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24L.mol2
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@<TRIPOS>MOLECULE
24L
70 74 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 6.4210 -2.0310 -2.6090 c3 1 24L -0.184100
2 C2 4.9750 -2.4580 -2.5620 c 1 24L 0.614300
3 O3 4.5940 -3.3720 -3.2660 o 1 24L -0.530100
4 C4 4.0620 -1.7710 -1.6170 ce 1 24L -0.421400
5 C5 4.2540 -0.3800 -1.3010 c 1 24L 0.646300
6 C6 3.5170 0.1500 -0.0960 c5 1 24L -0.104500
7 C7 2.2200 -0.5380 0.1380 c2 1 24L 0.181900
8 C8 1.9800 -1.8000 -0.2290 cf 1 24L -0.355000
9 C9 2.9670 -2.4360 -1.0650 cf 1 24L 0.315100
10 O10 1.3350 0.2930 0.7000 os 1 24L -0.179200
11 C11 1.8080 1.5750 0.5330 ca 1 24L 0.186100
12 C12 3.0590 1.5780 -0.0540 ca 1 24L -0.300300
13 C13 3.6800 2.7930 -0.2920 ca 1 24L 0.278100
14 C14 3.0150 3.9680 0.0830 ca 1 24L -0.285000
15 C15 1.7670 3.9190 0.6970 ca 1 24L 0.250100
16 C16 1.1130 2.6920 0.9310 ca 1 24L -0.230600
17 C17 4.4520 -0.1410 1.1170 c3 1 24L -0.072100
18 O18 5.0400 0.3640 -1.8830 o 1 24L -0.580100
19 O19 2.7840 -3.7050 -1.3470 oh 1 24L -0.476100
20 O20 4.8810 2.8900 -0.8620 oh 1 24L -0.544100
21 O21 1.0810 5.0060 1.0660 os 1 24L -0.313100
22 C22 1.6460 6.2870 0.8480 c3 1 24L 0.146900
23 C23 -0.2010 2.5890 1.6370 c 1 24L 0.641700
24 O24 -0.3630 3.0090 2.7720 o 1 24L -0.593100
25 N25 -1.1490 1.9590 0.9280 ns 1 24L -0.495900
26 C26 -2.4340 1.5470 1.4580 c3 1 24L 0.150300
27 C27 -2.8120 0.2040 0.8910 ca 1 24L -0.118300
28 C28 -2.1230 -0.9800 1.2860 ca 1 24L -0.027000
29 C29 -2.4620 -2.2040 0.6530 ca 1 24L -0.035000
30 C30 -3.4820 -2.2260 -0.3290 ca 1 24L -0.108000
31 C31 -4.1520 -1.0890 -0.6880 ca 1 24L -0.042300
32 C32 -3.7920 0.1290 -0.0610 ca 1 24L -0.073000
33 C33 -1.7730 -3.3850 1.0160 ca 1 24L -0.105000
34 C34 -0.7960 -3.3610 1.9740 ca 1 24L -0.132000
35 C35 -0.4690 -2.1500 2.6160 ca 1 24L -0.131000
36 C36 -1.1140 -0.9910 2.2780 ca 1 24L -0.085000
37 C37 -5.2600 -1.1010 -1.7010 c3 1 24L -0.049100
38 C38 -6.6420 -0.9520 -1.0590 c3 1 24L -0.049400
39 C39 -7.7530 -0.9410 -2.0950 c3 1 24L -0.207400
40 C40 -9.1810 -0.7610 -1.5510 c 1 24L 0.718000
41 O41 -10.0970 -0.8100 -2.3990 o 1 24L -0.739000
42 O42 -9.3190 -0.5720 -0.3260 o 1 24L -0.739000
43 H1 7.0260 -2.8830 -2.9160 hc 1 24L 0.058700
44 H1A 6.5620 -1.2400 -3.3460 hc 1 24L 0.058700
45 H1B 6.7870 -1.6590 -1.6540 hc 1 24L 0.058700
46 H14 3.4960 4.9130 -0.1280 ha 1 24L 0.139000
47 H17 5.3710 0.4340 1.0100 hc 1 24L 0.055700
48 H17A 3.9670 0.1630 2.0440 hc 1 24L 0.055700
49 H17B 4.7010 -1.2000 1.1820 hc 1 24L 0.055700
50 HO19 2.0200 -4.0660 -0.8790 ho 1 24L 0.487000
51 HO20 5.1230 2.0220 -1.2550 ho 1 24L 0.517000
52 H22 0.9220 7.0050 1.2220 h1 1 24L 0.046700
53 H22A 2.5850 6.4130 1.3920 h1 1 24L 0.046700
54 H22B 1.8200 6.4770 -0.2130 h1 1 24L 0.046700
55 HN25 -0.9570 1.7270 -0.0330 hn 1 24L 0.319500
56 H26 -2.3660 1.5190 2.5460 h1 1 24L 0.063200
57 H26A -3.2060 2.2800 1.2100 h1 1 24L 0.063200
58 H30 -3.7270 -3.1720 -0.8010 ha 1 24L 0.115000
59 H32 -4.3050 1.0370 -0.3600 ha 1 24L 0.123000
60 H33 -2.0340 -4.3150 0.5240 ha 1 24L 0.109000
61 H34 -0.2750 -4.2710 2.2440 ha 1 24L 0.101000
62 H35 0.3020 -2.1360 3.3740 ha 1 24L 0.105000
63 H36 -0.8440 -0.0750 2.7860 ha 1 24L 0.120000
64 H37 -5.1090 -0.2870 -2.4170 hc 1 24L 0.039700
65 H37A -5.2220 -2.0300 -2.2770 hc 1 24L 0.039700
66 H38 -6.7940 -1.7700 -0.3490 hc 1 24L 0.044200
67 H38A -6.6730 -0.0310 -0.4710 hc 1 24L 0.044200
68 H39 -7.5670 -0.1410 -2.8220 hc 1 24L 0.015700
69 H39A -7.7200 -1.8660 -2.6830 hc 1 24L 0.015700
70 H8 1.0430 -2.2990 -0.0060 ha 1 24L 0.232000
@<TRIPOS>BOND
1 1 2 1
2 1 43 1
3 1 44 1
4 1 45 1
5 2 3 2
6 2 4 1
7 4 5 1
8 4 9 2
9 5 6 1
10 5 18 2
11 6 7 1
12 6 12 1
13 6 17 1
14 7 8 2
15 7 10 1
16 8 9 1
17 8 70 1
18 9 19 1
19 10 11 1
20 11 12 ar
21 11 16 ar
22 12 13 ar
23 13 14 ar
24 13 20 1
25 14 15 ar
26 14 46 1
27 15 16 ar
28 15 21 1
29 16 23 1
30 17 47 1
31 17 48 1
32 17 49 1
33 19 50 1
34 20 51 1
35 21 22 1
36 22 52 1
37 22 53 1
38 22 54 1
39 23 24 2
40 23 25 1
41 25 26 1
42 25 55 1
43 26 27 1
44 26 56 1
45 26 57 1
46 27 28 ar
47 27 32 ar
48 28 29 ar
49 28 36 ar
50 29 30 ar
51 29 33 ar
52 30 31 ar
53 30 58 1
54 31 32 ar
55 31 37 1
56 32 59 1
57 33 34 ar
58 33 60 1
59 34 35 ar
60 34 61 1
61 35 36 ar
62 35 62 1
63 36 63 1
64 37 38 1
65 37 64 1
66 37 65 1
67 38 39 1
68 38 66 1
69 38 67 1
70 39 40 1
71 39 68 1
72 39 69 1
73 40 41 1
74 40 42 1
@<TRIPOS>SUBSTRUCTURE
1 24L 1 TEMP 0 **** **** 0 ROOT