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fda_50.mol2
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fda_50.mol2
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# Mol2 written by MVD (www.molegro.com)
@<TRIPOS>MOLECULE
ZINC00491073
42 45 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -0.0178 1.4648 0.0101 C.3 1 LIG40 0.0000
2 N1 0.0021 -0.0041 0.0020 N.3 1 LIG40 0.0000
3 C2 -1.3487 -0.4766 -0.1051 C.3 1 LIG40 0.0000
4 C3 -1.4957 -1.8208 -0.7552 C.3 1 LIG40 0.0000
5 C4 -1.1986 -2.9607 0.1979 C.3 1 LIG40 0.0000
6 C5 -2.0769 -2.9074 1.4042 C.2 1 LIG40 0.0000
7 C6 -2.9213 -3.8188 1.7532 C.2 1 LIG40 0.0000
8 C7 -3.1380 -5.0863 0.9901 C.3 1 LIG40 0.0000
9 C8 -2.6198 -4.9844 -0.4299 C.3 1 LIG40 0.0000
10 C9 -1.2869 -4.2969 -0.5425 C.3 1 LIG40 0.0000
11 O1 -0.2232 -5.0787 0.0155 O.3 1 LIG40 0.0000
12 C10 0.7233 -4.2458 0.5013 C.ar 1 LIG40 0.0000
13 C11 0.2527 -2.9329 0.6428 C.ar 1 LIG40 0.0000
14 C12 1.0216 -1.9269 1.1409 C.ar 1 LIG40 0.0000
15 C13 2.3121 -2.2785 1.5668 C.ar 1 LIG40 0.0000
16 C14 2.7995 -3.5564 1.4290 C.ar 1 LIG40 0.0000
17 C15 2.0296 -4.5760 0.8827 C.ar 1 LIG40 0.0000
18 O2 2.5209 -5.8345 0.7267 O.3 1 LIG40 0.0000
19 C16 3.8668 -6.0626 1.1493 C.3 1 LIG40 0.0000
20 C17 0.7068 -0.4603 1.1832 C.3 1 LIG40 0.0000
21 O3 -2.4591 -6.1527 1.6564 O.3 1 LIG40 0.0000
22 H1 1.0171 1.7971 0.0920 H 1 LIG40 0.0000
23 H2 -0.4724 1.7825 -0.9282 H 1 LIG40 0.0000
24 H3 -0.6110 1.7707 0.8718 H 1 LIG40 0.0000
25 H4 -1.8492 0.2431 -0.7529 H 1 LIG40 0.0000
26 H5 -1.7445 -0.5317 0.9090 H 1 LIG40 0.0000
27 H6 -0.7779 -1.8708 -1.5740 H 1 LIG40 0.0000
28 H7 -2.5259 -1.9182 -1.0977 H 1 LIG40 0.0000
29 H8 -1.9985 -2.0270 2.0420 H 1 LIG40 0.0000
30 H9 -3.5101 -3.6553 2.6558 H 1 LIG40 0.0000
31 H10 -4.2108 -5.2744 0.9462 H 1 LIG40 0.0000
32 H11 -3.3377 -4.3968 -1.0022 H 1 LIG40 0.0000
33 H12 -2.4871 -6.0007 -0.8009 H 1 LIG40 0.0000
34 H13 -1.1889 -4.1501 -1.6181 H 1 LIG40 0.0000
35 H14 2.9460 -1.5162 2.0198 H 1 LIG40 0.0000
36 H15 3.8158 -3.7755 1.7566 H 1 LIG40 0.0000
37 H16 4.0893 -7.1113 0.9523 H 1 LIG40 0.0000
38 H17 4.5016 -5.3969 0.5646 H 1 LIG40 0.0000
39 H18 3.9100 -5.8323 2.2138 H 1 LIG40 0.0000
40 H19 0.0388 -0.2868 2.0268 H 1 LIG40 0.0000
41 H20 1.6351 0.1061 1.2572 H 1 LIG40 0.0000
42 H21 -2.8329 -6.1951 2.6152 H 1 LIG40 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 22 1
3 1 23 1
4 1 24 1
5 2 3 1
6 2 20 1
7 3 4 1
8 3 25 1
9 3 26 1
10 4 5 1
11 4 27 1
12 4 28 1
13 5 6 1
14 5 10 1
15 5 13 1
16 6 7 2
17 6 29 1
18 7 8 1
19 7 30 1
20 8 9 1
21 8 21 1
22 8 31 1
23 9 10 1
24 9 32 1
25 9 33 1
26 10 11 1
27 10 34 1
28 11 12 1
29 12 13 ar
30 12 17 ar
31 13 14 ar
32 14 15 ar
33 14 20 1
34 15 16 ar
35 15 35 1
36 16 17 ar
37 16 36 1
38 17 18 1
39 18 19 1
40 19 37 1
41 19 38 1
42 19 39 1
43 20 40 1
44 20 41 1
45 21 42 1
@<TRIPOS>SUBSTRUCTURE
1 LIG40 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
ZINC03817234
78 82 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 0.2988 -3.3187 1.4451 C.3 1 LIG11 0.0000
2 C2 0.1387 -2.0700 0.6168 C.ar 1 LIG11 0.0000
3 N1 0.1712 -1.9964 -0.6859 N.ar 1 LIG11 0.0000
4 N2 -0.0007 -0.7766 -1.0551 N.ar 1 LIG11 0.0000
5 C3 -0.1508 -0.0166 -0.0046 C.ar 1 LIG11 0.0000
6 N3 -0.0717 -0.8165 1.0862 N.pl3 1 LIG11 0.0000
7 C4 -0.1871 -0.4084 2.4885 C.3 1 LIG11 0.0000
8 C5 -1.5587 0.2314 2.7216 C.3 1 LIG11 0.0000
9 C6 -1.6116 0.7876 4.1535 C.3 1 LIG11 0.0000
10 C7 -1.0997 -0.3154 5.1084 C.3 1 LIG11 0.0000
11 C8 0.4273 -0.1040 5.1739 C.3 1 LIG11 0.0000
12 C9 0.6992 1.1076 4.2527 C.3 1 LIG11 0.0000
13 C10 0.9167 0.6008 2.8177 C.3 1 LIG11 0.0000
14 N4 -0.5952 1.8695 4.2439 N.3 1 LIG11 0.0000
15 C11 -0.7568 2.6282 5.4914 C.3 1 LIG11 0.0000
16 C12 0.2170 3.8082 5.5005 C.3 1 LIG11 0.0000
17 C13 0.0487 4.5984 6.7998 C.3 1 LIG11 0.0000
18 C14 1.0897 5.6861 6.8646 C.ar 1 LIG11 0.0000
19 C15 0.9009 6.8659 6.1694 C.ar 1 LIG11 0.0000
20 C16 1.8557 7.8636 6.2289 C.ar 1 LIG11 0.0000
21 C17 2.9993 7.6818 6.9840 C.ar 1 LIG11 0.0000
22 C18 3.1877 6.5024 7.6800 C.ar 1 LIG11 0.0000
23 C19 2.2308 5.5064 7.6239 C.ar 1 LIG11 0.0000
24 N5 -1.2874 5.1983 6.8369 N.am 1 LIG11 0.0000
25 C20 -1.8594 5.4968 8.0201 C.2 1 LIG11 0.0000
26 O1 -1.2681 5.2688 9.0542 O.2 1 LIG11 0.0000
27 C21 -3.2337 6.1139 8.0583 C.3 1 LIG11 0.0000
28 C22 -3.2147 7.4482 7.3098 C.3 1 LIG11 0.0000
29 C23 -4.6100 8.0747 7.3486 C.3 1 LIG11 0.0000
30 C24 -5.0225 8.3114 8.8028 C.3 1 LIG11 0.0000
31 C25 -5.0416 6.9771 9.5512 C.3 1 LIG11 0.0000
32 C26 -3.6463 6.3506 9.5125 C.3 1 LIG11 0.0000
33 F1 -4.1064 9.1752 9.4127 F 1 LIG11 0.0000
34 F2 -6.2984 8.8843 8.8382 F 1 LIG11 0.0000
35 C27 -0.3760 1.4734 -0.0051 C.3 1 LIG11 0.0000
36 C28 0.8057 2.1676 -0.6853 C.3 1 LIG11 0.0000
37 C29 -1.6634 1.7944 -0.7670 C.3 1 LIG11 0.0000
38 H1 0.2189 -3.0202 2.4904 H 1 LIG11 0.0000
39 H2 -0.5027 -3.9982 1.1554 H 1 LIG11 0.0000
40 H3 1.2817 -3.7299 1.2150 H 1 LIG11 0.0000
41 H4 -0.0820 -1.2809 3.1334 H 1 LIG11 0.0000
42 H5 -2.3392 -0.5177 2.5882 H 1 LIG11 0.0000
43 H6 -1.7162 1.0370 2.0044 H 1 LIG11 0.0000
44 H7 -2.6201 1.1220 4.3969 H 1 LIG11 0.0000
45 H8 -1.3559 -1.3131 4.7520 H 1 LIG11 0.0000
46 H9 -1.5601 -0.2442 6.0938 H 1 LIG11 0.0000
47 H10 0.9722 -0.9905 4.8493 H 1 LIG11 0.0000
48 H11 0.7684 0.0755 6.1935 H 1 LIG11 0.0000
49 H12 1.5598 1.6896 4.5825 H 1 LIG11 0.0000
50 H13 0.8761 1.4352 2.1175 H 1 LIG11 0.0000
51 H14 1.8940 0.1259 2.7312 H 1 LIG11 0.0000
52 H15 -0.5247 1.9604 6.3210 H 1 LIG11 0.0000
53 H16 -1.7885 2.9693 5.5771 H 1 LIG11 0.0000
54 H17 0.0084 4.4579 4.6505 H 1 LIG11 0.0000
55 H18 1.2392 3.4362 5.4313 H 1 LIG11 0.0000
56 H19 0.1699 3.9283 7.6509 H 1 LIG11 0.0000
57 H20 -0.0009 7.0094 5.5743 H 1 LIG11 0.0000
58 H21 1.7069 8.7937 5.6804 H 1 LIG11 0.0000
59 H22 3.7524 8.4684 7.0306 H 1 LIG11 0.0000
60 H23 4.0908 6.3578 8.2730 H 1 LIG11 0.0000
61 H24 2.3760 4.5793 8.1784 H 1 LIG11 0.0000
62 H25 -1.7896 5.3919 5.9587 H 1 LIG11 0.0000
63 H26 -3.9474 5.4410 7.5831 H 1 LIG11 0.0000
64 H27 -2.9209 7.2795 6.2738 H 1 LIG11 0.0000
65 H28 -2.5009 8.1212 7.7849 H 1 LIG11 0.0000
66 H29 -5.3238 7.4018 6.8734 H 1 LIG11 0.0000
67 H30 -4.5964 9.0253 6.8154 H 1 LIG11 0.0000
68 H31 -5.7553 6.3042 9.0760 H 1 LIG11 0.0000
69 H32 -5.3355 7.1458 10.5872 H 1 LIG11 0.0000
70 H33 -2.9326 7.0235 9.9878 H 1 LIG11 0.0000
71 H34 -3.6599 5.4000 10.0456 H 1 LIG11 0.0000
72 H35 -0.4636 1.8279 1.0219 H 1 LIG11 0.0000
73 H36 0.6020 3.2382 -0.6635 H 1 LIG11 0.0000
74 H37 1.6975 1.9131 -0.1126 H 1 LIG11 0.0000
75 H38 0.8560 1.7853 -1.7048 H 1 LIG11 0.0000
76 H39 -1.7867 2.8771 -0.7425 H 1 LIG11 0.0000
77 H40 -1.5326 1.4243 -1.7839 H 1 LIG11 0.0000
78 H41 -2.4754 1.2823 -0.2507 H 1 LIG11 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 38 1
3 1 39 1
4 1 40 1
5 2 3 ar
6 2 6 ar
7 3 4 ar
8 4 5 ar
9 5 6 ar
10 5 35 1
11 6 7 1
12 7 8 1
13 7 13 1
14 7 41 1
15 8 9 1
16 8 42 1
17 8 43 1
18 9 10 1
19 9 14 1
20 9 44 1
21 10 11 1
22 10 45 1
23 10 46 1
24 11 12 1
25 11 47 1
26 11 48 1
27 12 13 1
28 12 14 1
29 12 49 1
30 13 50 1
31 13 51 1
32 14 15 1
33 15 16 1
34 15 52 1
35 15 53 1
36 16 17 1
37 16 54 1
38 16 55 1
39 17 18 1
40 17 24 1
41 17 56 1
42 18 19 ar
43 18 23 ar
44 19 20 ar
45 19 57 1
46 20 21 ar
47 20 58 1
48 21 22 ar
49 21 59 1
50 22 23 ar
51 22 60 1
52 23 61 1
53 24 25 am
54 24 62 1
55 25 26 2
56 25 27 1
57 27 28 1
58 27 32 1
59 27 63 1
60 28 29 1
61 28 64 1
62 28 65 1
63 29 30 1
64 29 66 1
65 29 67 1
66 30 31 1
67 30 33 1
68 30 34 1
69 31 32 1
70 31 68 1
71 31 69 1
72 32 70 1
73 32 71 1
74 35 36 1
75 35 37 1
76 35 72 1
77 36 73 1
78 36 74 1
79 36 75 1
80 37 76 1
81 37 77 1
82 37 78 1
@<TRIPOS>SUBSTRUCTURE
1 LIG11 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
ZINC04175630
63 67 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 11.0454 1.9280 6.3220 C.ar 1 LIG85 0.0000
2 C2 10.4759 2.8829 5.4924 C.ar 1 LIG85 0.0000
3 C3 9.4164 2.5541 4.6728 C.ar 1 LIG85 0.0000
4 C4 8.9158 1.2607 4.6773 C.ar 1 LIG85 0.0000
5 C5 9.4890 0.2899 5.5149 C.ar 1 LIG85 0.0000
6 C6 10.5617 0.6392 6.3389 C.ar 1 LIG85 0.0000
7 N1 8.8050 -0.8667 5.3112 N.ar 1 LIG85 0.0000
8 C7 7.8647 -0.6704 4.4241 C.ar 1 LIG85 0.0000
9 N2 7.8921 0.6243 3.9961 N.pl3 1 LIG85 0.0000
10 C8 7.0002 1.2305 3.0046 C.3 1 LIG85 0.0000
11 C9 7.1484 0.4987 1.6678 C.3 1 LIG85 0.0000
12 C10 6.1708 1.0965 0.6534 C.3 1 LIG85 0.0000
13 C11 4.6188 1.6951 2.4156 C.3 1 LIG85 0.0000
14 C12 5.5501 1.1152 3.4826 C.3 1 LIG85 0.0000
15 C13 3.8224 1.3983 0.1488 C.3 1 LIG85 0.0000
16 C14 2.4128 1.0143 0.6032 C.3 1 LIG85 0.0000
17 C15 1.3969 1.4698 -0.4463 C.3 1 LIG85 0.0000
18 C16 -0.0127 1.0858 0.0080 C.3 1 LIG85 0.0000
19 C17 -1.0003 1.4234 -1.0791 C.ar 1 LIG85 0.0000
20 C18 -1.0227 2.6948 -1.6214 C.ar 1 LIG85 0.0000
21 C19 -1.9246 3.0041 -2.6217 C.ar 1 LIG85 0.0000
22 C20 -2.8132 2.0431 -3.0734 C.ar 1 LIG85 0.0000
23 C21 -2.7934 0.7715 -2.5258 C.ar 1 LIG85 0.0000
24 C22 -1.8870 0.4630 -1.5293 C.ar 1 LIG85 0.0000
25 F1 -3.6985 2.3457 -4.0480 F 1 LIG85 0.0000
26 C23 -0.3626 1.8493 1.2593 C.ar 1 LIG85 0.0000
27 C24 -0.2194 3.2239 1.2925 C.ar 1 LIG85 0.0000
28 C25 -0.5445 3.9256 2.4378 C.ar 1 LIG85 0.0000
29 C26 -1.0039 3.2502 3.5559 C.ar 1 LIG85 0.0000
30 C27 -1.1419 1.8729 3.5232 C.ar 1 LIG85 0.0000
31 C28 -0.8212 1.1739 2.3750 C.ar 1 LIG85 0.0000
32 F2 -1.3176 3.9346 4.6776 F 1 LIG85 0.0000
33 O1 6.9952 -1.6127 3.9925 O.3 1 LIG85 0.0000
34 N3 4.7922 0.9319 1.1612 N.3 1 LIG85 0.0000
35 H1 11.8822 2.2002 6.9653 H 1 LIG85 0.0000
36 H2 10.8683 3.8998 5.4882 H 1 LIG85 0.0000
37 H3 8.9736 3.3090 4.0231 H 1 LIG85 0.0000
38 H4 11.0142 -0.1062 6.9930 H 1 LIG85 0.0000
39 H5 7.2624 2.2810 2.8787 H 1 LIG85 0.0000
40 H6 6.9301 -0.5604 1.8048 H 1 LIG85 0.0000
41 H7 8.1687 0.6114 1.3011 H 1 LIG85 0.0000
42 H8 6.2653 0.6103 -0.3176 H 1 LIG85 0.0000
43 H9 6.3686 2.1620 0.5362 H 1 LIG85 0.0000
44 H10 4.8331 2.7488 2.2373 H 1 LIG85 0.0000
45 H11 3.5825 1.5946 2.7383 H 1 LIG85 0.0000
46 H12 5.4272 1.6680 4.4139 H 1 LIG85 0.0000
47 H13 5.3035 0.0669 3.6512 H 1 LIG85 0.0000
48 H14 3.9152 2.4765 0.0183 H 1 LIG85 0.0000
49 H15 4.0508 0.9092 -0.7982 H 1 LIG85 0.0000
50 H16 2.1935 1.4979 1.5551 H 1 LIG85 0.0000
51 H17 2.3516 -0.0674 0.7227 H 1 LIG85 0.0000
52 H18 1.6162 0.9862 -1.3982 H 1 LIG85 0.0000
53 H19 1.4581 2.5515 -0.5657 H 1 LIG85 0.0000
54 H20 -0.0496 0.0159 0.2129 H 1 LIG85 0.0000
55 H21 -0.3287 3.4536 -1.2599 H 1 LIG85 0.0000
56 H22 -1.9365 4.0042 -3.0550 H 1 LIG85 0.0000
57 H23 -3.4924 0.0141 -2.8806 H 1 LIG85 0.0000
58 H24 -1.8712 -0.5380 -1.0981 H 1 LIG85 0.0000
59 H25 0.1501 3.7545 0.4150 H 1 LIG85 0.0000
60 H26 -0.4393 5.0103 2.4610 H 1 LIG85 0.0000
61 H27 -1.5034 1.3402 4.4028 H 1 LIG85 0.0000
62 H28 -0.9299 0.0896 2.3490 H 1 LIG85 0.0000
63 H29 7.2229 -2.4841 4.4923 H 1 LIG85 0.0000
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 1 35 1
4 2 3 ar
5 2 36 1
6 3 4 ar
7 3 37 1
8 4 5 ar
9 4 9 ar
10 5 6 ar
11 5 7 ar
12 6 38 1
13 7 8 ar
14 8 9 ar
15 8 33 1
16 9 10 1
17 10 11 1
18 10 14 1
19 10 39 1
20 11 12 1
21 11 40 1
22 11 41 1
23 12 34 1
24 12 42 1
25 12 43 1
26 13 14 1
27 13 34 1
28 13 44 1
29 13 45 1
30 14 46 1
31 14 47 1
32 15 16 1
33 15 34 1
34 15 48 1
35 15 49 1
36 16 17 1
37 16 50 1
38 16 51 1
39 17 18 1
40 17 52 1
41 17 53 1
42 18 19 1
43 18 26 1
44 18 54 1
45 19 20 ar
46 19 24 ar
47 20 21 ar
48 20 55 1
49 21 22 ar
50 21 56 1
51 22 23 ar
52 22 25 1
53 23 24 ar
54 23 57 1
55 24 58 1
56 26 27 ar
57 26 31 ar
58 27 28 ar
59 27 59 1
60 28 29 ar
61 28 60 1
62 29 30 ar
63 29 32 1
64 30 31 ar
65 30 61 1
66 31 62 1
67 33 63 1
@<TRIPOS>SUBSTRUCTURE
1 LIG85 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
ZINC19632891
56 59 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -0.5628 1.2510 0.7251 C.ar 1 LIG16 0.0000
2 C2 0.5431 2.0576 0.9261 C.ar 1 LIG16 0.0000
3 C3 1.8090 1.5087 0.9326 C.ar 1 LIG16 0.0000
4 C4 1.9723 0.1369 0.7362 C.ar 1 LIG16 0.0000
5 C5 0.8527 -0.6711 0.5345 C.ar 1 LIG16 0.0000
6 C6 -0.4076 -0.1097 0.5298 C.ar 1 LIG16 0.0000
7 C7 3.3255 -0.4577 0.7415 C.2 1 LIG16 0.0000
8 C8 3.4775 -1.7613 0.5547 C.2 1 LIG16 0.0000
9 C9 4.8572 -2.3675 0.5600 C.3 1 LIG16 0.0000
10 N1 4.9119 -3.4516 1.5498 N.3 1 LIG16 0.0000
11 C10 4.0107 -4.5360 1.1382 C.3 1 LIG16 0.0000
12 C11 4.0531 -5.6573 2.1786 C.3 1 LIG16 0.0000
13 N2 5.4293 -6.1593 2.2978 N.3 1 LIG16 0.0000
14 C12 6.3474 -5.0790 2.6852 C.3 1 LIG16 0.0000
15 C13 6.2860 -3.9624 1.6406 C.3 1 LIG16 0.0000
16 C14 5.5014 -7.2775 3.2479 C.3 1 LIG16 0.0000
17 C15 4.5653 -8.3728 2.8065 C.ar 1 LIG16 0.0000
18 C16 4.5133 -8.7430 1.4756 C.ar 1 LIG16 0.0000
19 C17 3.6546 -9.7478 1.0707 C.ar 1 LIG16 0.0000
20 C18 2.8482 -10.3827 1.9967 C.ar 1 LIG16 0.0000
21 C19 2.9008 -10.0131 3.3277 C.ar 1 LIG16 0.0000
22 C20 3.7627 -9.0113 3.7333 C.ar 1 LIG16 0.0000
23 C21 6.9109 -7.8088 3.2923 C.ar 1 LIG16 0.0000
24 C22 7.6131 -8.0045 2.1177 C.ar 1 LIG16 0.0000
25 C23 8.9061 -8.4919 2.1585 C.ar 1 LIG16 0.0000
26 C24 9.4969 -8.7833 3.3737 C.ar 1 LIG16 0.0000
27 C25 8.7950 -8.5868 4.5483 C.ar 1 LIG16 0.0000
28 C26 7.5036 -8.0953 4.5078 C.ar 1 LIG16 0.0000
29 H1 -1.5607 1.6895 0.7206 H 1 LIG16 0.0000
30 H2 0.4141 3.1290 1.0797 H 1 LIG16 0.0000
31 H3 2.6795 2.1453 1.0908 H 1 LIG16 0.0000
32 H4 0.9735 -1.7435 0.3810 H 1 LIG16 0.0000
33 H5 -1.2829 -0.7397 0.3719 H 1 LIG16 0.0000
34 H6 4.1985 0.1757 0.8990 H 1 LIG16 0.0000
35 H7 2.6045 -2.3947 0.3973 H 1 LIG16 0.0000
36 H8 5.6048 -1.6134 0.8059 H 1 LIG16 0.0000
37 H9 5.0734 -2.7865 -0.4228 H 1 LIG16 0.0000
38 H10 4.3632 -4.9174 0.1799 H 1 LIG16 0.0000
39 H11 3.0002 -4.1436 1.0238 H 1 LIG16 0.0000
40 H12 3.3899 -6.4768 1.9017 H 1 LIG16 0.0000
41 H13 3.7544 -5.2633 3.1500 H 1 LIG16 0.0000
42 H14 7.3559 -5.4914 2.7177 H 1 LIG16 0.0000
43 H15 6.0765 -4.7088 3.6740 H 1 LIG16 0.0000
44 H16 6.9283 -3.1388 1.9524 H 1 LIG16 0.0000
45 H17 6.6045 -4.3214 0.6619 H 1 LIG16 0.0000
46 H18 5.2125 -6.9306 4.2400 H 1 LIG16 0.0000
47 H19 5.1494 -8.2426 0.7455 H 1 LIG16 0.0000
48 H20 3.6134 -10.0395 0.0213 H 1 LIG16 0.0000
49 H21 2.1709 -11.1748 1.6774 H 1 LIG16 0.0000
50 H22 2.2627 -10.5116 4.0574 H 1 LIG16 0.0000
51 H23 3.8094 -8.7249 4.7840 H 1 LIG16 0.0000
52 H24 7.1473 -7.7745 1.1595 H 1 LIG16 0.0000
53 H25 9.4597 -8.6464 1.2324 H 1 LIG16 0.0000
54 H26 10.5162 -9.1680 3.4058 H 1 LIG16 0.0000
55 H27 9.2598 -8.8194 5.5064 H 1 LIG16 0.0000
56 H28 6.9527 -7.9337 5.4343 H 1 LIG16 0.0000
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 1 29 1
4 2 3 ar
5 2 30 1
6 3 4 ar
7 3 31 1
8 4 5 ar
9 4 7 1
10 5 6 ar
11 5 32 1
12 6 33 1
13 7 8 2
14 7 34 1
15 8 9 1
16 8 35 1
17 9 10 1
18 9 36 1
19 9 37 1
20 10 11 1
21 10 15 1
22 11 12 1
23 11 38 1
24 11 39 1
25 12 13 1
26 12 40 1
27 12 41 1
28 13 14 1
29 13 16 1
30 14 15 1
31 14 42 1
32 14 43 1
33 15 44 1
34 15 45 1
35 16 17 1
36 16 23 1
37 16 46 1
38 17 18 ar
39 17 22 ar
40 18 19 ar
41 18 47 1
42 19 20 ar
43 19 48 1
44 20 21 ar
45 20 49 1
46 21 22 ar
47 21 50 1
48 22 51 1
49 23 24 ar
50 23 28 ar
51 24 25 ar
52 24 52 1
53 25 26 ar
54 25 53 1
55 26 27 ar
56 26 54 1
57 27 28 ar
58 27 55 1
59 28 56 1
@<TRIPOS>SUBSTRUCTURE
1 LIG16 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
ZINC03917708
70 74 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 0.5068 0.1108 7.2486 C.3 1 LIG62 0.0000
2 C2 0.1820 -0.2855 5.8069 C.3 1 LIG62 0.0000
3 C3 -0.5219 -1.6450 5.7974 C.3 1 LIG62 0.0000
4 C4 -0.8974 -2.0068 4.3571 C.3 1 LIG62 0.0000
5 C5 -1.7743 -0.8940 3.7749 C.3 1 LIG62 0.0000
6 C6 -1.0220 0.4365 3.8625 C.3 1 LIG62 0.0000
7 O1 -0.6758 0.6977 5.2241 O.3 1 LIG62 0.0000
8 O2 0.1674 0.3642 3.0738 O.3 1 LIG62 0.0000
9 C7 0.7904 1.6297 2.8442 C.3 1 LIG62 0.0000
10 C8 1.8741 1.8552 3.8961 C.3 1 LIG62 0.0000
11 C9 2.6697 3.1070 3.5074 C.3 1 LIG62 0.0000
12 C10 3.4894 2.7870 2.2595 C.3 1 LIG62 0.0000
13 C11 2.6158 2.1852 1.1889 C.ar 1 LIG62 0.0000
14 C12 1.3806 1.6513 1.4576 C.ar 1 LIG62 0.0000
15 C13 0.6184 1.0900 0.4246 C.ar 1 LIG62 0.0000
16 C14 1.0959 1.0825 -0.8842 C.ar 1 LIG62 0.0000
17 C15 2.3601 1.6401 -1.1623 C.ar 1 LIG62 0.0000
18 C16 3.1101 2.1862 -0.1221 C.ar 1 LIG62 0.0000
19 O3 4.3281 2.7233 -0.3812 O.3 1 LIG62 0.0000
20 C17 2.8787 1.6410 -2.5409 C.ar 1 LIG62 0.0000
21 O4 3.9688 2.1228 -2.7815 O.3 1 LIG62 0.0000
22 C18 2.0712 1.0550 -3.6311 C.ar 1 LIG62 0.0000
23 C19 2.5523 1.0509 -4.9363 C.ar 1 LIG62 0.0000
24 C20 1.7910 0.5011 -5.9546 C.ar 1 LIG62 0.0000
25 C21 0.5526 -0.0464 -5.6876 C.ar 1 LIG62 0.0000
26 C22 0.0520 -0.0533 -4.3894 C.ar 1 LIG62 0.0000
27 C23 0.8095 0.4981 -3.3514 C.ar 1 LIG62 0.0000
28 C24 0.2913 0.4978 -1.9714 C.ar 1 LIG62 0.0000
29 O5 -0.7991 0.0159 -1.7305 O.3 1 LIG62 0.0000
30 O6 -1.1650 -0.5929 -4.1318 O.3 1 LIG62 0.0000
31 C25 -1.8813 -1.1375 -5.2419 C.3 1 LIG62 0.0000
32 O7 -0.5969 0.5546 0.7000 O.3 1 LIG62 0.0000
33 C26 1.7213 4.2410 3.2149 C.2 1 LIG62 0.0000
34 O8 1.3723 4.4587 2.0795 O.3 1 LIG62 0.0000
35 C27 1.2083 5.1033 4.3394 C.3 1 LIG62 0.0000
36 O9 3.5438 3.4741 4.5766 O.3 1 LIG62 0.0000
37 O10 -1.7048 -1.5759 6.5963 O.3 1 LIG62 0.0000
38 N1 -1.6602 -3.2675 4.3604 N.2 1 LIG62 0.0000
39 H1 1.0045 1.0797 7.2083 H 1 LIG62 0.0000
40 H2 -0.4403 0.1637 7.7856 H 1 LIG62 0.0000
41 H3 1.1591 -0.6634 7.6527 H 1 LIG62 0.0000
42 H4 1.1055 -0.3498 5.2315 H 1 LIG62 0.0000
43 H5 0.1441 -2.4056 6.2048 H 1 LIG62 0.0000
44 H6 0.0050 -2.1212 3.7565 H 1 LIG62 0.0000
45 H7 -2.7041 -0.8267 4.3398 H 1 LIG62 0.0000
46 H8 -2.0040 -1.1163 2.7328 H 1 LIG62 0.0000
47 H9 -1.6573 1.2392 3.4881 H 1 LIG62 0.0000
48 H10 0.0545 2.4300 2.9222 H 1 LIG62 0.0000
49 H11 2.5357 0.9900 3.9383 H 1 LIG62 0.0000
50 H12 1.4200 1.9873 4.8782 H 1 LIG62 0.0000
51 H13 4.2749 2.0757 2.5146 H 1 LIG62 0.0000
52 H14 3.9182 3.7115 1.8728 H 1 LIG62 0.0000
53 H15 4.7036 3.0645 0.5152 H 1 LIG62 0.0000
54 H16 4.3494 2.4675 -1.8886 H 1 LIG62 0.0000
55 H17 3.5292 1.4807 -5.1579 H 1 LIG62 0.0000
56 H18 2.1733 0.5009 -6.9754 H 1 LIG62 0.0000
57 H19 -0.0365 -0.4757 -6.4980 H 1 LIG62 0.0000
58 H20 -0.9585 0.1224 -0.7185 H 1 LIG62 0.0000
59 H21 -2.8248 -1.5221 -4.8546 H 1 LIG62 0.0000
60 H22 -2.0357 -0.3245 -5.9513 H 1 LIG62 0.0000
61 H23 -1.2626 -1.9303 -5.6624 H 1 LIG62 0.0000
62 H24 -0.7537 0.6681 1.7116 H 1 LIG62 0.0000
63 H25 0.7338 5.2663 2.1103 H 1 LIG62 0.0000
64 H26 0.5472 5.8470 3.8946 H 1 LIG62 0.0000
65 H27 0.6751 4.4466 5.0268 H 1 LIG62 0.0000
66 H28 2.0772 5.5633 4.8102 H 1 LIG62 0.0000
67 H29 4.1708 2.6737 4.7413 H 1 LIG62 0.0000
68 H30 -1.4088 -1.3314 7.5521 H 1 LIG62 0.0000
69 H31 -1.9985 -3.6671 3.4734 H 1 LIG62 0.0000
70 H32 -1.8551 -3.7492 5.2497 H 1 LIG62 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 39 1
3 1 40 1
4 1 41 1
5 2 3 1
6 2 7 1
7 2 42 1
8 3 4 1
9 3 37 1
10 3 43 1
11 4 5 1
12 4 38 1
13 4 44 1
14 5 6 1
15 5 45 1
16 5 46 1
17 6 7 1
18 6 8 1
19 6 47 1
20 8 9 1
21 9 10 1
22 9 14 1
23 9 48 1
24 10 11 1
25 10 49 1
26 10 50 1
27 11 12 1
28 11 33 1
29 11 36 1
30 12 13 1
31 12 51 1
32 12 52 1
33 13 14 ar
34 13 18 ar
35 14 15 ar
36 15 16 ar
37 15 32 1
38 16 17 ar
39 16 28 ar
40 17 18 ar
41 17 20 ar
42 18 19 1
43 19 53 1
44 20 21 1
45 20 22 ar
46 21 54 1
47 22 23 ar
48 22 27 ar
49 23 24 ar
50 23 55 1
51 24 25 ar
52 24 56 1
53 25 26 ar
54 25 57 1
55 26 27 ar
56 26 30 1
57 27 28 ar
58 28 29 1
59 29 58 1
60 30 31 1
61 31 59 1
62 31 60 1
63 31 61 1
64 32 62 1
65 33 34 1
66 33 35 1
67 34 63 1
68 35 64 1
69 35 65 1
70 35 66 1
71 36 67 1
72 37 68 1
73 38 69 1
74 38 70 1
@<TRIPOS>SUBSTRUCTURE
1 LIG62 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
ZINC00490791
59 62 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -0.0187 1.5258 0.0104 C.3 1 LIG47 0.0000
2 C2 0.0021 -0.0041 0.0020 C.3 1 LIG47 0.0000
3 C3 0.7074 -0.4901 -1.2379 C.2 1 LIG47 0.0000
4 O1 1.1483 0.3055 -2.0332 O.3 1 LIG47 0.0000
5 O2 0.8459 -1.8068 -1.4587 O.3 1 LIG47 0.0000
6 C4 1.5252 -2.1962 -2.6541 C.3 1 LIG47 0.0000
7 C5 3.0354 -2.3950 -2.3728 C.3 1 LIG47 0.0000
8 C6 3.3694 -3.8547 -2.7849 C.3 1 LIG47 0.0000
9 C7 2.2709 -4.1840 -3.8020 C.3 1 LIG47 0.0000
10 C8 1.0194 -3.5538 -3.1309 C.3 1 LIG47 0.0000
11 C9 -0.0861 -3.5374 -4.1692 C.3 1 LIG47 0.0000
12 C10 -0.4251 -5.0008 -4.4934 C.3 1 LIG47 0.0000
13 C11 0.7982 -5.7687 -4.9858 C.3 1 LIG47 0.0000
14 C12 1.9908 -5.6604 -4.0149 C.3 1 LIG47 0.0000
15 C13 3.2188 -6.3363 -4.6322 C.3 1 LIG47 0.0000
16 C14 2.9479 -7.8357 -4.7733 C.3 1 LIG47 0.0000
17 C15 1.6747 -8.0293 -5.5764 C.2 1 LIG47 0.0000
18 C16 1.7057 -8.8993 -6.5858 C.2 1 LIG47 0.0000
19 C17 0.5001 -9.1381 -7.3864 C.2 1 LIG47 0.0000
20 O3 0.5586 -9.6016 -8.5062 O.3 1 LIG47 0.0000
21 C18 -0.8232 -8.7757 -6.7410 C.3 1 LIG47 0.0000
22 C19 -0.6877 -7.3586 -6.1858 C.3 1 LIG47 0.0000
23 C20 0.4238 -7.2446 -5.1698 C.3 1 LIG47 0.0000
24 C21 -0.0923 -7.7707 -3.8290 C.3 1 LIG47 0.0000
25 C22 0.5944 -4.4002 -1.9293 C.3 1 LIG47 0.0000
26 H1 -0.5355 1.8325 0.9198 H 1 LIG47 0.0000
27 H2 1.0192 1.8587 0.0022 H 1 LIG47 0.0000
28 H3 -0.5528 1.8422 -0.8855 H 1 LIG47 0.0000
29 H4 -1.0163 -0.3925 0.0164 H 1 LIG47 0.0000
30 H5 0.5410 -0.3648 0.8781 H 1 LIG47 0.0000
31 H6 1.5831 -0.2375 -2.7928 H 1 LIG47 0.0000
32 H7 1.3492 -1.4147 -3.3933 H 1 LIG47 0.0000
33 H8 3.2612 -2.2242 -1.3202 H 1 LIG47 0.0000
34 H9 3.6357 -1.6804 -2.9360 H 1 LIG47 0.0000
35 H10 3.3881 -4.5474 -1.9435 H 1 LIG47 0.0000
36 H11 4.3691 -3.9567 -3.2072 H 1 LIG47 0.0000
37 H12 2.5536 -3.8197 -4.7897 H 1 LIG47 0.0000
38 H13 0.2480 -3.0130 -5.0645 H 1 LIG47 0.0000
39 H14 -0.9595 -3.0054 -3.7921 H 1 LIG47 0.0000
40 H15 -1.1800 -5.0176 -5.2795 H 1 LIG47 0.0000
41 H16 -0.7808 -5.4807 -3.5816 H 1 LIG47 0.0000
42 H17 1.1078 -5.3264 -5.9327 H 1 LIG47 0.0000
43 H18 1.7650 -6.1499 -3.0675 H 1 LIG47 0.0000
44 H19 4.0857 -6.1794 -3.9904 H 1 LIG47 0.0000
45 H20 3.4188 -5.9068 -5.6138 H 1 LIG47 0.0000
46 H21 2.8367 -8.2912 -3.7893 H 1 LIG47 0.0000
47 H22 3.7798 -8.3143 -5.2900 H 1 LIG47 0.0000
48 H23 2.6274 -9.4335 -6.8164 H 1 LIG47 0.0000
49 H24 -0.4084 -9.6726 -8.8536 H 1 LIG47 0.0000
50 H25 -1.0572 -9.4785 -5.9414 H 1 LIG47 0.0000
51 H26 -1.6316 -8.8306 -7.4701 H 1 LIG47 0.0000
52 H27 -1.6227 -7.0872 -5.6957 H 1 LIG47 0.0000
53 H28 -0.4461 -6.6927 -7.0142 H 1 LIG47 0.0000
54 H29 -0.3534 -8.8186 -3.9770 H 1 LIG47 0.0000
55 H30 0.7163 -7.6525 -3.1077 H 1 LIG47 0.0000
56 H31 -0.9623 -7.1698 -3.5644 H 1 LIG47 0.0000
57 H32 0.2428 -5.3549 -2.3204 H 1 LIG47 0.0000
58 H33 1.4741 -4.5205 -1.2971 H 1 LIG47 0.0000
59 H34 -0.1993 -3.8540 -1.4195 H 1 LIG47 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 26 1
3 1 27 1
4 1 28 1
5 2 3 1
6 2 29 1
7 2 30 1
8 3 4 1
9 3 5 1
10 4 31 1
11 5 6 1
12 6 7 1
13 6 10 1
14 6 32 1
15 7 8 1
16 7 33 1
17 7 34 1
18 8 9 1
19 8 35 1
20 8 36 1
21 9 10 1
22 9 14 1
23 9 37 1
24 10 11 1
25 10 25 1
26 11 12 1
27 11 38 1
28 11 39 1
29 12 13 1
30 12 40 1
31 12 41 1
32 13 14 1
33 13 23 1
34 13 42 1
35 14 15 1
36 14 43 1
37 15 16 1
38 15 44 1
39 15 45 1
40 16 17 1
41 16 46 1
42 16 47 1
43 17 18 2
44 17 23 1
45 18 19 1
46 18 48 1
47 19 20 1
48 19 21 1
49 20 49 1
50 21 22 1
51 21 50 1
52 21 51 1
53 22 23 1
54 22 52 1
55 22 53 1
56 23 24 1
57 24 54 1
58 24 55 1
59 24 56 1
60 25 57 1
61 25 58 1
62 25 59 1
@<TRIPOS>SUBSTRUCTURE
1 LIG47 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
ZINC03815424
51 54 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 -0.0187 1.5258 0.0104 C.3 1 LIG10 0.0000
2 C2 0.0021 -0.0041 0.0020 C.3 1 LIG10 0.0000
3 C3 -1.4064 -0.5323 0.1772 C.3 1 LIG10 0.0000
4 C4 -1.9756 0.0797 1.4714 C.3 1 LIG10 0.0000
5 C5 -1.0851 -0.2532 2.6598 C.3 1 LIG10 0.0000
6 C6 -1.6005 0.3571 3.9311 C.ar 1 LIG10 0.0000
7 C7 -2.9742 0.4710 4.0964 C.ar 1 LIG10 0.0000
8 C8 -3.5002 1.0150 5.2487 C.ar 1 LIG10 0.0000
9 C9 -2.6480 1.4512 6.2530 C.ar 1 LIG10 0.0000
10 C10 -1.2787 1.3413 6.0863 C.ar 1 LIG10 0.0000
11 C11 -0.7495 0.7994 4.9225 C.ar 1 LIG10 0.0000
12 C12 0.7502 0.7384 4.8002 C.3 1 LIG10 0.0000
13 C13 1.1786 -0.1827 3.6588 C.3 1 LIG10 0.0000
14 C14 0.3612 0.2021 2.4252 C.3 1 LIG10 0.0000
15 C15 0.8604 -0.5199 1.1907 C.3 1 LIG10 0.0000
16 C16 2.2767 -0.1707 0.7204 C.3 1 LIG10 0.0000
17 C17 2.2489 -0.5546 -0.7844 C.3 1 LIG10 0.0000
18 C18 0.7638 -0.4984 -1.2221 C.3 1 LIG10 0.0000
19 C19 0.2945 -1.8392 -1.6079 C.2 1 LIG10 0.0000
20 C20 -0.0798 -2.9086 -1.9155 C.3 1 LIG10 0.0000
21 O1 0.6019 0.4156 -2.3086 O.3 1 LIG10 0.0000
22 O2 -3.1559 1.9844 7.3952 O.3 1 LIG10 0.0000
23 C21 -4.5790 2.0662 7.4962 C.3 1 LIG10 0.0000
24 H1 1.0111 1.8592 -0.1179 H 1 LIG10 0.0000
25 H2 -0.6528 1.8404 -0.8185 H 1 LIG10 0.0000
26 H3 -0.4274 1.8337 0.9728 H 1 LIG10 0.0000
27 H4 -1.3856 -1.6198 0.2481 H 1 LIG10 0.0000
28 H5 -2.0206 -0.2700 -0.6842 H 1 LIG10 0.0000
29 H6 -2.9721 -0.3225 1.6539 H 1 LIG10 0.0000
30 H7 -2.0123 1.1636 1.3624 H 1 LIG10 0.0000
31 H8 -1.1018 -1.3382 2.7623 H 1 LIG10 0.0000
32 H9 -3.6432 0.1270 3.3076 H 1 LIG10 0.0000
33 H10 -4.5799 1.1020 5.3702 H 1 LIG10 0.0000
34 H11 -0.6094 1.6832 6.8758 H 1 LIG10 0.0000
35 H12 1.1472 0.3404 5.7340 H 1 LIG10 0.0000
36 H13 1.1231 1.7442 4.6068 H 1 LIG10 0.0000
37 H14 1.0006 -1.2249 3.9238 H 1 LIG10 0.0000
38 H15 2.2445 -0.0721 3.4597 H 1 LIG10 0.0000
39 H16 0.4436 1.2783 2.2733 H 1 LIG10 0.0000
40 H17 0.8172 -1.5771 1.4525 H 1 LIG10 0.0000
41 H18 3.0427 -0.7081 1.2796 H 1 LIG10 0.0000
42 H19 2.5343 0.8740 0.8946 H 1 LIG10 0.0000
43 H20 2.6667 -1.5486 -0.9444 H 1 LIG10 0.0000
44 H21 2.8553 0.1323 -1.3748 H 1 LIG10 0.0000
45 H22 -0.1448 -2.9228 -3.0035 H 1 LIG10 0.0000
46 H23 0.6553 -3.6226 -1.5442 H 1 LIG10 0.0000
47 H24 -1.0547 -3.0513 -1.4494 H 1 LIG10 0.0000
48 H25 0.9440 1.3317 -1.9850 H 1 LIG10 0.0000
49 H26 -4.8046 2.5130 8.4645 H 1 LIG10 0.0000
50 H27 -4.9216 2.6914 6.6717 H 1 LIG10 0.0000
51 H28 -4.9629 1.0489 7.4201 H 1 LIG10 0.0000
@<TRIPOS>BOND
1 1 2 1
2 1 24 1
3 1 25 1
4 1 26 1
5 2 3 1
6 2 15 1
7 2 18 1
8 3 4 1
9 3 27 1
10 3 28 1
11 4 5 1
12 4 29 1
13 4 30 1
14 5 6 1
15 5 14 1
16 5 31 1
17 6 7 ar
18 6 11 ar
19 7 8 ar
20 7 32 1
21 8 9 ar
22 8 33 1
23 9 10 ar
24 9 22 1
25 10 11 ar
26 10 34 1
27 11 12 1
28 12 13 1
29 12 35 1
30 12 36 1
31 13 14 1
32 13 37 1
33 13 38 1
34 14 15 1
35 14 39 1
36 15 16 1
37 15 40 1
38 16 17 1
39 16 41 1
40 16 42 1
41 17 18 1
42 17 43 1
43 17 44 1
44 18 19 1
45 18 21 1
46 19 20 1
47 20 45 1
48 20 46 1
49 20 47 1
50 21 48 1
51 22 23 1
52 23 49 1
53 23 50 1
54 23 51 1
@<TRIPOS>SUBSTRUCTURE
1 LIG10 1 GROUP 1 LIG 1
@<TRIPOS>MOLECULE
ZINC19418959
52 55 1 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C1 0.4204 1.5427 -0.3194 C.3 1 LIG59 0.0000
2 N1 0.3487 0.0771 -0.2504 N.3 1 LIG59 0.0000
3 C2 0.9699 -0.5001 -1.4498 C.3 1 LIG59 0.0000
4 C3 0.8787 -2.0264 -1.3873 C.3 1 LIG59 0.0000
5 N2 1.5653 -2.5063 -0.1797 N.3 1 LIG59 0.0000
6 C4 0.9701 -1.9172 1.0281 C.3 1 LIG59 0.0000
7 C5 1.0605 -0.3919 0.9458 C.3 1 LIG59 0.0000
8 C6 1.5488 -3.9737 -0.1128 C.3 1 LIG59 0.0000
9 C7 2.4763 -4.4435 1.0097 C.3 1 LIG59 0.0000
10 C8 2.4590 -5.9719 1.0794 C.3 1 LIG59 0.0000
11 N3 3.3471 -6.4217 2.1542 N.pl3 1 LIG59 0.0000
12 C9 2.7947 -6.5759 3.4230 C.ar 1 LIG59 0.0000
13 C10 1.6439 -5.8634 3.7445 C.ar 1 LIG59 0.0000
14 C11 1.0657 -5.9970 4.9923 C.ar 1 LIG59 0.0000
15 C12 1.6269 -6.8403 5.9324 C.ar 1 LIG59 0.0000
16 C13 2.7718 -7.5521 5.6246 C.ar 1 LIG59 0.0000
17 C14 3.3588 -7.4215 4.3741 C.ar 1 LIG59 0.0000
18 S1 4.8225 -8.3286 4.0036 S.3 1 LIG59 0.0000
19 C15 5.4784 -7.5174 2.5843 C.ar 1 LIG59 0.0000
20 C16 4.6781 -6.6680 1.8281 C.ar 1 LIG59 0.0000
21 C17 5.2223 -6.0407 0.7125 C.ar 1 LIG59 0.0000
22 C18 6.5389 -6.2664 0.3573 C.ar 1 LIG59 0.0000
23 C19 7.3258 -7.1180 1.1085 C.ar 1 LIG59 0.0000
24 C20 6.7996 -7.7356 2.2221 C.ar 1 LIG59 0.0000
25 C21 7.1179 -5.5814 -0.8538 C.3 1 LIG59 0.0000
26 F1 7.6743 -4.3552 -0.4745 F 1 LIG59 0.0000
27 F2 8.1112 -6.3901 -1.4165 F 1 LIG59 0.0000
28 F3 6.1057 -5.3632 -1.7946 F 1 LIG59 0.0000
29 H1 -0.0495 1.9277 0.5856 H 1 LIG59 0.0000
30 H2 1.4763 1.8080 -0.3720 H 1 LIG59 0.0000
31 H3 -0.1189 1.8463 -1.2167 H 1 LIG59 0.0000
32 H4 2.0177 -0.1998 -1.4605 H 1 LIG59 0.0000
33 H5 0.4716 -0.1123 -2.3383 H 1 LIG59 0.0000
34 H6 1.3292 -2.4844 -2.2679 H 1 LIG59 0.0000
35 H7 -0.1673 -2.3256 -1.3197 H 1 LIG59 0.0000
36 H8 1.5393 -2.2692 1.8885 H 1 LIG59 0.0000
37 H9 -0.0650 -2.2460 1.1207 H 1 LIG59 0.0000
38 H10 0.5747 0.0474 1.8171 H 1 LIG59 0.0000
39 H11 2.0982 -0.0612 0.9029 H 1 LIG59 0.0000
40 H12 1.9120 -4.3558 -1.0668 H 1 LIG59 0.0000
41 H13 0.5275 -4.3176 0.0512 H 1 LIG59 0.0000
42 H14 2.1343 -4.0325 1.9596 H 1 LIG59 0.0000
43 H15 3.4914 -4.1003 0.8099 H 1 LIG59 0.0000
44 H16 2.7790 -6.4142 0.1360 H 1 LIG59 0.0000
45 H17 1.4512 -6.3124 1.3169 H 1 LIG59 0.0000
46 H18 1.1960 -5.1962 3.0081 H 1 LIG59 0.0000
47 H19 0.1639 -5.4354 5.2360 H 1 LIG59 0.0000
48 H20 1.1676 -6.9442 6.9154 H 1 LIG59 0.0000
49 H21 3.2142 -8.2174 6.3661 H 1 LIG59 0.0000
50 H22 4.6074 -5.3676 0.1151 H 1 LIG59 0.0000
51 H23 8.3611 -7.3010 0.8207 H 1 LIG59 0.0000