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X9S.mol2
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@<TRIPOS>MOLECULE
X9S
79 85 1 0 0
SMALL
abcg2
@<TRIPOS>ATOM
1 C1 -15.9240 5.4140 -15.6010 cp 1 X9S -0.028000
2 C2 -16.3170 5.9390 -14.3670 ca 1 X9S -0.098000
3 C3 -15.3710 6.3730 -13.4590 ca 1 X9S -0.099000
4 C8 -16.9290 4.9260 -16.5590 cp 1 X9S 0.058000
5 C9 -18.1220 4.3350 -16.1360 ca 1 X9S -0.180000
6 C10 -19.0730 3.8800 -17.0460 ca 1 X9S 0.348900
7 C12 -16.7830 5.0170 -17.9470 ca 1 X9S 0.049400
8 C13 -17.8210 4.5230 -18.7580 ca 1 X9S 0.338500
9 C15 -16.1890 5.3670 -19.9680 cc 1 X9S 0.541400
10 C21 -14.1470 6.1880 -21.2530 cd 1 X9S -0.059300
11 C22 -12.7090 6.8710 -23.1900 c6 1 X9S 0.102300
12 C24 -14.0710 9.3240 -10.1920 cc 1 X9S 0.416500
13 N26 -14.7480 10.7740 -8.7510 nc 1 X9S -0.364300
14 C27 -14.4040 11.3440 -9.8660 cd 1 X9S 0.559300
15 C30 -15.0820 13.5430 -8.9160 c3 1 X9S -0.084767
16 C31 -13.0080 13.3120 -10.3010 c3 1 X9S -0.084767
17 C32 -15.2650 13.0910 -11.3720 c3 1 X9S -0.084767
18 C33 -13.5990 5.7830 -14.9700 ca 1 X9S -0.071300
19 C34 -14.0070 6.3050 -13.7400 ca 1 X9S -0.092300
20 C35 -12.9940 6.7430 -12.6970 c6 1 X9S 0.158000
21 C4 -14.5620 5.3490 -15.8790 ca 1 X9S -0.076000
22 N5 -13.4380 7.9250 -11.9860 ns 1 X9S -0.481900
23 C6 -13.7310 7.9520 -10.6840 c 1 X9S 0.536600
24 O7 -13.7420 7.0110 -9.9140 o 1 X9S -0.553100
25 N11 -18.9470 3.9640 -18.3680 nb 1 X9S -0.664000
26 N14 -17.4090 4.7590 -20.0380 na 1 X9S -0.418300
27 N16 -15.7910 5.5400 -18.7300 nd 1 X9S -0.596100
28 C17 -15.4680 5.7610 -21.1540 cc 1 X9S -0.265900
29 C18 -15.9510 5.8030 -22.4780 cc 1 X9S 0.260900
30 N19 -15.0260 6.2150 -23.3100 nd 1 X9S -0.519800
31 N20 -13.9470 6.4480 -22.5580 na 1 X9S 0.129800
32 O25 -14.5280 9.4430 -8.9610 os 1 X9S -0.042700
33 N28 -13.9690 10.4490 -10.8060 nd 1 X9S -0.717000
34 C29 -14.4480 12.8220 -10.1040 c3 1 X9S -0.071300
35 C36 -12.1450 5.6960 -15.3570 c6 1 X9S -0.033100
36 C37 -12.9250 8.0290 -24.1550 c6 1 X9S -0.122400
37 C38 -11.5590 8.5240 -24.6420 c6 1 X9S 0.154600
38 O39 -10.5760 7.5070 -24.6410 os 1 X9S -0.452000
39 C40 -11.1020 6.2530 -25.0120 c6 1 X9S 0.154600
40 C41 -12.0300 5.7060 -23.9210 c6 1 X9S -0.122400
41 C42 -11.6080 6.9770 -13.2890 c6 1 X9S -0.088400
42 C43 -11.2090 5.8010 -14.1640 c6 1 X9S -0.071400
43 H1 -17.3670 6.0260 -14.1180 ha 1 X9S 0.117000
44 H2 -15.7080 6.7800 -12.5140 ha 1 X9S 0.117000
45 H3 -18.3190 4.1990 -15.0810 ha 1 X9S 0.126000
46 H4 -19.9830 3.4200 -16.6780 h4 1 X9S 0.022100
47 H5 -12.0650 7.2150 -22.3790 h1 1 X9S 0.072700
48 H6 -14.5210 13.3810 -7.9950 hc 1 X9S 0.044144
49 H7 -15.0960 14.6160 -9.1130 hc 1 X9S 0.044144
50 H8 -16.1100 13.2200 -8.7510 hc 1 X9S 0.044144
51 H9 -12.4030 13.1370 -9.4100 hc 1 X9S 0.044144
52 H10 -12.5250 12.8180 -11.1450 hc 1 X9S 0.044144
53 H11 -13.0110 14.3850 -10.4990 hc 1 X9S 0.044144
54 H12 -15.2930 14.1640 -11.5660 hc 1 X9S 0.044144
55 H13 -14.8310 12.6040 -12.2440 hc 1 X9S 0.044144
56 H14 -16.2940 12.7440 -11.2620 hc 1 X9S 0.044144
57 H15 -12.9130 5.9440 -11.9550 h1 1 X9S 0.090700
58 H16 -14.2290 4.9370 -16.8230 ha 1 X9S 0.130000
59 H17 -13.4710 8.7940 -12.5020 hn 1 X9S 0.342500
60 H18 -17.9160 4.5060 -20.8720 hn 1 X9S 0.369000
61 H20 -16.9390 5.5600 -22.8430 h4 1 X9S 0.036100
62 H21 -12.8100 7.3880 -20.0880 hc 1 X9S 0.064700
63 H22 -13.4370 5.9630 -19.2690 hc 1 X9S 0.064700
64 H23 -12.1820 5.7950 -20.5000 hc 1 X9S 0.064700
65 H24 -11.9690 4.7670 -15.9040 hc 1 X9S 0.051200
66 H25 -11.9230 6.5050 -16.0610 hc 1 X9S 0.051200
67 H26 -13.4600 8.8470 -23.6710 hc 1 X9S 0.065950
68 H27 -13.5390 7.6940 -24.9920 hc 1 X9S 0.065950
69 H28 -11.1850 9.3090 -23.9820 h1 1 X9S 0.050200
70 H29 -11.6630 8.9590 -25.6450 h1 1 X9S 0.050200
71 H30 -11.6410 6.3240 -25.9660 h1 1 X9S 0.050200
72 H31 -10.2590 5.5810 -25.1720 h1 1 X9S 0.050200
73 H32 -12.7850 5.0660 -24.3810 hc 1 X9S 0.065950
74 H33 -11.4800 5.0940 -23.2040 hc 1 X9S 0.065950
75 H34 -10.8960 7.1230 -12.4750 hc 1 X9S 0.050700
76 H35 -11.6110 7.8960 -13.8840 hc 1 X9S 0.050700
77 H36 -11.2420 4.8780 -13.5770 hc 1 X9S 0.048700
78 H37 -10.1800 5.9160 -14.5070 hc 1 X9S 0.048700
79 C23 -13.0850 6.3400 -20.2240 c3 1 X9S -0.044800
@<TRIPOS>BOND
1 1 2 ar
2 1 4 1
3 1 21 ar
4 2 3 ar
5 2 43 1
6 3 19 ar
7 3 44 1
8 4 5 ar
9 4 7 ar
10 5 6 ar
11 5 45 1
12 6 25 ar
13 6 46 1
14 7 8 ar
15 7 27 1
16 8 25 ar
17 8 26 1
18 9 26 1
19 9 27 2
20 9 28 1
21 10 28 2
22 10 31 1
23 10 79 1
24 11 31 1
25 11 36 1
26 11 40 1
27 11 47 1
28 12 23 1
29 12 32 1
30 12 33 2
31 13 14 2
32 13 32 1
33 14 33 1
34 14 34 1
35 15 34 1
36 15 48 1
37 15 49 1
38 15 50 1
39 16 34 1
40 16 51 1
41 16 52 1
42 16 53 1
43 17 34 1
44 17 54 1
45 17 55 1
46 17 56 1
47 18 19 ar
48 18 21 ar
49 18 35 1
50 19 20 1
51 20 22 1
52 20 41 1
53 20 57 1
54 21 58 1
55 22 23 1
56 22 59 1
57 23 24 2
58 26 60 1
59 28 29 1
60 29 30 2
61 29 61 1
62 30 31 1
63 35 42 1
64 35 65 1
65 35 66 1
66 36 37 1
67 36 67 1
68 36 68 1
69 37 38 1
70 37 69 1
71 37 70 1
72 38 39 1
73 39 40 1
74 39 71 1
75 39 72 1
76 40 73 1
77 40 74 1
78 41 42 1
79 41 75 1
80 41 76 1
81 42 77 1
82 42 78 1
83 62 79 1
84 63 79 1
85 64 79 1
@<TRIPOS>SUBSTRUCTURE
1 X9S 1 TEMP 0 **** **** 0 ROOT