@<TRIPOS>MOLECULE
FDBD00218
51 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6461 0.7684 -2.4420 O.2 1 UNK -0.2961
2 N 2.7800 0.5835 0.5632 N.4 1 UNK 0.2329
3 C -0.3242 0.3056 -0.0451 C.3 1 UNK 0.0837
4 C1 0.4024 1.1113 1.0980 C.3 1 UNK 0.0105
5 C2 1.8198 1.6634 0.7976 C.3 1 UNK -0.0227
6 C3 -1.7767 -0.1133 0.3500 C.ar 1 UNK -0.0296
7 C4 0.5293 -0.9616 -0.3341 C.ar 1 UNK -0.0296
8 C5 -0.5306 1.2304 -1.3034 C.2 1 UNK 0.1480
9 C6 2.3222 2.5073 1.9726 C.3 1 UNK -0.0215
10 C7 -0.7159 2.7298 -1.0694 C.3 1 UNK 0.0042
11 C8 -2.4936 -0.8250 -0.5619 C.ar 1 UNK -0.0573
12 C9 0.2146 -2.1053 0.3400 C.ar 1 UNK -0.0573
13 C10 -2.2250 0.2627 1.5786 C.ar 1 UNK -0.0573
14 C11 1.5401 -0.8514 -1.2436 C.ar 1 UNK -0.0573
15 C12 2.9024 -0.2568 1.7532 C.3 1 UNK -0.0431
16 C13 4.0820 1.1317 0.1870 C.3 1 UNK -0.0431
17 C14 -1.5765 3.3841 -2.1381 C.3 1 UNK -0.0585
18 C15 -3.7905 -1.1986 -0.2094 C.ar 1 UNK -0.0615
19 C16 0.9806 -3.2420 0.0811 C.ar 1 UNK -0.0615
20 C17 -3.5218 -0.1109 1.9311 C.ar 1 UNK -0.0615
21 C18 2.3059 -1.9881 -1.5026 C.ar 1 UNK -0.0615
22 C19 -4.3045 -0.8416 1.0372 C.ar 1 UNK -0.0617
23 C20 2.0262 -3.1834 -0.8402 C.ar 1 UNK -0.0617
24 H 2.4385 0.0066 -0.2056 H 1 UNK 0.2030
25 H1 0.4845 0.4622 1.9447 H 1 UNK 0.0336
26 H2 -0.2028 1.9815 1.2440 H 1 UNK 0.0336
27 H3 1.7428 2.2621 -0.0859 H 1 UNK 0.0849
28 H4 2.3935 1.8947 2.8470 H 1 UNK 0.0284
29 H5 1.6377 3.3095 2.1540 H 1 UNK 0.0284
30 H6 3.2864 2.9074 1.7378 H 1 UNK 0.0284
31 H7 0.2460 3.1984 -1.0691 H 1 UNK 0.0339
32 H8 -1.2141 2.8531 -0.1305 H 1 UNK 0.0339
33 H9 -2.0933 -1.0785 -1.4787 H 1 UNK 0.0621
34 H10 -0.5632 -2.1286 1.0179 H 1 UNK 0.0621
35 H11 -1.6286 0.8033 2.2245 H 1 UNK 0.0621
36 H12 1.7315 0.0420 -1.7234 H 1 UNK 0.0621
37 H13 3.2602 0.3331 2.5711 H 1 UNK 0.0777
38 H14 3.5913 -1.0521 1.5589 H 1 UNK 0.0777
39 H15 1.9453 -0.6664 2.0006 H 1 UNK 0.0777
40 H16 4.4561 1.7407 0.9833 H 1 UNK 0.0777
41 H17 3.9771 1.7253 -0.6970 H 1 UNK 0.0777
42 H18 4.7657 0.3303 -0.0006 H 1 UNK 0.0777
43 H19 -1.1034 3.2772 -3.0919 H 1 UNK 0.0234
44 H20 -1.6953 4.4235 -1.9134 H 1 UNK 0.0234
45 H21 -2.5365 2.9122 -2.1613 H 1 UNK 0.0234
46 H22 -4.3696 -1.7391 -0.8708 H 1 UNK 0.0618
47 H23 0.7737 -4.1263 0.5712 H 1 UNK 0.0618
48 H24 -3.9022 0.1533 2.8533 H 1 UNK 0.0618
49 H25 3.0795 -1.9448 -2.1843 H 1 UNK 0.0618
50 H26 -5.2639 -1.1181 1.2981 H 1 UNK 0.0618
51 H27 2.5929 -4.0244 -1.0318 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 2
2 2 5 1
3 2 15 1
4 2 16 1
5 3 4 1
6 3 6 1
7 3 7 1
8 3 8 1
9 4 5 1
10 5 9 1
11 6 11 ar
12 6 13 ar
13 7 12 ar
14 7 14 ar
15 8 10 1
16 10 17 1
17 11 18 ar
18 12 19 ar
19 13 20 ar
20 14 21 ar
21 18 22 ar
22 19 23 ar
23 20 22 ar
24 21 23 ar
25 2 24 1
26 4 25 1
27 4 26 1
28 5 27 1
29 9 28 1
30 9 29 1
31 9 30 1
32 10 31 1
33 10 32 1
34 11 33 1
35 12 34 1
36 13 35 1
37 14 36 1
38 15 37 1
39 15 38 1
40 15 39 1
41 16 40 1
42 16 41 1
43 16 42 1
44 17 43 1
45 17 44 1
46 17 45 1
47 18 46 1
48 19 47 1
49 20 48 1
50 21 49 1
51 22 50 1
52 23 51 1