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X5S.mol2
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@<TRIPOS>MOLECULE
X5S
88 92 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 O21 -9.2610 -0.5040 2.5050 oh 1 X5S -0.699000
2 C21 -10.1610 0.1050 1.6220 c6 1 X5S 0.159300
3 C31 -11.3350 -0.8390 1.4050 c6 1 X5S 0.182300
4 O31 -12.0070 -1.0000 2.6270 oh 1 X5S -0.641000
5 C41 -12.2480 -0.2800 0.3200 c6 1 X5S 0.094300
6 O41 -13.2490 -1.2410 0.0770 oh 1 X5S -0.721000
7 C51 -11.4390 0.0070 -0.9400 c6 1 X5S 0.113600
8 O51 -10.3890 0.9150 -0.6630 os 1 X5S -0.414000
9 C11 -9.4870 0.3950 0.2730 c6 1 X5S 0.248300
10 S42 -8.1650 1.6050 0.5210 ss 1 X5S -0.359000
11 C42 -6.8150 0.8580 -0.4400 c6 1 X5S 0.027300
12 C32 -5.7790 1.9250 -0.7640 c6 1 X5S 0.199300
13 O32 -6.3770 2.9150 -1.5520 oh 1 X5S -0.637000
14 C22 -4.6030 1.2620 -1.4790 c6 1 X5S 0.111300
15 O22 -3.6150 2.2420 -1.6520 oh 1 X5S -0.724000
16 C52 -6.1530 -0.2620 0.3530 c6 1 X5S 0.143600
17 O52 -5.0890 -0.8400 -0.3760 os 1 X5S -0.414000
18 C12 -4.0750 0.0910 -0.6430 c6 1 X5S 0.257300
19 S43 -2.7520 -0.7470 -1.5500 ss 1 X5S -0.360000
20 C43 -1.4590 -0.8600 -0.2760 c6 1 X5S 0.029300
21 C33 -0.4250 -1.8880 -0.7080 c6 1 X5S 0.199300
22 O33 -1.0410 -3.1410 -0.8070 oh 1 X5S -0.637000
23 C23 0.7170 -1.8920 0.3090 c6 1 X5S 0.111300
24 O23 1.7060 -2.7570 -0.1800 oh 1 X5S -0.723000
25 C53 -0.7800 0.4920 -0.0890 c6 1 X5S 0.142600
26 O53 0.2490 0.4140 0.8770 os 1 X5S -0.413000
27 C13 1.2630 -0.4720 0.4860 c6 1 X5S 0.257300
28 S13 2.5420 -0.4710 1.7650 ss 1 X5S -0.358000
29 C44 3.8940 0.4110 0.9290 c6 1 X5S 0.028300
30 C34 4.8970 0.8740 1.9770 c6 1 X5S 0.199300
31 O34 4.2650 1.7640 2.8530 oh 1 X5S -0.636000
32 C24 6.0870 1.5180 1.2680 c6 1 X5S 0.112300
33 O24 7.0430 1.8210 2.2480 oh 1 X5S -0.724000
34 C54 4.5980 -0.5070 -0.0640 c6 1 X5S 0.143600
35 O54 5.6720 0.1610 -0.6950 os 1 X5S -0.413000
36 C14 6.6560 0.5490 0.2250 c6 1 X5S 0.254300
37 S45 8.0010 1.3560 -0.6730 ss 1 X5S -0.357000
38 C45 9.2760 0.0590 -0.6400 c6 1 X5S 0.025300
39 C55 9.9260 -0.0180 0.7370 c6 1 X5S 0.166600
40 O55 10.9310 -1.0030 0.7580 os 1 X5S -0.474000
41 C15 11.9910 -0.6990 -0.1200 c6 1 X5S 0.363300
42 O15 12.9310 -1.7040 -0.0420 oh 1 X5S -0.703000
43 C25 11.4750 -0.6370 -1.5580 c6 1 X5S 0.106300
44 O25 12.4840 -0.2310 -2.4480 oh 1 X5S -0.724000
45 C35 10.3440 0.3840 -1.6740 c6 1 X5S 0.197300
46 O35 9.7650 0.3760 -2.9500 oh 1 X5S -0.698000
47 HO21 -8.5370 0.1150 2.6580 ho 1 X5S 0.516000
48 H21 -10.5470 1.0550 2.0250 h1 1 X5S 0.063700
49 H31 -10.9330 -1.8020 1.0470 h1 1 X5S 0.052700
50 HO31 -12.7700 -1.5660 2.4710 ho 1 X5S 0.458000
51 H41 -12.6830 0.6620 0.6820 h1 1 X5S 0.057700
52 HO41 -13.9830 -0.8150 -0.3760 ho 1 X5S 0.513000
53 H51 -11.0470 -0.9330 -1.3550 h1 1 X5S 0.058700
54 H51A -12.0650 0.4740 -1.7020 h1 1 X5S 0.058700
55 H11 -9.0340 -0.5370 -0.0980 h2 1 X5S 0.060700
56 H42 -7.2330 0.4660 -1.3730 h1 1 X5S 0.099700
57 H32 -5.4020 2.3440 0.1840 h1 1 X5S 0.048700
58 HO32 -5.7190 3.5950 -1.7340 ho 1 X5S 0.462000
59 H22 -4.9630 0.8700 -2.4420 h1 1 X5S 0.068700
60 HO22 -2.9280 1.8820 -2.2250 ho 1 X5S 0.525000
61 H52 -5.7990 0.1330 1.3160 h1 1 X5S 0.064200
62 H52A -6.8620 -1.0650 0.5610 h1 1 X5S 0.064200
63 H12 -3.6510 0.4840 0.2930 h2 1 X5S 0.060700
64 H43 -1.9250 -1.1820 0.6600 h1 1 X5S 0.100700
65 H33 -0.0040 -1.5740 -1.6790 h1 1 X5S 0.048700
66 HO33 -0.3780 -3.7830 -1.0830 ho 1 X5S 0.463000
67 H23 0.3160 -2.2340 1.2750 h1 1 X5S 0.068700
68 HO23 2.3540 -2.9050 0.5180 ho 1 X5S 0.525000
69 H53 -0.3870 0.8390 -1.0540 h1 1 X5S 0.063200
70 H53A -1.4890 1.2380 0.2700 h1 1 X5S 0.063200
71 H13 1.7200 -0.1460 -0.4610 h2 1 X5S 0.060700
72 H44 3.4760 1.2800 0.4110 h1 1 X5S 0.099700
73 H34 5.2700 -0.0170 2.5110 h1 1 X5S 0.047700
74 HO34 4.8970 2.0160 3.5340 ho 1 X5S 0.463000
75 H24 5.7320 2.4220 0.7500 h1 1 X5S 0.069700
76 HO24 7.7530 2.3240 1.8320 ho 1 X5S 0.525000
77 H54 4.9500 -1.4050 0.4620 h1 1 X5S 0.062700
78 H54A 3.9200 -0.8270 -0.8540 h1 1 X5S 0.062700
79 H14 7.0680 -0.3280 0.7480 h2 1 X5S 0.059700
80 H45 8.8030 -0.8950 -0.8910 h1 1 X5S 0.101700
81 H55 10.3300 0.9700 1.0000 h1 1 X5S 0.059700
82 H55A 9.1940 -0.2870 1.4990 h1 1 X5S 0.059700
83 H15 12.4190 0.2820 0.1540 h2 1 X5S 0.030700
84 HO15 13.5060 -1.5540 0.7160 ho 1 X5S 0.524000
85 H25 11.0770 -1.6280 -1.8220 h1 1 X5S 0.070700
86 HO25 13.1050 -0.9570 -2.5660 ho 1 X5S 0.526000
87 H35 10.7620 1.3760 -1.4340 h1 1 X5S 0.047700
88 HO35 10.4530 0.5770 -3.5930 ho 1 X5S 0.524000
@<TRIPOS>BOND
1 1 2 1
2 1 47 1
3 2 3 1
4 2 9 1
5 2 48 1
6 3 4 1
7 3 5 1
8 3 49 1
9 4 50 1
10 5 6 1
11 5 7 1
12 5 51 1
13 6 52 1
14 7 8 1
15 7 53 1
16 7 54 1
17 8 9 1
18 9 10 1
19 9 55 1
20 10 11 1
21 11 12 1
22 11 16 1
23 11 56 1
24 12 13 1
25 12 14 1
26 12 57 1
27 13 58 1
28 14 15 1
29 14 18 1
30 14 59 1
31 15 60 1
32 16 17 1
33 16 61 1
34 16 62 1
35 17 18 1
36 18 19 1
37 18 63 1
38 19 20 1
39 20 21 1
40 20 25 1
41 20 64 1
42 21 22 1
43 21 23 1
44 21 65 1
45 22 66 1
46 23 24 1
47 23 27 1
48 23 67 1
49 24 68 1
50 25 26 1
51 25 69 1
52 25 70 1
53 26 27 1
54 27 28 1
55 27 71 1
56 28 29 1
57 29 30 1
58 29 34 1
59 29 72 1
60 30 31 1
61 30 32 1
62 30 73 1
63 31 74 1
64 32 33 1
65 32 36 1
66 32 75 1
67 33 76 1
68 34 35 1
69 34 77 1
70 34 78 1
71 35 36 1
72 36 37 1
73 36 79 1
74 37 38 1
75 38 39 1
76 38 45 1
77 38 80 1
78 39 40 1
79 39 81 1
80 39 82 1
81 40 41 1
82 41 42 1
83 41 43 1
84 41 83 1
85 42 84 1
86 43 44 1
87 43 45 1
88 43 85 1
89 44 86 1
90 45 46 1
91 45 87 1
92 46 88 1
@<TRIPOS>SUBSTRUCTURE
1 X5S 1 TEMP 0 **** **** 0 ROOT