
29 17 19 1
30 17 42 1
31 18 43 1
32 18 44 1
33 18 45 1
34 19 46 1
35 19 47 1
36 19 48 1
37 20 49 1
38 20 50 1
39 20 51 1
40 23 24 2
41 23 28 1
42 24 25 1
43 25 26 2
44 25 52 1
45 26 27 1
46 26 53 1
47 27 28 2
48 27 29 1
49 28 54 1
50 29 35 1
51 29 55 1
52 29 56 1
53 30 31 1
54 30 35 1
55 30 57 1
56 30 58 1
57 31 32 1
58 31 59 1
59 31 60 1
60 32 33 1
61 32 36 1
62 33 34 1
63 33 61 1
64 33 62 1
65 34 35 1
66 34 63 1
67 34 64 1
68 36 37 1
69 36 65 1
70 36 66 1
71 37 67 1
72 37 68 1
73 37 69 1
@<TRIPOS>SUBSTRUCTURE
1 LIG6 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
907201
94 99 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 -2.5470 0.4600 0.4920 N.2 1 LIG7 0.0000
2 C1 -2.5470 -0.8880 0.6000 C.2 1 LIG7 0.0000
3 C2 -1.3410 -1.5570 0.8780 C.2 1 LIG7 0.0000
4 C3 -0.1930 -0.7820 1.1320 C.2 1 LIG7 0.0000
5 C4 -0.2470 0.6210 1.0570 C.2 1 LIG7 0.0000
6 C5 -1.4540 1.2420 0.6900 C.2 1 LIG7 0.0000
7 C6 -3.8160 -1.6100 0.4340 C.3 1 LIG7 0.0000
8 C7 -3.7020 -3.1220 0.6970 C.3 1 LIG7 0.0000
9 N2 -2.4260 -3.6440 0.1600 N.3 1 LIG7 0.0000
10 C8 -1.2970 -3.0300 0.9030 C.3 1 LIG7 0.0000
11 N3 -1.5200 2.5940 0.5900 N.pl3 1 LIG7 0.0000
12 C9 -2.5590 3.2830 0.0590 C.2 1 LIG7 0.0000
13 N4 -3.5280 2.6840 -0.6710 N.2 1 LIG7 0.0000
14 C10 -4.5960 3.3140 -1.2260 C.2 1 LIG7 0.0000
15 C11 -4.6950 4.7100 -1.0000 C.2 1 LIG7 0.0000
16 C12 -3.6700 5.3370 -0.2700 C.2 1 LIG7 0.0000
17 N5 -2.6350 4.6210 0.2290 N.2 1 LIG7 0.0000
18 F1 -5.6350 5.4710 -1.4880 F 1 LIG7 0.0000
19 C13 -5.4940 2.5000 -1.9930 C.2 1 LIG7 0.0000
20 C14 -6.8170 2.8970 -2.3140 C.2 1 LIG7 0.0000
21 C15 -7.6760 2.0660 -3.0540 C.2 1 LIG7 0.0000
22 C16 -7.1830 0.8350 -3.5070 C.2 1 LIG7 0.0000
23 C17 -5.8830 0.4060 -3.2560 C.2 1 LIG7 0.0000
24 C18 -5.0540 1.2320 -2.4660 C.2 1 LIG7 0.0000
25 F2 -8.8990 2.4370 -3.3110 F 1 LIG7 0.0000
26 N6 -7.8180 -0.0950 -4.2160 N.2 1 LIG7 0.0000
27 C19 -6.9290 -1.0780 -4.4240 C.2 1 LIG7 0.0000
28 N7 -5.7090 -0.7940 -3.8780 N.pl3 1 LIG7 0.0000
29 C20 -7.3920 -2.2480 -5.1810 C.3 1 LIG7 0.0000
30 C21 -4.5070 -1.6090 -4.0210 C.3 1 LIG7 0.0000
31 C22 -2.3440 -5.1180 0.2560 C.3 1 LIG7 0.0000
32 C23 -3.0800 -5.8190 -0.9010 C.3 1 LIG7 0.0000
33 N8 -4.5480 -5.7430 -0.7930 N.3 1 LIG7 0.0000
34 C24 -5.2050 -6.4010 -1.9300 C.3 1 LIG7 0.0000
35 C25 -4.6580 -2.9620 -3.2860 C.3 1 LIG7 0.0000
36 C26 -4.1770 -1.8290 -5.5190 C.3 1 LIG7 0.0000
37 C27 -3.1980 -0.9970 -3.4690 C.3 1 LIG7 0.0000
38 C28 -5.0710 -6.4660 0.3750 C.3 1 LIG7 0.0000
39 C29 -6.5510 -6.7050 0.0610 C.3 1 LIG7 0.0000
40 O1 -7.1170 -4.0400 -1.1780 O.3 1 LIG7 0.0000
41 C30 -6.6520 -6.6030 -1.4690 C.3 1 LIG7 0.0000
42 O2 -8.9610 -5.5850 -1.5240 O.2 1 LIG7 0.0000
43 P1 -7.6000 -5.3120 -1.9100 P.3 1 LIG7 0.0000
44 O3 -7.5480 -5.0400 -3.4320 O.3 1 LIG7 0.0000
45 C31 -7.9700 -6.0850 -4.3030 C.3 1 LIG7 0.0000
46 C32 -8.0090 -5.5660 -5.7430 C.3 1 LIG7 0.0000
47 C33 -7.9490 -2.8930 -1.3070 C.3 1 LIG7 0.0000
48 C34 -7.2870 -1.6990 -0.6150 C.3 1 LIG7 0.0000
49 O4 -7.1870 -7.8120 -1.9970 O.3 1 LIG7 0.0000
50 H1 0.6890 -1.2400 1.3620 H 1 LIG7 0.0000
51 H2 0.5890 1.1770 1.2400 H 1 LIG7 0.0000
52 H3 -4.5520 -1.1950 1.1220 H 1 LIG7 0.0000
53 H4 -4.1710 -1.4520 -0.5800 H 1 LIG7 0.0000
54 H5 -4.5540 -3.6010 0.2180 H 1 LIG7 0.0000
55 H6 -3.7560 -3.3090 1.7710 H 1 LIG7 0.0000
56 H7 -0.3670 -3.3590 0.4360 H 1 LIG7 0.0000
57 H8 -1.3030 -3.3660 1.9430 H 1 LIG7 0.0000
58 H9 -0.7730 3.1090 0.9320 H 1 LIG7 0.0000
59 H10 -3.6970 6.3460 -0.1160 H 1 LIG7 0.0000
60 H11 -7.1930 3.7820 -1.9760 H 1 LIG7 0.0000
61 H12 -4.1120 0.9310 -2.2420 H 1 LIG7 0.0000
62 H13 -6.6640 -3.0460 -5.2190 H 1 LIG7 0.0000
63 H14 -8.2950 -2.6350 -4.7090 H 1 LIG7 0.0000
64 H15 -7.6320 -1.9400 -6.1990 H 1 LIG7 0.0000
65 H16 -1.2980 -5.4200 0.1830 H 1 LIG7 0.0000
66 H17 -2.7260 -5.4630 1.2170 H 1 LIG7 0.0000
67 H18 -2.7680 -5.3520 -1.8370 H 1 LIG7 0.0000
68 H19 -2.7710 -6.8660 -0.9210 H 1 LIG7 0.0000
69 H20 -4.7460 -7.3720 -2.1280 H 1 LIG7 0.0000
70 H21 -5.1540 -5.7810 -2.8250 H 1 LIG7 0.0000
71 H22 -3.7540 -3.5590 -3.4170 H 1 LIG7 0.0000
72 H23 -4.8090 -2.7900 -2.2220 H 1 LIG7 0.0000
73 H24 -5.5000 -3.5340 -3.6580 H 1 LIG7 0.0000
74 H25 -3.2580 -2.4080 -5.6190 H 1 LIG7 0.0000
75 H26 -4.9600 -2.3620 -6.0440 H 1 LIG7 0.0000
76 H27 -4.0350 -0.8610 -6.0020 H 1 LIG7 0.0000
77 H28 -2.3510 -1.6360 -3.7220 H 1 LIG7 0.0000
78 H29 -3.0260 -0.0140 -3.9080 H 1 LIG7 0.0000
79 H30 -3.2330 -0.9220 -2.3860 H 1 LIG7 0.0000
80 H31 -4.5660 -7.4260 0.4920 H 1 LIG7 0.0000
81 H32 -4.9630 -5.8740 1.2840 H 1 LIG7 0.0000
82 H33 -6.8560 -7.6910 0.4140 H 1 LIG7 0.0000
83 H34 -7.1610 -5.9380 0.5390 H 1 LIG7 0.0000
84 H35 -7.2680 -6.9170 -4.2490 H 1 LIG7 0.0000
85 H36 -8.9650 -6.4260 -4.0160 H 1 LIG7 0.0000
86 H37 -8.3240 -6.3690 -6.4090 H 1 LIG7 0.0000
87 H38 -8.7160 -4.7400 -5.8160 H 1 LIG7 0.0000
88 H39 -7.0160 -5.2240 -6.0350 H 1 LIG7 0.0000
89 H40 -8.0980 -2.6630 -2.3610 H 1 LIG7 0.0000
90 H41 -8.9150 -3.0890 -0.8420 H 1 LIG7 0.0000
91 H42 -7.9400 -0.8290 -0.6860 H 1 LIG7 0.0000
92 H43 -7.1080 -1.9350 0.4340 H 1 LIG7 0.0000
93 H44 -6.3410 -1.4770 -1.1030 H 1 LIG7 0.0000
94 H45 -8.1260 -7.9600 -1.7540 H 1 LIG7 0.0000
@<TRIPOS>BOND
1 1 2 2
2 1 6 1
3 2 3 1
4 2 7 1
5 3 4 2
6 3 10 1
7 4 5 1
8 4 50 1
9 5 6 2
10 5 51 1
11 6 11 1
12 7 8 1
13 7 52 1
14 7 53 1
15 8 9 1
16 8 54 1
17 8 55 1
18 9 10 1
19 9 31 1
20 10 56 1
21 10 57 1
22 11 12 1
23 11 58 1
24 12 13 2
25 12 17 1
26 13 14 1
27 14 15 2
28 14 19 1
29 15 16 1
30 15 18 1
31 16 17 2
32 16 59 1
33 19 20 2
34 19 24 1
35 20 21 1
36 20 60 1
37 21 22 2
38 21 25 1
39 22 23 1
40 22 26 1
41 23 24 2
42 23 28 1
43 24 61 1
44 26 27 2
45 27 28 1
46 27 29 1
47 28 30 1
48 29 62 1
49 29 63 1
50 29 64 1
51 30 35 1
52 30 36 1
53 30 37 1
54 31 32 1
55 31 65 1
56 31 66 1
57 32 33 1
58 32 67 1
59 32 68 1
60 33 34 1
61 33 38 1
62 34 41 1
63 34 69 1
64 34 70 1
65 35 71 1
66 35 72 1
67 35 73 1
68 36 74 1
69 36 75 1
70 36 76 1
71 37 77 1
72 37 78 1
73 37 79 1
74 38 39 1
75 38 80 1
76 38 81 1
77 39 41 1
78 39 82 1
79 39 83 1
80 40 43 1
81 40 47 1
82 41 43 1
83 41 49 1
84 42 43 2
85 43 44 1
86 44 45 1
87 45 46 1
88 45 84 1
89 45 85 1
90 46 86 1
91 46 87 1
92 46 88 1
93 47 48 1
94 47 89 1
95 47 90 1
96 48 91 1
97 48 92 1
98 48 93 1
99 49 94 1
@<TRIPOS>SUBSTRUCTURE
1 LIG7 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
907135
74 79 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N1 -1.8790 1.6090 0.6960 N.2 1 LIG8 0.0000
2 C1 -1.9750 0.3600 1.2150 C.2 1 LIG8 0.0000
3 C2 -0.9990 -0.6010 0.8880 C.2 1 LIG8 0.0000
4 C3 0.0690 -0.2120 0.0590 C.2 1 LIG8 0.0000
5 C4 0.1370 1.0940 -0.4510 C.2 1 LIG8 0.0000
6 C5 -0.8720 2.0160 -0.1210 C.2 1 LIG8 0.0000
7 C6 -3.0980 0.0400 2.1080 C.3 1 LIG8 0.0000
8 C7 -2.8890 -1.2780 2.8760 C.3 1 LIG8 0.0000
9 N2 -2.4140 -2.3310 1.9560 N.3 1 LIG8 0.0000
10 C8 -1.0800 -1.9790 1.4110 C.3 1 LIG8 0.0000
11 N3 -0.7920 3.2720 -0.6260 N.pl3 1 LIG8 0.0000
12 C9 -1.6690 4.2810 -0.4160 C.2 1 LIG8 0.0000
13 N4 -2.7870 4.1610 0.3380 N.2 1 LIG8 0.0000
14 C10 -3.6890 5.1540 0.5740 C.2 1 LIG8 0.0000
15 C11 -3.4120 6.4080 -0.0330 C.2 1 LIG8 0.0000
16 C12 -2.2520 6.5290 -0.8160 C.2 1 LIG8 0.0000
17 N5 -1.4190 5.4770 -0.9880 N.2 1 LIG8 0.0000
18 F1 -4.1550 7.4750 0.0680 F 1 LIG8 0.0000
19 C13 -4.8140 4.8180 1.4080 C.2 1 LIG8 0.0000
20 C14 -4.9410 3.4880 1.8950 C.2 1 LIG8 0.0000
21 C15 -6.0110 3.0890 2.7140 C.2 1 LIG8 0.0000
22 C16 -6.9750 4.0470 3.0510 C.2 1 LIG8 0.0000
23 C17 -6.9100 5.3660 2.6100 C.2 1 LIG8 0.0000
24 C18 -5.8250 5.7420 1.7870 C.2 1 LIG8 0.0000
25 F2 -6.0950 1.8610 3.1420 F 1 LIG8 0.0000
26 N6 -8.0590 3.8920 3.8060 N.2 1 LIG8 0.0000
27 C19 -8.6650 5.0880 3.8420 C.2 1 LIG8 0.0000
28 N7 -7.9870 6.0280 3.1170 N.pl3 1 LIG8 0.0000
29 C20 -9.9060 5.1870 4.6230 C.3 1 LIG8 0.0000
30 C21 -8.3840 7.4230 2.9620 C.3 1 LIG8 0.0000
31 C22 -2.3800 -3.6290 2.6650 C.3 1 LIG8 0.0000
32 C23 -2.1000 -4.8120 1.7220 C.3 1 LIG8 0.0000
33 O1 -2.1830 -6.0250 2.4680 O.3 1 LIG8 0.0000
34 C24 -2.0010 -7.2240 1.7180 C.3 1 LIG8 0.0000
35 C25 -9.7570 7.5240 2.2560 C.3 1 LIG8 0.0000
36 C26 -8.3960 8.1410 4.3330 C.3 1 LIG8 0.0000
37 C27 -7.4630 8.3110 2.0940 C.3 1 LIG8 0.0000
38 C28 -3.1220 -4.8570 0.5710 C.3 1 LIG8 0.0000
39 N8 -2.9120 -6.0560 -0.2550 N.3 1 LIG8 0.0000
40 C29 -3.0230 -7.2670 0.5730 C.3 1 LIG8 0.0000
41 H1 0.7970 -0.8850 -0.1830 H 1 LIG8 0.0000
42 H2 0.9110 1.3670 -1.0570 H 1 LIG8 0.0000
43 H3 -3.2160 0.8440 2.8350 H 1 LIG8 0.0000
44 H4 -4.0090 -0.0290 1.5120 H 1 LIG8 0.0000
45 H5 -3.8410 -1.5700 3.3210 H 1 LIG8 0.0000
46 H6 -2.1600 -1.1240 3.6740 H 1 LIG8 0.0000
47 H7 -0.8600 -2.6650 0.5920 H 1 LIG8 0.0000
48 H8 -0.3170 -2.1000 2.1820 H 1 LIG8 0.0000
49 H9 -0.0310 3.4720 -1.1910 H 1 LIG8 0.0000
50 H10 -2.0290 7.4180 -1.2660 H 1 LIG8 0.0000
51 H11 -4.2430 2.7830 1.6530 H 1 LIG8 0.0000
52 H12 -5.7680 6.6930 1.4660 H 1 LIG8 0.0000
53 H13 -10.3440 6.1760 4.6160 H 1 LIG8 0.0000
54 H14 -10.6340 4.4850 4.2160 H 1 LIG8 0.0000
55 H15 -9.6930 4.9120 5.6560 H 1 LIG8 0.0000
56 H16 -1.6170 -3.6080 3.4450 H 1 LIG8 0.0000
57 H17 -3.3480 -3.8040 3.1370 H 1 LIG8 0.0000
58 H18 -1.0940 -4.7230 1.3110 H 1 LIG8 0.0000
59 H19 -0.9910 -7.2510 1.3080 H 1 LIG8 0.0000
60 H20 -2.1460 -8.0850 2.3700 H 1 LIG8 0.0000
61 H21 -10.0500 8.5700 2.1600 H 1 LIG8 0.0000
62 H22 -9.6810 7.0890 1.2580 H 1 LIG8 0.0000
63 H23 -10.5400 7.0020 2.7940 H 1 LIG8 0.0000
64 H24 -8.7160 9.1760 4.2090 H 1 LIG8 0.0000
65 H25 -9.0620 7.6650 5.0450 H 1 LIG8 0.0000
66 H26 -7.3880 8.1330 4.7520 H 1 LIG8 0.0000
67 H27 -7.8590 9.3260 2.0520 H 1 LIG8 0.0000
68 H28 -6.4640 8.3610 2.5290 H 1 LIG8 0.0000
69 H29 -7.4170 7.9280 1.0740 H 1 LIG8 0.0000
70 H30 -4.1330 -4.8670 0.9790 H 1 LIG8 0.0000
71 H31 -3.0020 -3.9720 -0.0550 H 1 LIG8 0.0000
72 H32 -1.9500 -6.0170 -0.5970 H 1 LIG8 0.0000
73 H33 -4.0300 -7.3380 0.9870 H 1 LIG8 0.0000
74 H34 -2.8330 -8.1440 -0.0460 H 1 LIG8 0.0000
@<TRIPOS>BOND
1 1 2 2
2 1 6 1
3 2 3 1