@<TRIPOS>MOLECULE
merged
62 66
SMALL
NO_CHARGES

@<TRIPOS>ATOM
1 C10 42.1340 11.6810 16.1190 ca 1 L6 0.096200
2 C11 43.0990 10.8230 16.6550 ca 1 L6 -0.111900
3 C12 42.7730 9.5140 17.0060 ca 1 L6 -0.178600
4 C13 41.4770 9.0400 16.8080 ca 1 L6 -0.336400
5 C14 40.4940 9.8800 16.2660 ca 1 L6 0.431400
6 C16 38.8800 8.0710 15.6820 c3 1 L6 0.509200
7 C17 37.3500 7.8630 15.5710 c3 1 L6 -0.341700
8 C18 36.9750 6.4540 15.0730 c3 1 L6 0.107400
9 C2 40.5610 17.6340 12.7590 c 1 L6 0.930000
10 C23 37.1040 3.4730 13.2180 c3 1 L6 -0.237500
11 C24 36.7140 2.5270 12.1000 ca 1 L6 0.132800
12 C25 35.3710 2.1870 11.9060 ca 1 L6 -0.172100
13 C26 35.0070 1.3510 10.8510 ca 1 L6 -0.138400
14 C27 35.9840 0.8540 9.9890 ca 1 L6 -0.139300
15 C28 37.3260 1.1810 10.1830 ca 1 L6 -0.138400
16 C29 37.6910 2.0150 11.2400 ca 1 L6 -0.172100
17 C30 39.1750 6.2320 13.9220 c3 1 L6 0.107400
18 C31 39.5890 7.6410 14.3720 c3 1 L6 -0.341700
19 C32 40.8300 11.1970 15.9490 ca 1 L6 -0.282400
20 C34 43.3220 15.4160 15.6300 cc 1 L6 -0.113500
21 C35 44.0370 16.6600 16.0000 c 1 L6 0.808700
22 C4 40.9140 16.6420 13.8690 c3 1 L6 0.002400
23 C6 42.5070 15.0960 14.5540 cd 1 L6 0.239200
24 C9 42.4740 13.0430 15.7310 cc 1 L6 -0.061900
25 H38 40.1100 15.9100 13.9590 h1 1 L6 0.038000
26 H39 40.9710 17.1830 14.8150 h1 1 L6 0.038000
27 H40 44.1110 11.1700 16.8080 ha 1 L6 0.121800
28 H41 43.5250 8.8660 17.4310 ha 1 L6 0.139400
29 H42 41.2430 8.0190 17.0740 ha 1 L6 0.171100
30 H43 38.4430 10.1500 16.1370 hn 1 L6 0.386800
31 H44 39.2590 7.4690 16.5080 h1 1 L6 -0.008400
32 H45 36.8770 8.0460 16.5360 hc 1 L6 0.122400
33 H46 36.9350 8.6030 14.8870 hc 1 L6 0.122400
34 H47 37.2040 5.6980 15.8230 h1 1 L6 0.046700
35 H48 35.9000 6.3860 14.9020 h1 1 L6 0.046700
36 H49 38.1410 3.3050 13.5070 h1 1 L6 0.083600
37 H50 36.4980 3.3760 14.1190 h1 1 L6 0.083600
38 H51 34.6150 2.5650 12.5780 ha 1 L6 0.148900
39 H52 33.9700 1.0890 10.7030 ha 1 L6 0.135200
40 H53 35.7010 0.2170 9.1650 ha 1 L6 0.130300
41 H54 38.0780 0.7900 9.5140 ha 1 L6 0.135200
42 H55 38.7320 2.2600 11.3890 ha 1 L6 0.148900
43 H56 39.5250 5.4650 14.6130 h1 1 L6 0.046700
44 H57 39.6130 5.9830 12.9550 h1 1 L6 0.046700
45 H58 39.3500 8.3540 13.5830 hc 1 L6 0.122400
46 H59 40.6710 7.6850 14.4990 hc 1 L6 0.122400
47 H60 40.0960 11.8770 15.5520 ha 1 L6 0.152100
48 N15 39.1730 9.4610 16.0230 nh 1 L6 -0.922500
49 N19 37.7100 6.1240 13.8430 n3 1 L6 -0.394800
50 O1 41.3720 17.7860 11.8180 o 1 L6 -0.863200
51 O21 37.8360 5.3260 11.4040 o 1 L6 -0.576700
52 O22 35.5550 5.5860 12.5170 o 1 L6 -0.576700
53 O3 39.4800 18.2500 12.8840 o 1 L6 -0.863200
54 O36 44.7230 16.6700 17.0450 o 1 L6 -0.752100
55 O37 43.9380 17.6670 15.2620 o 1 L6 -0.752100
56 O5 42.1430 15.9800 13.5990 os 1 L6 -0.328100
57 S20 36.9760 5.2050 12.5890 s6 1 L6 1.121200
58 S33 43.4980 14.0500 16.7180 ss 1 L6 -0.147100
59 C7 42.1050 13.7640 14.6030 cd 1 L6 -0.007600
60 CL8 41.1940 13.1080 13.3220 cl 1 L6 -0.116800
61 BR1 41.0600 12.9700 13.2190 br 1 L14 -0.061000
62 C59 42.1050 13.7640 14.6030 cd 1 L14 -0.138200

@<TRIPOS>BOND
1 1 2 ar
2 1 19 ar
3 1 24 1
4 2 3 ar
5 2 27 1
6 3 4 ar
7 3 28 1
8 4 5 ar
9 4 29 1
10 5 19 ar
11 5 48 1
12 6 7 1
13 6 18 1
14 6 31 1
15 6 48 1
16 7 8 1
17 7 32 1
18 7 33 1
19 8 34 1
20 8 35 1
21 8 49 1
22 9 22 1
23 9 50 1
24 9 53 1
25 10 11 1
26 10 36 1
27 10 37 1
28 10 57 1
29 11 12 ar
30 11 16 ar
31 12 13 ar
32 12 38 1
33 13 14 ar
34 13 39 1
35 14 15 ar
36 14 40 1
37 15 16 ar
38 15 41 1
39 16 42 1
40 17 18 1
41 17 43 1
42 17 44 1
43 17 49 1
44 18 45 1
45 18 46 1
46 19 47 1
47 20 21 1
48 20 23 2
49 20 58 1
50 21 54 1
51 21 55 1
52 22 25 1
53 22 26 1
54 22 56 1
55 23 56 1
56 23 59 1
57 23 62 1
58 24 58 1
59 24 59 2
60 24 62 2
61 30 48 1
62 49 57 1
63 51 57 2
64 52 57 2
65 59 60 1
66 61 62 1