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X24.mol2
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@<TRIPOS>MOLECULE
X24
75 78 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 9.5750 1.1620 -0.2580 c3 1 X24 -0.108433
2 C2 8.4170 1.3290 -1.2360 c3 1 X24 0.225000
3 C3 7.8330 2.7360 -1.1820 c3 1 X24 -0.108433
4 C4 8.8900 1.0180 -2.6500 c3 1 X24 -0.108433
5 O5 7.3890 0.3290 -1.0090 os 1 X24 -0.482100
6 C6 6.7410 0.2120 0.1510 c 1 X24 0.648100
7 O7 6.8810 0.9390 1.1150 o 1 X24 -0.551000
8 N8 5.8840 -0.8270 0.1040 ns 1 X24 -0.503900
9 C9 5.1450 -1.2780 1.2620 c3 1 X24 0.117000
10 C10 3.8960 -2.0550 0.8670 c6 1 X24 -0.077700
11 C11 3.2350 -2.6350 2.1150 c6 1 X24 -0.069900
12 C12 1.9630 -3.4040 1.7810 c6 1 X24 -0.070900
13 C13 0.9650 -2.5430 1.0100 c6 1 X24 -0.082700
14 C14 -0.2860 -3.3560 0.6930 c3 1 X24 0.101000
15 N15 -1.3650 -2.5270 0.1950 ns 1 X24 -0.502900
16 C16 -2.6370 -2.6270 0.5980 c 1 X24 0.610700
17 O17 -3.0580 -3.4620 1.3840 o 1 X24 -0.588100
18 C18 -3.5500 -1.5760 0.0360 ca 1 X24 -0.100600
19 C19 -3.2680 -0.2610 0.2700 ca 1 X24 -0.136000
20 C20 -4.1810 0.7440 -0.1430 cp 1 X24 0.425500
21 N21 -5.2940 0.4480 -0.7630 nb 1 X24 -0.659000
22 C22 -5.5890 -0.8430 -1.0280 ca 1 X24 0.274000
23 C23 -6.7900 -1.1190 -1.7210 ca 1 X24 -0.084000
24 C24 -7.1360 -2.4070 -2.0220 ca 1 X24 -0.100000
25 C25 -6.2970 -3.4750 -1.6460 ca 1 X24 -0.106000
26 C26 -5.1300 -3.2400 -0.9700 ca 1 X24 -0.083000
27 C27 -4.7490 -1.9190 -0.6420 ca 1 X24 -0.052000
28 C28 -3.9180 2.1680 0.1510 cp 1 X24 -0.155500
29 C29 -4.9770 3.0740 0.2300 ca 1 X24 -0.082500
30 C30 -4.7520 4.4070 0.5290 ca 1 X24 -0.109000
31 C31 -3.4610 4.8840 0.7470 ca 1 X24 -0.072300
32 C32 -3.1890 6.3380 1.0410 c3 1 X24 0.195100
33 N33 -4.3200 6.9990 1.6650 n8 1 X24 -0.998200
34 C34 -2.4050 3.9820 0.6590 ca 1 X24 -0.109000
35 C35 -2.6250 2.6460 0.3660 ca 1 X24 -0.082500
36 C36 1.6250 -1.9670 -0.2430 c6 1 X24 -0.070900
37 C37 2.9020 -1.2000 0.0850 c6 1 X24 -0.069900
38 H11C 9.3090 1.4440 0.7570 hc 1 X24 0.049256
39 H12C 9.9360 0.1320 -0.2530 hc 1 X24 0.049256
40 H13C 10.4030 1.7970 -0.5760 hc 1 X24 0.049256
41 H31C 8.5960 3.4510 -1.4920 hc 1 X24 0.049256
42 H32C 6.9900 2.8370 -1.8680 hc 1 X24 0.049256
43 H33C 7.5050 3.0090 -0.1810 hc 1 X24 0.049256
44 H41C 9.2930 0.0060 -2.7190 hc 1 X24 0.049256
45 H42C 8.0780 1.1160 -3.3720 hc 1 X24 0.049256
46 H43C 9.6790 1.7120 -2.9390 hc 1 X24 0.049256
47 H8 5.9340 -1.4490 -0.6880 hn 1 X24 0.319500
48 H91C 5.7760 -1.9060 1.9030 h1 1 X24 0.052200
49 H92C 4.8560 -0.4090 1.8550 h1 1 X24 0.052200
50 H10 4.2010 -2.8990 0.2320 hc 1 X24 0.045700
51 H111 3.9370 -3.2900 2.6380 hc 1 X24 0.045950
52 H112 2.9970 -1.8210 2.8110 hc 1 X24 0.045950
53 H371 2.6490 -0.3140 0.6790 hc 1 X24 0.045950
54 H372 3.3560 -0.8340 -0.8380 hc 1 X24 0.045950
55 H121 2.2190 -4.2880 1.1850 hc 1 X24 0.040700
56 H122 1.5010 -3.7730 2.7000 hc 1 X24 0.040700
57 H13 0.6650 -1.7080 1.6570 hc 1 X24 0.057700
58 H141 -0.0500 -4.1390 -0.0360 h1 1 X24 0.057700
59 H142 -0.6420 -3.8540 1.5940 h1 1 X24 0.057700
60 H361 1.8520 -2.7850 -0.9360 hc 1 X24 0.040700
61 H362 0.9400 -1.2980 -0.7740 hc 1 X24 0.040700
62 H15 -1.1590 -1.8730 -0.5430 hn 1 X24 0.317500
63 H19 -2.3740 0.0110 0.8160 ha 1 X24 0.128000
64 H23 -7.4210 -0.2860 -2.0050 ha 1 X24 0.132000
65 H24 -8.0550 -2.6120 -2.5540 ha 1 X24 0.117000
66 H25 -6.5800 -4.4900 -1.8940 ha 1 X24 0.117000
67 H26 -4.5000 -4.0720 -0.6880 ha 1 X24 0.130000
68 H29 -5.9880 2.7250 0.0680 ha 1 X24 0.120500
69 H35 -1.7720 1.9830 0.2950 ha 1 X24 0.120500
70 H30 -5.5890 5.0880 0.6040 ha 1 X24 0.122500
71 H321 -2.2570 6.4040 1.6190 h1 1 X24 0.036200
72 H322 -2.9850 6.8450 0.0930 h1 1 X24 0.036200
73 H34 -1.3900 4.3250 0.8260 ha 1 X24 0.122500
74 H331 -4.4190 6.6720 2.6190 hn 1 X24 0.397500
75 H332 -4.1330 7.9910 1.7270 hn 1 X24 0.397500
@<TRIPOS>BOND
1 1 2 1
2 1 38 1
3 1 39 1
4 1 40 1
5 2 3 1
6 2 4 1
7 2 5 1
8 3 41 1
9 3 42 1
10 3 43 1
11 4 44 1
12 4 45 1
13 4 46 1
14 5 6 1
15 6 7 2
16 6 8 1
17 8 9 1
18 8 47 1
19 9 10 1
20 9 48 1
21 9 49 1
22 10 11 1
23 10 37 1
24 10 50 1
25 11 12 1
26 11 51 1
27 11 52 1
28 12 13 1
29 12 55 1
30 12 56 1
31 13 14 1
32 13 36 1
33 13 57 1
34 14 15 1
35 14 58 1
36 14 59 1
37 15 16 1
38 15 62 1
39 16 17 2
40 16 18 1
41 18 19 ar
42 18 27 ar
43 19 20 ar
44 19 63 1
45 20 21 ar
46 20 28 1
47 21 22 ar
48 22 23 ar
49 22 27 ar
50 23 24 ar
51 23 64 1
52 24 25 ar
53 24 65 1
54 25 26 ar
55 25 66 1
56 26 27 ar
57 26 67 1
58 28 29 ar
59 28 35 ar
60 29 30 ar
61 29 68 1
62 30 31 ar
63 30 70 1
64 31 32 1
65 31 34 ar
66 32 33 1
67 32 71 1
68 32 72 1
69 33 74 1
70 33 75 1
71 34 35 ar
72 34 73 1
73 35 69 1
74 36 37 1
75 36 60 1
76 36 61 1
77 37 53 1
78 37 54 1
@<TRIPOS>SUBSTRUCTURE
1 X24 1 TEMP 0 **** **** 0 ROOT