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24S.mol2
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@<TRIPOS>MOLECULE
24S
44 45 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 2.3900 -0.3080 0.3470 c6 1 24S 0.299700
2 C2 2.9830 -1.6800 0.0150 c6 1 24S 0.101300
3 O2 2.5060 -2.6740 0.8850 oh 1 24S -0.714000
4 C3 4.4960 -1.6110 0.1840 c6 1 24S 0.139300
5 O3 5.1280 -2.7880 -0.2570 oh 1 24S -0.666000
6 C4 5.0830 -0.4500 -0.6120 c6 1 24S 0.143300
7 O4 6.4490 -0.2780 -0.3260 oh 1 24S -0.714000
8 C5 4.3520 0.8430 -0.2530 c6 1 24S 0.179300
9 O5 2.9660 0.6770 -0.4740 os 1 24S -0.457000
10 C6 4.8200 2.0110 -1.0940 c3 1 24S 0.172600
11 O6 4.1870 3.1820 -0.6370 oh 1 24S -0.704000
12 NAL 0.9820 -0.3090 0.1230 ns 1 24S -0.427900
13 CAM 0.1020 0.4080 0.8320 cs 1 24S 0.491400
14 NAN -1.1810 0.3540 0.4020 ns 1 24S -0.236900
15 SAO 0.4620 1.3290 2.1800 s 1 24S -0.612400
16 NAP -1.5190 -0.4050 -0.6560 n2 1 24S -0.461300
17 CAQ -2.7240 -0.4420 -1.0520 ce 1 24S 0.420800
18 CAR -3.8390 0.3910 -0.5430 ca 1 24S -0.125900
19 CAS -5.0180 -0.1180 0.0040 ca 1 24S -0.154200
20 CAT -6.0620 0.7050 0.3970 ca 1 24S -0.048000
21 CAU -5.9340 2.0760 0.2550 ca 1 24S -0.105000
22 CAV -4.7770 2.6090 -0.2910 ca 1 24S -0.063000
23 CAW -3.7450 1.7720 -0.6900 ca 1 24S -0.111000
24 NAX -5.1710 -1.5520 0.2010 no 1 24S 0.692200
25 OAY -4.1720 -2.2310 0.2010 o 1 24S -0.390000
26 OAZ -6.2850 -1.9870 0.3600 o 1 24S -0.390000
27 H1 2.5660 -0.0800 1.4050 h2 1 24S 0.106700
28 H2 2.7560 -1.9180 -1.0360 h1 1 24S 0.052700
29 HO2 1.6030 -2.9010 0.6440 ho 1 24S 0.519000
30 H3 4.7080 -1.4290 1.2500 h1 1 24S 0.061700
31 HO3 4.9130 -3.5000 0.3530 ho 1 24S 0.467000
32 H4 4.9250 -0.6480 -1.6840 h1 1 24S 0.051700
33 HO4 6.9110 -1.0840 -0.5780 ho 1 24S 0.525000
34 H5 4.5380 1.0700 0.8100 h1 1 24S 0.073700
35 H6 5.9100 2.0810 -1.0120 h1 1 24S 0.035200
36 H6A 4.5890 1.8060 -2.1490 h1 1 24S 0.035200
37 HO6 4.4770 3.9100 -1.1920 ho 1 24S 0.503000
38 HNAL 0.6300 -0.7640 -0.7120 hn 1 24S 0.334500
39 HNAN -1.8690 0.8610 0.9470 hn 1 24S 0.355500
40 HAQ -2.9160 -1.0990 -1.8920 h4 1 24S 0.058800
41 HAT -6.9620 0.2890 0.8250 ha 1 24S 0.156000
42 HAU -6.7410 2.7230 0.5710 ha 1 24S 0.135000
43 HAV -4.6740 3.6790 -0.4140 ha 1 24S 0.134000
44 HAW -2.8580 2.1990 -1.1410 ha 1 24S 0.138000
@<TRIPOS>BOND
1 1 2 1
2 1 9 1
3 1 12 1
4 1 27 1
5 2 3 1
6 2 4 1
7 2 28 1
8 3 29 1
9 4 5 1
10 4 6 1
11 4 30 1
12 5 31 1
13 6 7 1
14 6 8 1
15 6 32 1
16 7 33 1
17 8 9 1
18 8 10 1
19 8 34 1
20 10 11 1
21 10 35 1
22 10 36 1
23 11 37 1
24 12 13 1
25 12 38 1
26 13 14 1
27 13 15 2
28 14 16 1
29 14 39 1
30 16 17 2
31 17 18 1
32 17 40 1
33 18 19 ar
34 18 23 ar
35 19 20 ar
36 19 24 1
37 20 21 ar
38 20 41 1
39 21 22 ar
40 21 42 1
41 22 23 ar
42 22 43 1
43 23 44 1
44 24 25 1
45 24 26 1
@<TRIPOS>SUBSTRUCTURE
1 24S 1 TEMP 0 **** **** 0 ROOT