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sample.mol2
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1046 lines (1022 loc) · 49.2 KB
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@<TRIPOS>MOLECULE
DB00234
46 48 1 0 0
SMALL
No Charge or Current Charge
@<TRIPOS>ATOM
1 O 1.0220 0.2250 0.0180 O.3 1 DB00 -0.477900
2 C 0.1900 1.3830 -0.3350 C.3 1 DB00 0.152500
3 C1 -1.3350 1.0440 -0.1130 C.3 1 DB00 0.112000
4 O1 -2.2560 2.1440 -0.3540 O.3 1 DB00 -0.370000
5 C2 -2.1150 3.2100 0.5920 C.3 1 DB00 0.060700
6 C3 -2.1970 2.7400 2.0530 C.3 1 DB00 0.019500
7 N -1.4370 1.5190 2.3260 N.3 1 DB00 -0.311200
8 C4 -1.7030 0.5110 1.2870 C.3 1 DB00 0.026100
9 H -1.6010 0.2620 -0.8390 H 1 DB00 0.064900
10 C5 0.5510 1.8470 -1.7630 C.ar 1 DB00 -0.004800
11 C6 -0.3340 2.6200 -2.5400 C.ar 1 DB00 -0.055000
12 C7 0.0130 3.1090 -3.8010 C.ar 1 DB00 -0.061400
13 C8 1.2720 2.8530 -4.3210 C.ar 1 DB00 -0.061700
14 C9 2.1860 2.1150 -3.5650 C.ar 1 DB00 -0.061400
15 C10 1.8310 1.6260 -2.3010 C.ar 1 DB00 -0.055000
16 C11 1.3740 0.0420 1.3420 C.ar 1 DB00 0.162900
17 C12 1.4140 -1.2750 1.8580 C.ar 1 DB00 0.161900
18 O2 1.1840 -2.3170 0.9840 O.3 1 DB00 -0.488600
19 C13 1.0440 -3.6180 1.5670 C.3 1 DB00 0.087000
20 C14 0.5960 -4.6080 0.5080 C.3 1 DB00 -0.030700
21 C15 1.6210 -1.4650 3.2360 C.ar 1 DB00 -0.016300
22 C16 1.7460 -0.3770 4.0980 C.ar 1 DB00 -0.058100
23 C17 1.7670 0.9100 3.5810 C.ar 1 DB00 -0.058100
24 C18 1.6310 1.1130 2.2060 C.ar 1 DB00 -0.016300
25 H1 0.4600 2.2500 0.2800 H 1 DB00 0.081100
26 H2 -2.9320 3.9130 0.3990 H 1 DB00 0.057300
27 H3 -1.1820 3.7490 0.3950 H 1 DB00 0.057300
28 H4 -3.2450 2.5630 2.3140 H 1 DB00 0.044600
29 H5 -1.8320 3.5420 2.7040 H 1 DB00 0.044600
30 H6 -1.6840 1.1430 3.2400 H 1 DB00 0.122100
31 H7 -2.7730 0.2660 1.3100 H 1 DB00 0.045100
32 H8 -1.1830 -0.4200 1.5120 H 1 DB00 0.045100
33 H9 -1.3230 2.8870 -2.1880 H 1 DB00 0.062100
34 H10 -0.7030 3.7000 -4.3670 H 1 DB00 0.061800
35 H11 1.5480 3.2310 -5.3010 H 1 DB00 0.061800
36 H12 3.1790 1.9290 -3.9640 H 1 DB00 0.061800
37 H13 2.5790 1.0730 -1.7320 H 1 DB00 0.062100
38 H14 0.2810 -3.6060 2.3560 H 1 DB00 0.069400
39 H15 2.0040 -3.9500 1.9800 H 1 DB00 0.069400
40 H16 -0.4230 -4.3780 0.1800 H 1 DB00 0.026200
41 H17 0.6060 -5.6290 0.9050 H 1 DB00 0.026200
42 H18 1.2420 -4.5610 -0.3730 H 1 DB00 0.026200
43 H19 1.6550 -2.4520 3.6840 H 1 DB00 0.065500
44 H20 1.8290 -0.5370 5.1690 H 1 DB00 0.061900
45 H21 1.8560 1.7640 4.2460 H 1 DB00 0.061900
46 H22 1.6730 2.1350 1.8490 H 1 DB00 0.065500
@<TRIPOS>BOND
1 2 1 1
2 2 10 1
3 3 2 1
4 3 4 1
5 3 9 1
6 5 4 1
7 6 5 1
8 6 7 1
9 7 8 1
10 8 3 1
11 11 10 ar
12 12 11 ar
13 13 12 ar
14 13 14 ar
15 14 15 ar
16 15 10 ar
17 16 1 1
18 17 16 ar
19 18 17 1
20 19 18 1
21 20 19 1
22 21 17 ar
23 22 21 ar
24 22 23 ar
25 23 24 ar
26 24 16 ar
27 2 25 1
28 5 26 1
29 5 27 1
30 6 28 1
31 6 29 1
32 7 30 1
33 8 31 1
34 8 32 1
35 11 33 1
36 12 34 1
37 13 35 1
38 14 36 1
39 15 37 1
40 19 38 1
41 19 39 1
42 20 40 1
43 20 41 1
44 20 42 1
45 21 43 1
46 22 44 1
47 23 45 1
48 24 46 1
@<TRIPOS>SUBSTRUCTURE
1 DB00 1 TEMP 0 **** **** 0 ROOT
@<TRIPOS>MOLECULE
DB00366
42 43 1 0 0
SMALL
No Charge or Current Charge
@<TRIPOS>ATOM
1 O 1.0320 0.0990 -0.0000 O.3 1 DB00 -0.361600
2 N 0.6680 -3.4810 1.1430 N.3 1 DB00 -0.306200
3 N1 0.5150 3.7460 -0.5320 N.ar 1 DB00 -0.256600
4 C 0.4500 1.4030 0.3240 C.3 1 DB00 0.133200
5 C1 0.8310 1.7470 1.7810 C.ar 1 DB00 -0.010300
6 C2 0.9760 2.4690 -0.6760 C.ar 1 DB00 0.077100
7 C3 -1.0780 1.3420 0.0580 C.3 1 DB00 -0.025900
8 C4 0.5300 -0.9960 0.7860 C.3 1 DB00 0.062000
9 C5 1.1490 -2.3290 0.3470 C.3 1 DB00 0.021800
10 C6 2.1820 1.7070 2.1800 C.ar 1 DB00 -0.055500
11 C7 -0.1380 1.9880 2.7740 C.ar 1 DB00 -0.055500
12 C8 1.8040 2.1200 -1.7470 C.ar 1 DB00 -0.037200
13 C9 2.5360 1.8230 3.5260 C.ar 1 DB00 -0.061400
14 C10 0.2200 2.0970 4.1210 C.ar 1 DB00 -0.061400
15 C11 2.1610 3.0930 -2.6820 C.ar 1 DB00 -0.058500
16 C12 1.5540 1.9940 4.4980 C.ar 1 DB00 -0.061700
17 C13 -0.7840 -3.6720 1.0350 C.3 1 DB00 -0.013000
18 C14 1.3550 -4.7080 0.7370 C.3 1 DB00 -0.013000
19 C15 0.8780 4.6660 -1.4540 C.ar 1 DB00 0.028000
20 C16 1.6890 4.3890 -2.5380 C.ar 1 DB00 -0.043600
21 H -1.5990 0.6770 0.7590 H 1 DB00 0.026500
22 H1 -1.2800 0.9500 -0.9450 H 1 DB00 0.026500
23 H2 -1.5600 2.3200 0.1490 H 1 DB00 0.026500
24 H3 -0.5470 -1.0580 0.6410 H 1 DB00 0.057300
25 H4 0.7450 -0.8360 1.8460 H 1 DB00 0.057300
26 H5 0.9630 -2.4860 -0.7230 H 1 DB00 0.044900
27 H6 2.2390 -2.2440 0.4550 H 1 DB00 0.044900
28 H7 2.9630 1.5360 1.4430 H 1 DB00 0.062100
29 H8 -1.1910 2.0640 2.5260 H 1 DB00 0.062100
30 H9 2.1540 1.1020 -1.8760 H 1 DB00 0.063600
31 H10 3.5800 1.7520 3.8210 H 1 DB00 0.061800
32 H11 -0.5520 2.2380 4.8720 H 1 DB00 0.061800
33 H12 2.7930 2.8330 -3.5290 H 1 DB00 0.061900
34 H13 1.8250 2.0460 5.5490 H 1 DB00 0.061800
35 H14 -1.3260 -2.8410 1.4970 H 1 DB00 0.039100
36 H15 -1.0990 -4.5650 1.5840 H 1 DB00 0.039100
37 H16 -1.1090 -3.7700 -0.0050 H 1 DB00 0.039100
38 H17 2.4380 -4.6070 0.8640 H 1 DB00 0.039100
39 H18 1.1490 -4.9710 -0.3070 H 1 DB00 0.039100
40 H19 1.0450 -5.5470 1.3710 H 1 DB00 0.039100
41 H20 0.4760 5.6620 -1.2950 H 1 DB00 0.082900
42 H21 1.9410 5.1650 -3.2540 H 1 DB00 0.063300
@<TRIPOS>BOND
1 1 4 1
2 1 8 1
3 2 9 1
4 2 17 1
5 2 18 1
6 3 6 ar
7 3 19 ar
8 4 5 1
9 4 6 1
10 4 7 1
11 5 10 ar
12 5 11 ar
13 6 12 ar
14 8 9 1
15 10 13 ar
16 11 14 ar
17 12 15 ar
18 13 16 ar
19 14 16 ar
20 15 20 ar
21 19 20 ar
22 7 21 1
23 7 22 1
24 7 23 1
25 8 24 1
26 8 25 1
27 9 26 1
28 9 27 1
29 10 28 1
30 11 29 1
31 12 30 1
32 13 31 1
33 14 32 1
34 15 33 1
35 16 34 1
36 17 35 1
37 17 36 1
38 17 37 1
39 18 38 1
40 18 39 1
41 18 40 1
42 19 41 1
43 20 42 1
@<TRIPOS>SUBSTRUCTURE
1 DB00 1 TEMP 0 **** **** 0 ROOT
@<TRIPOS>MOLECULE
DB00477
40 42 1 0 0
SMALL
No Charge or Current Charge
@<TRIPOS>ATOM
1 Cl 1.0590 -0.0240 0.0360 Cl 1 DB00 -0.083500
2 S 7.3070 0.4210 -0.0240 S.3 1 DB00 -0.085700
3 N 5.7240 -2.3310 -0.0870 N.pl3 1 DB00 -0.298200
4 N1 4.5270 -5.0690 -3.5620 N.3 1 DB00 -0.308300
5 C 4.9720 -3.6100 0.0200 C.3 1 DB00 0.018500
6 C1 4.3140 -4.0480 -1.2970 C.3 1 DB00 -0.024000
7 C2 5.2670 -4.5580 -2.3850 C.3 1 DB00 -0.000300
8 C3 4.9510 -1.1220 -0.0370 C.ar 1 DB00 0.049300
9 C4 7.1530 -2.3950 -0.0730 C.ar 1 DB00 0.047900
10 C5 5.5580 0.1520 -0.0150 C.ar 1 DB00 0.034200
11 C6 7.9510 -1.2290 -0.0280 C.ar 1 DB00 0.034100
12 C7 3.5340 -1.1210 -0.0110 C.ar 1 DB00 -0.020900
13 C8 7.8680 -3.6150 -0.1080 C.ar 1 DB00 -0.039300
14 C9 4.7890 1.3360 0.0240 C.ar 1 DB00 -0.044800
15 C10 9.3590 -1.3010 0.0180 C.ar 1 DB00 -0.046200
16 C11 3.7410 -4.0220 -4.2230 C.3 1 DB00 -0.013000
17 C12 5.4470 -5.6670 -4.5330 C.3 1 DB00 -0.013000
18 C13 2.7810 0.0600 0.0230 C.ar 1 DB00 0.042800
19 C14 9.2680 -3.6810 -0.0580 C.ar 1 DB00 -0.059900
20 C15 3.4020 1.2950 0.0410 C.ar 1 DB00 -0.042200
21 C16 10.0180 -2.5210 0.0100 C.ar 1 DB00 -0.060600
22 H 4.1920 -3.5060 0.7870 H 1 DB00 0.046800
23 H1 5.5560 -4.4350 0.4350 H 1 DB00 0.046800
24 H2 3.7290 -3.2190 -1.6990 H 1 DB00 0.029300
25 H3 3.6020 -4.8500 -1.0600 H 1 DB00 0.029300
26 H4 5.9710 -3.7710 -2.6830 H 1 DB00 0.042700
27 H5 5.8560 -5.3830 -1.9630 H 1 DB00 0.042700
28 H6 2.9630 -2.0420 -0.0200 H 1 DB00 0.065100
29 H7 7.3730 -4.5760 -0.1790 H 1 DB00 0.063600
30 H8 5.2800 2.3080 0.0440 H 1 DB00 0.063000
31 H9 9.9520 -0.3890 0.0620 H 1 DB00 0.062900
32 H10 2.9070 -3.6970 -3.5930 H 1 DB00 0.039100
33 H11 3.2780 -4.4020 -5.1410 H 1 DB00 0.039100
34 H12 4.3510 -3.1490 -4.4820 H 1 DB00 0.039100
35 H13 5.9910 -6.5070 -4.0900 H 1 DB00 0.039100
36 H14 6.1730 -4.9420 -4.9190 H 1 DB00 0.039100
37 H15 4.8900 -6.0780 -5.3860 H 1 DB00 0.039100
38 H16 9.7660 -4.6470 -0.0720 H 1 DB00 0.061800
39 H17 2.8260 2.2140 0.0690 H 1 DB00 0.063200
40 H18 11.1010 -2.5590 0.0490 H 1 DB00 0.061800
@<TRIPOS>BOND
1 1 18 1
2 2 10 1
3 2 11 1
4 3 5 1
5 3 8 1
6 3 9 1
7 4 7 1
8 4 16 1
9 4 17 1
10 5 6 1
11 6 7 1
12 8 10 ar
13 8 12 ar
14 9 11 ar
15 9 13 ar
16 10 14 ar
17 11 15 ar
18 12 18 ar
19 13 19 ar
20 14 20 ar
21 15 21 ar
22 18 20 ar
23 19 21 ar
24 5 22 1
25 5 23 1
26 6 24 1
27 6 25 1
28 7 26 1
29 7 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 15 31 1
34 16 32 1
35 16 33 1
36 16 34 1
37 17 35 1
38 17 36 1
39 17 37 1
40 19 38 1
41 20 39 1
42 21 40 1
@<TRIPOS>SUBSTRUCTURE
1 DB00 1 TEMP 0 **** **** 0 ROOT
@<TRIPOS>MOLECULE
DB00652
48 50 1 0 0
SMALL
No Charge or Current Charge
@<TRIPOS>ATOM
1 C 0.0000 0.0000 -0.0000 C.ar 1 DB00 -0.041900
2 C1 -0.0000 -0.0000 -0.0000 C.ar 1 DB00 -0.054800
3 C2 -0.0000 -0.0000 -0.0000 C.ar 1 DB00 -0.019900
4 C3 -0.0000 -0.0000 -0.0000 C.ar 1 DB00 0.117200
5 C4 -0.0000 -0.0000 -0.0000 C.ar 1 DB00 -0.016200
6 C5 -0.0000 -0.0000 -0.0000 C.ar 1 DB00 -0.034400
7 C6 -0.0000 -0.0000 -0.0000 C.3 1 DB00 -0.011400
8 C7 -0.0000 -0.0000 -0.0000 C.3 1 DB00 0.018100
9 C8 -0.0000 -0.0000 -0.0000 C.3 1 DB00 -0.018500
10 C9 -0.0000 -0.0000 -0.0000 C.3 1 DB00 -0.001500
11 N -0.0000 -0.0000 0.0000 N.3 1 DB00 -0.295200
12 C10 -0.0000 -0.0000 -0.0000 C.3 1 DB00 0.000300
13 C11 -0.0000 -0.0000 -0.0000 C.3 1 DB00 -0.030400
14 C12 -0.0000 -0.0000 -0.0000 C.3 1 DB00 -0.060200
15 C13 -0.0000 -0.0000 -0.0000 C.3 1 DB00 -0.055200
16 C14 -0.0000 -0.0000 -0.0000 C.3 1 DB00 0.017600
17 C15 -0.0000 -0.0000 0.0000 C.2 1 DB00 -0.071300
18 C16 -0.0000 -0.0000 0.0000 C.2 1 DB00 -0.078400
19 C17 -0.0000 -0.0000 0.0000 C.3 1 DB00 -0.044000
20 C18 -0.0000 -0.0000 0.0000 C.3 1 DB00 -0.044000
21 O -0.0000 -0.0000 -0.0000 O.3 1 DB00 -0.506800
22 H 0.0000 0.0000 0.0000 H 1 DB00 0.062200
23 H1 0.0000 0.0000 0.0000 H 1 DB00 0.065400
24 H2 0.0000 0.0000 0.0000 H 1 DB00 0.065700
25 H3 0.0000 0.0000 0.0000 H 1 DB00 0.032800
26 H4 0.0000 0.0000 0.0000 H 1 DB00 0.032800
27 H5 0.0000 0.0000 0.0000 H 1 DB00 0.046900
28 H6 0.0000 0.0000 0.0000 H 1 DB00 0.032200
29 H7 0.0000 0.0000 0.0000 H 1 DB00 0.042700
30 H8 0.0000 0.0000 0.0000 H 1 DB00 0.042700
31 H9 0.0000 0.0000 0.0000 H 1 DB00 0.028600
32 H10 0.0000 0.0000 0.0000 H 1 DB00 0.028600
33 H11 0.0000 0.0000 0.0000 H 1 DB00 0.023300
34 H12 0.0000 0.0000 0.0000 H 1 DB00 0.023300
35 H13 0.0000 0.0000 0.0000 H 1 DB00 0.023300
36 H14 0.0000 0.0000 0.0000 H 1 DB00 0.023800
37 H15 0.0000 0.0000 0.0000 H 1 DB00 0.023800
38 H16 0.0000 0.0000 0.0000 H 1 DB00 0.023800
39 H17 -0.0000 -0.0000 0.0000 H 1 DB00 0.047000
40 H18 -0.0000 -0.0000 0.0000 H 1 DB00 0.047000
41 H19 -0.0000 -0.0000 0.0000 H 1 DB00 0.058400
42 H20 -0.0000 -0.0000 0.0000 H 1 DB00 0.027400
43 H21 -0.0000 -0.0000 0.0000 H 1 DB00 0.027400
44 H22 -0.0000 -0.0000 0.0000 H 1 DB00 0.027400
45 H23 -0.0000 -0.0000 0.0000 H 1 DB00 0.027400
46 H24 -0.0000 -0.0000 0.0000 H 1 DB00 0.027400
47 H25 -0.0000 -0.0000 0.0000 H 1 DB00 0.027400
48 H26 0.0000 0.0000 0.0000 H 1 DB00 0.292100
@<TRIPOS>BOND
1 1 2 ar
2 1 7 1
3 2 3 ar
4 3 4 ar
5 4 5 ar
6 5 6 ar
7 6 1 ar
8 8 7 1
9 8 9 1
10 8 11 1
11 9 10 1
12 10 6 1
13 10 13 1
14 12 11 1
15 13 12 1
16 16 17 1
17 17 18 2
18 18 19 1
19 18 20 1
20 4 21 1
21 10 15 1
22 11 16 1
23 9 14 1
24 2 22 1
25 3 23 1
26 5 24 1
27 7 25 1
28 7 26 1
29 8 27 1
30 9 28 1
31 12 29 1
32 12 30 1
33 13 31 1
34 13 32 1
35 14 33 1
36 14 34 1
37 14 35 1
38 15 36 1
39 15 37 1
40 15 38 1
41 16 39 1
42 16 40 1
43 17 41 1
44 19 42 1
45 19 43 1
46 19 44 1
47 20 45 1
48 20 46 1
49 20 47 1
50 21 48 1
@<TRIPOS>SUBSTRUCTURE
1 DB00 1 TEMP 0 **** **** 0 ROOT
@<TRIPOS>MOLECULE
DB00784
33 34 1 0 0
SMALL
No Charge or Current Charge
@<TRIPOS>ATOM
1 O 3.2230 1.4800 1.9510 O.2 1 DB00 -0.245100
2 O1 3.5190 -0.6790 1.3330 O.3 1 DB00 -0.477100
3 N 1.7560 2.8160 0.0690 N.3 1 DB00 -0.313600
4 C 2.3560 5.2130 -0.4480 C.ar 1 DB00 -0.026400
5 C1 1.4730 4.2100 0.0190 C.ar 1 DB00 0.034500
6 C2 1.9290 6.5670 -0.4300 C.ar 1 DB00 -0.045800
7 C3 2.5260 2.0340 -0.8290 C.ar 1 DB00 0.045400
8 C4 0.2630 4.5960 0.6280 C.ar 1 DB00 -0.040300
9 C5 0.7050 6.9090 0.1680 C.ar 1 DB00 -0.058500
10 C6 3.7530 4.9200 -0.9360 C.3 1 DB00 -0.037700
11 C7 -0.1150 5.9310 0.7120 C.ar 1 DB00 -0.059700
12 C8 3.3350 0.9700 -0.3740 C.ar 1 DB00 0.079900
13 C9 2.7410 7.6950 -1.0140 C.3 1 DB00 -0.039400
14 C10 2.4860 2.2930 -2.2090 C.ar 1 DB00 -0.039700
15 C11 4.1740 0.2840 -1.2700 C.ar 1 DB00 -0.046000
16 C12 3.3180 1.6050 -3.0960 C.ar 1 DB00 -0.060000
17 C13 4.1710 0.6120 -2.6250 C.ar 1 DB00 -0.060900
18 C14 3.3710 0.6380 1.0760 C.2 1 DB00 0.338600
19 H 3.4060 -1.2620 0.5600 H 1 DB00 0.295400
20 H1 1.9890 2.5860 1.0450 H 1 DB00 0.152200
21 H2 -0.3950 3.8350 1.0430 H 1 DB00 0.063600
22 H3 0.3970 7.9510 0.2230 H 1 DB00 0.062000
23 H4 4.1090 3.9200 -0.6970 H 1 DB00 0.027800
24 H5 4.4700 5.5840 -0.4410 H 1 DB00 0.027800
25 H6 3.8120 5.0650 -2.0200 H 1 DB00 0.027800
26 H7 -1.0490 6.2050 1.1950 H 1 DB00 0.061800
27 H8 3.6340 7.3590 -1.5460 H 1 DB00 0.027800
28 H9 3.0580 8.3800 -0.2220 H 1 DB00 0.027800
29 H10 2.1340 8.2430 -1.7440 H 1 DB00 0.027800
30 H11 1.8400 3.0810 -2.5930 H 1 DB00 0.063600
31 H12 4.8720 -0.4720 -0.9170 H 1 DB00 0.062600
32 H13 3.3170 1.8710 -4.1510 H 1 DB00 0.061800
33 H14 4.8420 0.1020 -3.3140 H 1 DB00 0.061800
@<TRIPOS>BOND
1 1 18 2
2 2 18 1
3 3 5 1
4 3 7 1
5 4 5 ar
6 4 6 ar
7 4 10 1
8 5 8 ar
9 6 9 ar
10 6 13 1
11 7 12 ar
12 7 14 ar
13 8 11 ar
14 9 11 ar
15 12 15 ar
16 12 18 1
17 14 16 ar
18 15 17 ar
19 16 17 ar
20 2 19 1
21 3 20 1
22 8 21 1
23 9 22 1
24 10 23 1
25 10 24 1
26 10 25 1
27 11 26 1
28 13 27 1
29 13 28 1
30 13 29 1
31 14 30 1
32 15 31 1
33 16 32 1
34 17 33 1
@<TRIPOS>SUBSTRUCTURE
1 DB00 1 TEMP 0 **** **** 0 ROOT
@<TRIPOS>MOLECULE
DB00907
43 45 1 0 0
SMALL
No Charge or Current Charge
@<TRIPOS>ATOM
1 C 1.2900 -0.7870 -0.6110 C.3 1 DB00 -0.035000
2 C1 1.3450 0.7330 -0.7510 C.3 1 DB00 -0.035800
3 C2 -1.0010 1.4260 -0.0770 C.3 1 DB00 0.000800
4 N 0.6050 0.1800 1.3520 N.3 1 DB00 -0.298400
5 C3 -0.1430 0.3300 2.5880 C.3 1 DB00 -0.012200
6 C4 -1.8020 0.1250 -0.3110 C.3 1 DB00 0.119100
7 C5 -1.1060 -1.1980 0.0850 C.3 1 DB00 0.108700
8 O -1.6480 -2.3560 2.1720 O.2 1 DB00 -0.250400
9 C6 -1.9280 -2.0760 1.0150 C.2 1 DB00 0.315000
10 O1 -3.0180 -2.5600 0.3470 O.3 1 DB00 -0.467600
11 C7 -3.8590 -3.4080 1.1300 C.3 1 DB00 0.081700
12 O2 -3.0340 0.2850 0.4360 O.3 1 DB00 -0.456900
13 O3 -4.2060 1.0660 -1.3780 O.2 1 DB00 -0.245000
14 C8 -4.0950 0.8610 -0.1790 C.2 1 DB00 0.339500
15 C9 -5.0770 1.3080 0.8470 C.ar 1 DB00 0.059000
16 C10 -5.6660 1.8140 3.1490 C.ar 1 DB00 -0.061000
17 C11 -6.8570 2.3920 2.7190 C.ar 1 DB00 -0.061700
18 C12 -7.1760 2.4080 1.3610 C.ar 1 DB00 -0.061000
19 C13 -6.2900 1.8670 0.4250 C.ar 1 DB00 -0.047800
20 C14 -4.7800 1.2680 2.2190 C.ar 1 DB00 -0.047800
21 C15 0.3470 -1.0400 0.5810 C.3 1 DB00 0.026800
22 H 0.6860 -1.9330 1.1200 H 1 DB00 0.047200
23 C16 0.4520 1.2520 0.3740 C.3 1 DB00 0.013800
24 H1 0.8410 2.2070 0.7470 H 1 DB00 0.046400
25 H2 2.2960 -1.1670 -0.3910 H 1 DB00 0.028100
26 H3 0.9600 -1.2620 -1.5400 H 1 DB00 0.028100
27 H4 1.0260 1.0670 -1.7430 H 1 DB00 0.028100
28 H5 2.3790 1.0710 -0.6040 H 1 DB00 0.028100
29 H6 -1.5160 2.0490 0.6670 H 1 DB00 0.031600
30 H7 -1.0230 2.0180 -1.0020 H 1 DB00 0.031600
31 H8 0.0160 -0.5350 3.2390 H 1 DB00 0.039100
32 H9 -1.2200 0.4530 2.4470 H 1 DB00 0.039100
33 H10 0.2200 1.2050 3.1380 H 1 DB00 0.039100
34 H11 -2.0350 0.0540 -1.3820 H 1 DB00 0.074300
35 H12 -1.0360 -1.8050 -0.8310 H 1 DB00 0.046600
36 H13 -4.7590 -3.6220 0.5460 H 1 DB00 0.066100
37 H14 -4.1620 -2.9130 2.0590 H 1 DB00 0.066100
38 H15 -3.3480 -4.3510 1.3420 H 1 DB00 0.066100
39 H16 -5.4150 1.8020 4.2070 H 1 DB00 0.061800
40 H17 -7.5360 2.8380 3.4430 H 1 DB00 0.061800
41 H18 -8.1090 2.8580 1.0300 H 1 DB00 0.061800
42 H19 -6.5410 1.9020 -0.6330 H 1 DB00 0.062600
43 H20 -3.8480 0.8400 2.5790 H 1 DB00 0.062600
@<TRIPOS>BOND
1 1 2 1
2 2 23 1
3 3 6 1
4 4 5 1
5 6 7 1
6 7 21 1
7 9 8 2
8 9 10 1
9 10 11 1
10 12 14 1
11 14 13 2
12 14 15 1
13 15 20 ar
14 16 17 ar
15 17 18 ar
16 18 19 ar
17 19 15 ar
18 20 16 ar
19 21 1 1
20 21 4 1
21 21 22 1
22 23 3 1
23 23 4 1
24 23 24 1
25 6 12 1
26 7 9 1
27 1 25 1
28 1 26 1
29 2 27 1
30 2 28 1
31 3 29 1
32 3 30 1
33 5 31 1
34 5 32 1
35 5 33 1
36 6 34 1
37 7 35 1
38 11 36 1
39 11 37 1
40 11 38 1
41 16 39 1
42 17 40 1
43 18 41 1
44 19 42 1
45 20 43 1
@<TRIPOS>SUBSTRUCTURE
1 DB00 1 TEMP 0 **** **** 0 ROOT
@<TRIPOS>MOLECULE
DB01142
42 44 1 0 0
SMALL
No Charge or Current Charge
@<TRIPOS>ATOM
1 C 0.0130 -1.0420 -0.9080 C.2 1 DB01 -0.010800
2 C1 -1.3250 -0.6800 -0.4060 C.ar 1 DB01 -0.011100
3 C2 1.2110 -0.5410 -0.1980 C.ar 1 DB01 0.024100
4 C3 -1.6300 0.6890 -0.3480 C.ar 1 DB01 -0.002700
5 C4 -2.2210 -1.6330 0.0890 C.ar 1 DB01 -0.053700
6 C5 1.4050 0.8220 0.0850 C.ar 1 DB01 0.128700
7 C6 2.1510 -1.4780 0.2740 C.ar 1 DB01 -0.050500
8 C7 1.3400 -2.0130 -2.8860 C.3 1 DB01 -0.021100
9 C8 -0.6370 1.6710 -0.9240 C.3 1 DB01 0.115200
10 C9 -2.8390 1.0940 0.2310 C.ar 1 DB01 -0.054800
11 C10 -3.4260 -1.2190 0.6570 C.ar 1 DB01 -0.061200
12 O 0.5390 1.8630 -0.1330 O.3 1 DB01 -0.486700
13 C11 2.5910 1.2240 0.7180 C.ar 1 DB01 -0.019300
14 C12 3.3130 -1.0660 0.9220 C.ar 1 DB01 -0.061000
15 C13 1.3470 -1.5470 -4.3590 C.3 1 DB01 0.001800
16 C14 -3.7310 0.1410 0.7330 C.ar 1 DB01 -0.061400
17 C15 3.5470 0.2900 1.1190 C.ar 1 DB01 -0.058300
18 N 1.3660 -0.0920 -4.6160 N.3 1 DB01 -0.308100
19 C16 2.5180 0.5720 -4.0050 C.3 1 DB01 -0.013000
20 C17 1.3870 0.1430 -6.0650 C.3 1 DB01 -0.013000
21 C18 0.0930 -1.6610 -2.1070 C.2 1 DB01 -0.074400
22 H -0.8340 -1.9350 -2.6100 H 1 DB01 0.057900
23 H1 -1.9730 -2.6900 0.0620 H 1 DB01 0.062400
24 H2 1.9700 -2.5430 0.1390 H 1 DB01 0.062500
25 H3 2.2540 -1.6640 -2.3980 H 1 DB01 0.032000
26 H4 1.4080 -3.1080 -2.8900 H 1 DB01 0.032000
27 H5 -1.1180 2.6550 -0.9990 H 1 DB01 0.074800
28 H6 -0.3640 1.4110 -1.9550 H 1 DB01 0.074800
29 H7 -3.0900 2.1480 0.3030 H 1 DB01 0.062200
30 H8 -4.1180 -1.9520 1.0560 H 1 DB01 0.061800
31 H9 2.7630 2.2800 0.9080 H 1 DB01 0.065400
32 H10 4.0310 -1.8020 1.2740 H 1 DB01 0.061800
33 H11 0.4550 -1.9680 -4.8420 H 1 DB01 0.042900
34 H12 2.2140 -2.0140 -4.8450 H 1 DB01 0.042900
35 H13 -4.6630 0.4610 1.1940 H 1 DB01 0.061800
36 H14 4.4600 0.6230 1.6050 H 1 DB01 0.061900
37 H15 2.4780 0.5200 -2.9130 H 1 DB01 0.039100
38 H16 2.5200 1.6410 -4.2520 H 1 DB01 0.039100
39 H17 3.4700 0.1450 -4.3420 H 1 DB01 0.039100
40 H18 0.5030 -0.2950 -6.5430 H 1 DB01 0.039100
41 H19 2.2800 -0.2840 -6.5390 H 1 DB01 0.039100
42 H20 1.3650 1.2160 -6.2880 H 1 DB01 0.039100
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 21 2
4 2 4 ar
5 2 5 ar
6 3 6 ar
7 3 7 ar
8 4 9 1
9 4 10 ar
10 5 11 ar
11 6 12 1
12 6 13 ar
13 7 14 ar
14 8 15 1
15 9 12 1
16 10 16 ar
17 11 16 ar
18 13 17 ar
19 14 17 ar
20 15 18 1
21 18 19 1
22 18 20 1
23 21 8 1
24 21 22 1
25 5 23 1
26 7 24 1
27 8 25 1
28 8 26 1
29 9 27 1
30 9 28 1
31 10 29 1
32 11 30 1
33 13 31 1
34 14 32 1
35 15 33 1
36 15 34 1
37 16 35 1
38 17 36 1
39 19 37 1
40 19 38 1
41 19 39 1
42 20 40 1
43 20 41 1
44 20 42 1
@<TRIPOS>SUBSTRUCTURE
1 DB01 1 TEMP 0 **** **** 0 ROOT
@<TRIPOS>MOLECULE
DB01235
25 25 1 0 0
SMALL
No Charge or Current Charge
@<TRIPOS>ATOM
1 O 0.9420 0.2070 0.3580 O.3 1 DB01 -0.503300
2 O1 7.3570 -4.3630 -0.8500 O.2 1 DB01 -0.249200
3 O2 2.4030 2.4750 0.1090 O.3 1 DB01 -0.503300
4 OXT 6.6700 -5.1320 1.1730 O.3 1 DB01 -0.479500
5 N 5.6930 -2.9960 2.0770 N.3 1 DB01 -0.318100
6 C 4.9810 -2.5590 -0.3100 C.3 1 DB01 -0.001900
7 CA 6.1420 -2.8540 0.6530 C.3 1 DB01 0.107200
8 C1 4.3080 -1.2160 -0.1170 C.ar 1 DB01 -0.041700
9 C2 2.9220 -1.1480 0.1040 C.ar 1 DB01 -0.013300
10 C3 5.0400 -0.0200 -0.2360 C.ar 1 DB01 -0.054800
11 C4 2.2940 0.0910 0.1820 C.ar 1 DB01 0.158500
12 C5 6.8020 -4.1740 0.2190 C.2 1 DB01 0.322000
13 C6 4.4020 1.2190 -0.1400 C.ar 1 DB01 -0.016300
14 C7 3.0320 1.2640 0.0590 C.ar 1 DB01 0.158200
15 H 0.5550 -0.6850 0.3450 H 1 DB01 0.292300
16 H3 1.4550 2.2560 0.2010 H 1 DB01 0.292300
17 HXT 6.1530 -4.7110 1.9060 H 1 DB01 0.295100
18 H1 4.9780 -2.2810 2.2490 H 1 DB01 0.119000
19 H2 6.4740 -2.7010 2.6750 H 1 DB01 0.119000
20 H4 4.2360 -3.3630 -0.2350 H 1 DB01 0.033400
21 H5 5.3400 -2.5940 -1.3480 H 1 DB01 0.033400
22 HA 6.9090 -2.0730 0.6170 H 1 DB01 0.057700
23 H6 2.3420 -2.0630 0.1900 H 1 DB01 0.065800
24 H7 6.1090 -0.0400 -0.4310 H 1 DB01 0.062100
25 H8 4.9660 2.1420 -0.2450 H 1 DB01 0.065500
@<TRIPOS>BOND
1 1 11 1
2 2 12 2
3 3 14 1
4 4 12 1
5 6 7 1
6 6 8 1
7 7 5 1
8 7 12 1
9 8 9 ar
10 8 10 ar
11 9 11 ar
12 10 13 ar
13 11 14 ar
14 13 14 ar
15 1 15 1
16 3 16 1
17 4 17 1
18 5 18 1
19 5 19 1
20 6 20 1
21 6 21 1
22 7 22 1
23 9 23 1
24 10 24 1
25 13 25 1
@<TRIPOS>SUBSTRUCTURE
1 DB01 1 TEMP 0 **** **** 0 ROOT
@<TRIPOS>MOLECULE
DB01623
59 62 1 0 0
SMALL
No Charge or Current Charge
@<TRIPOS>ATOM
1 S 9.9690 -5.3530 0.0550 S.o2 1 DB01 0.060400
2 S1 7.2070 0.3320 0.0300 S.3 1 DB01 -0.088200
3 O 11.3700 -5.1570 0.3730 O.2 1 DB01 -0.152900
4 O1 9.1330 -6.2120 0.8640 O.2 1 DB01 -0.152900
5 N 3.1630 -5.8860 -0.9160 N.3 1 DB01 -0.299600
6 N1 1.3410 -5.9000 -3.2040 N.3 1 DB01 -0.302900
7 N2 9.8570 -5.8690 -1.5630 N.3 1 DB01 -0.182700
8 C 3.7110 -6.0670 -2.2660 C.3 1 DB01 0.011700
9 C1 1.9030 -6.6270 -0.8150 C.3 1 DB01 0.011700
10 C2 2.7380 -5.4130 -3.2720 C.3 1 DB01 0.011400
11 C3 0.8950 -5.9870 -1.7950 C.3 1 DB01 0.011400
12 C4 4.0760 -6.1280 0.1830 C.3 1 DB01 0.002400
13 C5 5.2010 -5.0760 0.2440 C.3 1 DB01 -0.021100
14 C6 1.1930 -7.1810 -3.8890 C.3 1 DB01 -0.012700
15 C7 4.8110 -3.6030 0.2330 C.2 1 DB01 -0.074500
16 C8 5.5530 -2.4540 0.1650 C.2 1 DB01 -0.012400
17 C9 7.0780 -2.4820 0.1090 C.ar 1 DB01 -0.002000
18 C10 4.7790 -1.1250 0.1280 C.ar 1 DB01 -0.003800
19 C11 7.8510 -1.3140 -0.0100 C.ar 1 DB01 0.020600
20 C12 7.8230 -3.6700 0.1730 C.ar 1 DB01 -0.026600
21 C13 5.4490 0.1150 0.0950 C.ar 1 DB01 0.020500
22 C14 9.2110 -3.7410 0.0140 C.ar 1 DB01 0.106100
23 C15 9.2650 -1.3760 -0.1260 C.ar 1 DB01 -0.045500
24 C16 3.3630 -1.0490 0.1110 C.ar 1 DB01 -0.053000
25 C17 9.9490 -2.5870 -0.1270 C.ar 1 DB01 -0.034300
26 C18 4.7350 1.3360 0.0900 C.ar 1 DB01 -0.047400
27 C19 2.6600 0.1680 0.0990 C.ar 1 DB01 -0.061100
28 C20 3.3480 1.3650 0.0960 C.ar 1 DB01 -0.060700
29 C21 8.5230 -6.2340 -2.0740 C.3 1 DB01 0.008600
30 C22 10.6630 -5.1190 -2.5420 C.3 1 DB01 0.008600
31 H 3.8620 -7.1310 -2.4980 H 1 DB01 0.043900
32 H1 4.6850 -5.5810 -2.3850 H 1 DB01 0.043900
33 H2 1.4930 -6.5580 0.1990 H 1 DB01 0.043900
34 H3 2.0450 -7.6950 -1.0320 H 1 DB01 0.043900
35 H4 2.7240 -4.3330 -3.0690 H 1 DB01 0.043900
36 H5 3.1330 -5.5130 -4.2900 H 1 DB01 0.043900
37 H6 -0.0690 -6.5040 -1.7240 H 1 DB01 0.043900
38 H7 0.7020 -4.9610 -1.4480 H 1 DB01 0.043900
39 H8 4.5170 -7.1330 0.1290 H 1 DB01 0.042900
40 H9 3.5340 -6.0700 1.1360 H 1 DB01 0.042900
41 H10 5.8450 -5.2750 -0.6190 H 1 DB01 0.032000
42 H11 5.7320 -5.2820 1.1790 H 1 DB01 0.032000
43 H12 1.4710 -7.0750 -4.9430 H 1 DB01 0.039100
44 H13 0.1440 -7.4940 -3.8750 H 1 DB01 0.039100
45 H14 1.7980 -7.9770 -3.4510 H 1 DB01 0.039100
46 H15 3.7320 -3.5430 0.2800 H 1 DB01 0.057900
47 H16 7.3770 -4.6220 0.3650 H 1 DB01 0.064300
48 H17 9.8450 -0.4570 -0.2080 H 1 DB01 0.062900
49 H18 2.7330 -1.9320 0.0980 H 1 DB01 0.062400
50 H19 11.0330 -2.6130 -0.2140 H 1 DB01 0.063700
51 H20 5.2680 2.2870 0.0750 H 1 DB01 0.062900
52 H21 1.5720 0.1650 0.0890 H 1 DB01 0.061800
53 H22 2.8160 2.3130 0.0890 H 1 DB01 0.061800
54 H23 7.9910 -6.8850 -1.3750 H 1 DB01 0.040800
55 H24 8.6290 -6.7960 -3.0080 H 1 DB01 0.040800
56 H25 7.9180 -5.3460 -2.2800 H 1 DB01 0.040800
57 H26 11.6770 -4.9520 -2.1670 H 1 DB01 0.040800
58 H27 10.1970 -4.1590 -2.7750 H 1 DB01 0.040800
59 H28 10.7540 -5.6970 -3.4650 H 1 DB01 0.040800
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 7 1
4 1 22 1
5 2 19 1
6 2 21 1
7 5 8 1
8 5 9 1
9 5 12 1
10 6 10 1
11 6 11 1
12 6 14 1
13 7 29 1
14 7 30 1
15 8 10 1
16 9 11 1
17 12 13 1
18 13 15 1
19 15 16 2
20 16 17 1
21 16 18 1
22 17 19 ar
23 17 20 ar
24 18 21 ar
25 18 24 ar
26 19 23 ar
27 20 22 ar
28 21 26 ar
29 22 25 ar
30 23 25 ar
31 24 27 ar
32 26 28 ar
33 27 28 ar
34 8 31 1
35 8 32 1
36 9 33 1
37 9 34 1
38 10 35 1
39 10 36 1
40 11 37 1
41 11 38 1
42 12 39 1
43 12 40 1
44 13 41 1
45 13 42 1
46 14 43 1
47 14 44 1
48 14 45 1
49 15 46 1
50 20 47 1
51 23 48 1
52 24 49 1
53 25 50 1
54 26 51 1
55 27 52 1
56 28 53 1
57 29 54 1
58 29 55 1
59 29 56 1
60 30 57 1
61 30 58 1
62 30 59 1
@<TRIPOS>SUBSTRUCTURE
1 DB01 1 TEMP 0 **** **** 0 ROOT
@<TRIPOS>MOLECULE
DB06594
35 36 1 0 0
SMALL
No Charge or Current Charge
@<TRIPOS>ATOM
1 C 2.4500 -0.5540 -0.0010 C.ar 1 DB06 -0.057900
2 C1 2.3910 0.8360 0.0120 C.ar 1 DB06 -0.060900
3 C2 1.1590 1.4740 0.0270 C.ar 1 DB06 -0.054000
4 C3 1.2820 -1.3410 0.0300 C.ar 1 DB06 -0.038100
5 C4 0.0100 -0.6850 0.0200 C.ar 1 DB06 -0.011200
6 C5 -0.0290 0.7350 0.0180 C.ar 1 DB06 -0.017400
7 C6 -1.2560 1.4140 -0.0090 C.ar 1 DB06 -0.050600
8 C7 -2.4650 0.7210 -0.0340 C.ar 1 DB06 -0.019400
9 C8 -2.4630 -0.6680 -0.0220 C.ar 1 DB06 0.120700
10 C9 -1.2410 -1.3530 0.0020 C.ar 1 DB06 -0.012000
11 O -3.5730 -1.4700 -0.0290 O.3 1 DB06 -0.495100
12 C10 -4.8350 -0.8180 -0.1110 C.3 1 DB06 0.078800
13 C11 1.4030 -2.8620 -0.0190 C.3 1 DB06 -0.011500
14 C12 2.6630 -3.4580 0.6290 C.3 1 DB06 0.015600
15 N 2.6940 -4.9090 0.5800 N.am 1 DB06 -0.315200
16 C13 3.2740 -5.5810 -0.4710 C.2 1 DB06 0.209900
17 C14 3.3010 -7.0790 -0.3170 C.3 1 DB06 0.012100
18 O1 3.7520 -5.0240 -1.4540 O.2 1 DB06 -0.276100
19 H 3.4380 -1.0050 -0.0520 H 1 DB06 0.062000
20 H1 3.3070 1.4190 -0.0040 H 1 DB06 0.061800
21 H2 1.1350 2.5620 0.0280 H 1 DB06 0.062400
22 H3 -1.2810 2.5020 -0.0190 H 1 DB06 0.062500
23 H4 -3.3830 1.2970 -0.0630 H 1 DB06 0.065400
24 H5 -1.2880 -2.4390 -0.0020 H 1 DB06 0.066000
25 H6 -5.6120 -1.5880 -0.0760 H 1 DB06 0.066000
26 H7 -4.9370 -0.2820 -1.0610 H 1 DB06 0.066000
27 H8 -4.9960 -0.1480 0.7400 H 1 DB06 0.066000
28 H9 1.3420 -3.1730 -1.0700 H 1 DB06 0.032800
29 H10 0.5520 -3.3170 0.4990 H 1 DB06 0.032800
30 H11 2.7170 -3.1730 1.6860 H 1 DB06 0.046500
31 H12 3.5710 -3.0940 0.1390 H 1 DB06 0.046500
32 H13 2.2870 -5.4280 1.3470 H 1 DB06 0.148700
33 H14 2.8350 -7.4020 0.6170 H 1 DB06 0.032200
34 H15 4.3420 -7.4160 -0.3200 H 1 DB06 0.032200
35 H16 2.7640 -7.5350 -1.1530 H 1 DB06 0.032200
@<TRIPOS>BOND
1 1 2 ar
2 2 3 ar
3 3 6 ar
4 4 1 ar
5 4 13 1
6 5 6 ar
7 5 4 ar
8 6 7 ar
9 7 8 ar
10 8 9 ar
11 9 10 ar
12 9 11 1
13 10 5 ar
14 11 12 1
15 13 14 1
16 14 15 1
17 15 16 am
18 16 17 1
19 16 18 2
20 1 19 1
21 2 20 1
22 3 21 1
23 7 22 1
24 8 23 1
25 10 24 1
26 12 25 1
27 12 26 1
28 12 27 1
29 13 28 1
30 13 29 1
31 14 30 1
32 14 31 1
33 15 32 1
34 17 33 1
35 17 34 1
36 17 35 1
@<TRIPOS>SUBSTRUCTURE
1 DB06 1 TEMP 0 **** **** 0 ROOT
@<TRIPOS>MOLECULE
DB09216
30 31 1 0 0
SMALL
No Charge or Current Charge
@<TRIPOS>ATOM
1 C 4.3470 -2.2840 2.1590 C.3 1 DB09 -0.036600
2 C1 -1.4010 -2.5440 -2.1110 C.ar 1 DB09 -0.060900
3 C2 -0.9910 -1.3270 -1.5870 C.ar 1 DB09 -0.060000
4 C3 3.3560 1.2480 -0.1230 C.ar 1 DB09 -0.058600
5 C4 -0.7360 -3.7080 -1.7350 C.ar 1 DB09 -0.046000
6 C5 4.0540 1.3690 1.0670 C.ar 1 DB09 -0.043000
7 C6 0.1470 -1.2720 -0.7780 C.ar 1 DB09 -0.039700
8 C7 2.8650 0.0010 -0.4970 C.ar 1 DB09 -0.040200
9 C8 3.9070 -1.0500 1.4120 C.ar 1 DB09 -0.011000
10 C9 0.4040 -3.6410 -0.9080 C.ar 1 DB09 0.079900
11 C10 4.3580 0.2250 1.8110 C.ar 1 DB09 0.045600
12 C11 3.0120 -1.1260 0.3280 C.ar 1 DB09 0.035700
13 C12 0.9540 -2.4020 -0.5460 C.ar 1 DB09 0.045400
14 C13 0.9220 -4.9310 -0.3910 C.2 1 DB09 0.338600
15 Cl 5.2690 0.4600 3.2650 Cl 1 DB09 -0.083200
16 N 2.2080 -2.2920 0.1250 N.3 1 DB09 -0.313600
17 O 0.8430 -5.9820 -1.0030 O.2 1 DB09 -0.245100
18 O1 1.4170 -4.8400 0.8640 O.3 1 DB09 -0.477100
19 H 5.3930 -2.1900 2.4770 H 1 DB09 0.027900
20 H1 4.3330 -3.1670 1.5120 H 1 DB09 0.027900
21 H2 3.7180 -2.4640 3.0320 H 1 DB09 0.027900
22 H3 -2.2670 -2.5880 -2.7690 H 1 DB09 0.061800
23 H4 -1.5380 -0.4140 -1.8080 H 1 DB09 0.061800
24 H5 3.1540 2.1190 -0.7410 H 1 DB09 0.061900
25 H6 -1.1180 -4.6730 -2.0670 H 1 DB09 0.062600
26 H7 4.3770 2.3510 1.4010 H 1 DB09 0.063200
27 H8 0.3940 -0.3060 -0.3440 H 1 DB09 0.063600
28 H9 2.3270 -0.0680 -1.4400 H 1 DB09 0.063600
29 H10 2.8020 -3.1130 0.0010 H 1 DB09 0.152200
30 H11 1.2750 -3.9640 1.2840 H 1 DB09 0.295400
@<TRIPOS>BOND
1 3 2 ar
2 5 2 ar
3 6 4 ar
4 7 3 ar
5 8 4 ar
6 9 1 1
7 10 5 ar
8 11 6 ar
9 11 9 ar