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AZD9291.mol2
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@<TRIPOS>MOLECULE
A:6JWL
72 75 1 0 1
SMALL
NO_CHARGES
****
Generated from the CSD
@<TRIPOS>ATOM
1 C13 -47.0936 -3.8091 -13.4034 C.3 1 YY31101 0.0000
2 N2 -47.0086 -2.7311 -14.3695 N.3 1 YY31101 0.0000
3 C12 -45.9115 -3.0021 -15.2755 C.3 1 YY31101 0.0000
4 C11 -46.7746 -1.4560 -13.7005 C.3 1 YY31101 0.0000
5 C10 -47.4726 -0.3070 -14.4355 C.3 1 YY31101 0.0000
6 N1 -48.9046 -0.5000 -14.3475 N.pl3 1 YY31101 0.0000
7 C28 -49.4387 -1.1750 -13.1824 C.3 1 YY31101 0.0000
8 C3 -50.4137 1.1840 -15.2065 C.ar 1 YY31101 0.0000
9 C4 -51.2787 1.6321 -16.1655 C.ar 1 YY31101 0.0000
10 O1 -51.9027 2.8521 -16.0285 O.3 1 YY31101 0.0000
11 C14 -51.6957 3.4241 -14.7895 C.3 1 YY31101 0.0000
12 C2 -49.8087 -0.0340 -15.3855 C.ar 1 YY31101 0.0000
13 C1 -50.0827 -0.7970 -16.5066 C.ar 1 YY31101 0.0000
14 N -49.4027 -2.0741 -16.6096 N.am 1 YY31101 0.0000
15 C7 -49.6557 -3.0691 -17.6256 C.2 1 YY31101 0.0000
16 O -50.4457 -2.8851 -18.4616 O.2 1 YY31101 0.0000
17 C8 -48.8456 -4.3581 -17.5956 C.3 1 YY31101 0.0000
18 C9 -49.6517 -5.6372 -17.7846 C.3 1 YY31101 0.0000
19 C6 -50.9617 -0.3360 -17.4786 C.ar 1 YY31101 0.0000
20 C5 -51.5537 0.9000 -17.2826 C.ar 1 YY31101 0.0000
21 N3 -52.4998 1.5241 -18.1876 N.pl3 1 YY31101 0.0000
22 C15 -52.4578 1.3800 -19.6177 C.ar 1 YY31101 0.0000
23 N5 -51.5097 0.6790 -20.1647 N.ar 1 YY31101 0.0000
24 N4 -53.3928 1.9621 -20.3097 N.ar 1 YY31101 0.0000
25 C16 -53.4318 1.8691 -21.6127 C.ar 1 YY31101 0.0000
26 C17 -52.4518 1.1400 -22.2417 C.ar 1 YY31101 0.0000
27 C18 -51.4837 0.5540 -21.4637 C.ar 1 YY31101 0.0000
28 C19 -50.3887 -0.2730 -22.1187 C.2 1 YY31101 0.0000
29 C26 -49.1556 -0.6420 -21.5447 C.ar 1 YY31101 0.0000
30 C25 -48.5396 -0.3950 -20.3087 C.ar 1 YY31101 0.0000
31 C24 -47.2806 -0.9140 -20.0517 C.ar 1 YY31101 0.0000
32 C23 -46.6356 -1.6751 -21.0187 C.ar 1 YY31101 0.0000
33 C22 -47.2446 -1.9131 -22.2327 C.ar 1 YY31101 0.0000
34 C21 -48.5256 -1.3830 -22.4878 C.ar 1 YY31101 0.0000
35 N6 -49.3076 -1.4780 -23.5728 N.pl3 1 YY31101 0.0000
36 C27 -48.9656 -2.1931 -24.7758 C.3 1 YY31101 0.0000
37 C20 -50.4267 -0.8280 -23.3788 C.2 1 YY31101 0.0000
38 H1282 -51.2463 -0.7410 -24.0905 H 1 YY31101 0.0000
39 H1286 -48.6942 -2.2848 -15.9139 H 1 YY31101 0.0000
40 H1287 -48.3421 -4.4169 -16.6318 H 1 YY31101 0.0000
41 H1288 -48.1031 -4.3077 -18.3906 H 1 YY31101 0.0000
42 H1291 -52.4429 1.0302 -23.3252 H 1 YY31101 0.0000
43 H1294 -45.7035 -1.2610 -13.6727 H 1 YY31101 0.0000
44 H1295 -47.1597 -1.5128 -12.6834 H 1 YY31101 0.0000
45 H1306 -47.2682 -4.7498 -13.9236 H 1 YY31101 0.0000
46 H1307 -47.9158 -3.6164 -12.7159 H 1 YY31101 0.0000
47 H1308 -46.1605 -3.8708 -12.8453 H 1 YY31101 0.0000
48 H1309 -48.6222 -1.4507 -12.5166 H 1 YY31101 0.0000
49 H1310 -49.9709 -2.0722 -13.4949 H 1 YY31101 0.0000
50 H1311 -50.1243 -0.5097 -12.6599 H 1 YY31101 0.0000
51 H1316 -46.0900 -3.9453 -15.7897 H 1 YY31101 0.0000
52 H1317 -44.9823 -3.0664 -14.7114 H 1 YY31101 0.0000
53 H1318 -45.8375 -2.1984 -16.0066 H 1 YY31101 0.0000
54 H1319 -50.2092 1.7814 -14.3192 H 1 YY31101 0.0000
55 H1321 -50.1543 -5.6101 -18.7503 H 1 YY31101 0.0000
56 H1322 -48.9834 -6.4962 -17.7471 H 1 YY31101 0.0000
57 H1323 -50.3934 -5.7194 -16.9915 H 1 YY31101 0.0000
58 H1324 -52.0840 2.7638 -14.0154 H 1 YY31101 0.0000
59 H1325 -52.2111 4.3823 -14.7413 H 1 YY31101 0.0000
60 H1326 -50.6288 3.5776 -14.6342 H 1 YY31101 0.0000
61 H1327 -53.2358 2.0970 -17.7874 H 1 YY31101 0.0000
62 H1331 -49.0489 0.2024 -19.5539 H 1 YY31101 0.0000
63 H1332 -45.6467 -2.0845 -20.8174 H 1 YY31101 0.0000
64 H1335 -46.7380 -2.5080 -22.9913 H 1 YY31101 0.0000
65 H1336 -48.8006 -3.2432 -24.5395 H 1 YY31101 0.0000
66 H1337 -49.7799 -2.1062 -25.4937 H 1 YY31101 0.0000
67 H1338 -48.0579 -1.7703 -25.2037 H 1 YY31101 0.0000
68 H1342 -46.7979 -0.7258 -19.0938 H 1 YY31101 0.0000
69 H1343 -47.1673 -0.3019 -15.4808 H 1 YY31101 0.0000
70 H1344 -47.2018 0.6413 -13.9736 H 1 YY31101 0.0000
71 H1345 -51.1782 -0.9281 -18.3665 H 1 YY31101 0.0000
72 H1347 -54.2200 2.3564 -22.1846 H 1 YY31101 0.0000
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 8 9 ar
8 9 10 1
9 10 11 1
10 6 12 1
11 8 12 ar
12 12 13 ar
13 13 14 1
14 14 15 am
15 15 16 2
16 15 17 1
17 17 18 1
18 13 19 ar
19 9 20 ar
20 19 20 ar
21 20 21 1
22 21 22 1
23 22 23 ar
24 22 24 ar
25 24 25 ar
26 25 26 ar
27 23 27 ar
28 26 27 ar
29 27 28 1
30 28 29 1
31 29 30 ar
32 30 31 ar
33 31 32 ar
34 32 33 ar
35 29 34 ar
36 33 34 ar
37 34 35 1
38 35 36 1
39 28 37 2
40 35 37 1
41 37 38 1
42 14 39 1
43 17 40 1
44 17 41 1
45 26 42 1
46 4 43 1
47 4 44 1
48 1 45 1
49 1 46 1
50 1 47 1
51 7 48 1
52 7 49 1
53 7 50 1
54 3 51 1
55 3 52 1
56 3 53 1
57 8 54 1
58 18 55 1
59 18 56 1
60 18 57 1
61 11 58 1
62 11 59 1
63 11 60 1
64 21 61 1
65 30 62 1
66 32 63 1
67 33 64 1
68 36 65 1
69 36 66 1
70 36 67 1
71 31 68 1
72 5 69 1
73 5 70 1
74 19 71 1
75 25 72 1
@<TRIPOS>SUBSTRUCTURE
1 YY31101 1 GROUP 0 A YY3 0
@<TRIPOS>SET
CCDC_LIGAND STATIC ATOMS
72 1 2 3 4 5 6 7 8 9 \
10 11 12 13 14 15 16 17 18 19 \
20 21 22 23 24 25 26 27 28 29 \
30 31 32 33 34 35 36 37 38 39 \
40 41 42 43 44 45 46 47 48 49 \
50 51 52 53 54 55 56 57 58 59 \
60 61 62 63 64 65 66 67 68 69 \
70 71 72