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23X.mol2
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@<TRIPOS>MOLECULE
23X
83 85 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C27 5.9930 -0.8890 -0.0090 c 1 23X 0.607100
2 O27 6.4550 -0.1880 -0.8980 o 1 23X -0.615100
3 C28 6.8730 -1.4920 1.0590 c3 1 23X -0.177100
4 N27 4.6860 -1.1930 0.0940 ns 1 23X -0.487900
5 C22 3.6670 -0.6620 -0.7710 c3 1 23X 0.027700
6 C21 2.5810 -0.0040 0.0790 c 1 23X 0.595100
7 O22 2.5330 -0.1390 1.2890 o 1 23X -0.605100
8 C23 3.0770 -1.7250 -1.7260 c3 1 23X -0.065700
9 C25 2.2930 -2.7990 -0.9710 c3 1 23X -0.072400
10 C24 4.1730 -2.3130 -2.6060 c3 1 23X -0.086100
11 C26 1.5570 -3.7760 -1.8770 c3 1 23X -0.092100
12 N11 -3.1720 1.1970 -0.3660 n3 1 23X -0.785500
13 C12 -3.9590 1.7540 -1.4660 c3 1 23X 0.236800
14 C13 -5.0540 2.7450 -1.0660 c3 1 23X -0.094700
15 C14 -4.5160 3.8820 -0.2050 c3 1 23X -0.091100
16 C15 -5.7250 3.2550 -2.3430 c3 1 23X -0.067400
17 C17 -0.7100 1.1140 -0.7060 c3 1 23X 0.137300
18 C18 -6.9610 4.1110 -2.0980 c3 1 23X -0.088100
19 O18 -0.6980 1.3430 -2.0960 oh 1 23X -0.647000
20 C19 0.6210 1.4790 -0.0380 c3 1 23X 0.076700
21 N20 1.6800 0.6990 -0.6310 ns 1 23X -0.494900
22 C32 0.9580 2.9800 -0.0930 c3 1 23X -0.050100
23 C33 3.4590 3.2450 -0.1740 ca 1 23X -0.102500
24 C34 4.6890 3.4160 0.4450 ca 1 23X -0.103000
25 C35 4.7550 3.6190 1.8170 ca 1 23X -0.105000
26 C36 3.5830 3.6490 2.5620 ca 1 23X -0.103000
27 C37 2.3570 3.4660 1.9390 ca 1 23X -0.102500
28 C38 2.2790 3.2600 0.5650 ca 1 23X -0.087300
29 C1 0.6760 -3.9800 2.2960 cc 1 23X 0.389100
30 N1 -0.0130 -4.2270 1.2390 nd 1 23X -0.535100
31 S1 0.2820 -2.5350 3.1640 ss 1 23X 0.086800
32 C2 -0.9410 -3.2380 1.0290 ca 1 23X 0.130400
33 C3 -0.9450 -2.2170 1.9930 ca 1 23X -0.220000
34 C4 -1.8470 -1.1630 1.9400 ca 1 23X 0.032000
35 C5 -2.7230 -1.1400 0.8710 ca 1 23X -0.277500
36 C6 -2.7230 -2.1320 -0.1190 ca 1 23X -0.025000
37 C7 -1.8390 -3.1840 -0.0410 ca 1 23X -0.073000
38 S8 -3.8800 0.1960 0.7220 sy 1 23X 1.182600
39 O9 -5.0960 -0.3140 0.1050 o 1 23X -0.542000
40 O10 -3.9720 0.8250 2.0330 o 1 23X -0.542000
41 H28 7.6260 -2.1250 0.5910 hc 1 23X 0.060367
42 H28A 7.4000 -0.6960 1.5840 hc 1 23X 0.060367
43 H28B 6.3290 -2.0850 1.7910 hc 1 23X 0.060367
44 HN27 4.3820 -1.7070 0.9040 hn 1 23X 0.326500
45 H22 4.1380 0.1120 -1.3830 h1 1 23X 0.093700
46 H23 2.3730 -1.2010 -2.3830 hc 1 23X 0.048700
47 H25 2.9680 -3.3550 -0.3120 hc 1 23X 0.039200
48 H25A 1.5590 -2.3200 -0.3170 hc 1 23X 0.039200
49 H24 3.7490 -2.9490 -3.3830 hc 1 23X 0.040033
50 H24A 4.7480 -1.5290 -3.1000 hc 1 23X 0.040033
51 H24B 4.8670 -2.9220 -2.0260 hc 1 23X 0.040033
52 H26 0.8860 -3.2530 -2.5600 hc 1 23X 0.036700
53 H26A 2.2380 -4.3790 -2.4770 hc 1 23X 0.036700
54 H26B 0.9520 -4.4590 -1.2810 hc 1 23X 0.036700
55 H12 -3.2410 2.2490 -2.1210 h1 1 23X 0.061200
56 H12A -4.3900 0.9410 -2.0520 h1 1 23X 0.061200
57 H13 -5.8090 2.2010 -0.4870 hc 1 23X 0.066700
58 H14 -5.3110 4.5700 0.0810 hc 1 23X 0.036367
59 H14A -4.0680 3.5150 0.7200 hc 1 23X 0.036367
60 H14B -3.7580 4.4600 -0.7420 hc 1 23X 0.036367
61 H15 -4.9940 3.8240 -2.9290 hc 1 23X 0.038700
62 H15A -6.0080 2.3960 -2.9590 hc 1 23X 0.038700
63 H16 -1.9270 2.8550 -0.2380 h1 1 23X 0.060200
64 H16A -1.7430 1.7430 1.0750 h1 1 23X 0.060200
65 H17 -0.8220 0.0320 -0.5950 h1 1 23X 0.095700
66 H18 -7.4380 4.3830 -3.0400 hc 1 23X 0.035033
67 H18A -7.6970 3.5750 -1.4960 hc 1 23X 0.035033
68 H18B -6.7200 5.0370 -1.5770 hc 1 23X 0.035033
69 HO18 -0.6530 2.2900 -2.2650 ho 1 23X 0.438000
70 H19 0.5500 1.1790 1.0100 h1 1 23X 0.089700
71 HN20 1.8190 0.8000 -1.6250 hn 1 23X 0.322500
72 H32 0.9870 3.3180 -1.1340 hc 1 23X 0.048200
73 H32A 0.1660 3.5460 0.4020 hc 1 23X 0.048200
74 H33 3.4160 3.0960 -1.2470 ha 1 23X 0.106500
75 H34 5.5960 3.3900 -0.1460 ha 1 23X 0.116500
76 H35 5.7130 3.7570 2.3020 ha 1 23X 0.114000
77 H36 3.6250 3.8100 3.6310 ha 1 23X 0.116500
78 H37 1.4480 3.4830 2.5310 ha 1 23X 0.106500
79 H4 -1.8550 -0.3970 2.7030 ha 1 23X 0.147000
80 H6 -3.4200 -2.0830 -0.9440 ha 1 23X 0.139000
81 H7 -1.8330 -3.9610 -0.7920 ha 1 23X 0.138000
82 C16 -1.8890 1.7880 -0.0070 c3 1 23X 0.189800
83 H1 1.4700 -4.6210 2.6550 h5 1 23X 0.060800
@<TRIPOS>BOND
1 1 2 2
2 1 3 1
3 1 4 1
4 3 41 1
5 3 42 1
6 3 43 1
7 4 5 1
8 4 44 1
9 5 6 1
10 5 8 1
11 5 45 1
12 6 7 2
13 6 21 1
14 8 9 1
15 8 10 1
16 8 46 1
17 9 11 1
18 9 47 1
19 9 48 1
20 10 49 1
21 10 50 1
22 10 51 1
23 11 52 1
24 11 53 1
25 11 54 1
26 12 13 1
27 12 38 1
28 12 82 1
29 13 14 1
30 13 55 1
31 13 56 1
32 14 15 1
33 14 16 1
34 14 57 1
35 15 58 1
36 15 59 1
37 15 60 1
38 16 18 1
39 16 61 1
40 16 62 1
41 17 19 1
42 17 20 1
43 17 65 1
44 17 82 1
45 18 66 1
46 18 67 1
47 18 68 1
48 19 69 1
49 20 21 1
50 20 22 1
51 20 70 1
52 21 71 1
53 22 28 1
54 22 72 1
55 22 73 1
56 23 24 ar
57 23 28 ar
58 23 74 1
59 24 25 ar
60 24 75 1
61 25 26 ar
62 25 76 1
63 26 27 ar
64 26 77 1
65 27 28 ar
66 27 78 1
67 29 30 2
68 29 31 1
69 29 83 1
70 30 32 1
71 31 33 1
72 32 33 ar
73 32 37 ar
74 33 34 ar
75 34 35 ar
76 34 79 1
77 35 36 ar
78 35 38 1
79 36 37 ar
80 36 80 1
81 37 81 1
82 38 39 2
83 38 40 2
84 63 82 1
85 64 82 1
@<TRIPOS>SUBSTRUCTURE
1 23X 1 TEMP 0 **** **** 0 ROOT