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rdkit/Code/GraphMol/MolAlign/test_data/ref_e2.sdf
ptosco d557fc29cc - implemented Open3DALIGN-like alignment functionality (from both 
C++ and Python)
- added relevant C++/Python tests
2013-09-29 17:03:14 +02:00

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t01
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
7.8182 24.3906 39.4875 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2470 25.6287 39.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9750 26.6325 40.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0148 26.4632 40.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3498 27.1902 39.6765 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7763 21.6925 39.0895 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0486 21.1711 39.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4220 20.9761 38.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4161 27.8832 40.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9405 25.9896 39.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2846 25.2867 38.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1932 23.5146 38.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8693 24.1075 37.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3100 23.0280 38.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5476 23.6831 40.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8095 23.2159 41.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1422 24.3684 41.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1073 28.1076 40.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5983 29.0506 40.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2447 28.7609 41.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4993 22.6016 40.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3333 23.0485 39.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8971 21.9829 40.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1611 22.4385 37.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6454 21.7076 37.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9838 22.8852 37.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6981 30.0436 41.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8440 29.9584 42.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4729 30.6230 42.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4267 30.5817 40.7538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
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9 18 2 0
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24 25 1 0
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27 28 1 0
27 29 1 0
27 30 1 0
M CHG 1 6 1
M END
$$$$
t02
RDKit 3D
31 32 0 0 0 0 0 0 0 0999 V2000
25.0501 18.7314 44.9096 N 0 0 0 0 0 0 0 0 0 0 0 0
24.6899 17.5227 44.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4296 16.3824 45.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4668 16.4362 46.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1531 16.1911 42.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0816 21.2076 45.9828 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0663 22.0402 46.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
26.9567 21.2780 45.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
24.6940 13.6122 46.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6551 14.1150 46.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
24.4300 12.6169 46.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1784 12.2791 47.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4665 12.1170 46.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
24.0704 15.1721 44.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5243 17.3478 42.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7082 18.1668 42.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7672 14.0455 45.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9230 19.9973 44.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7595 20.0707 43.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9907 20.0014 43.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1251 18.7139 45.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0491 17.8449 46.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
27.0928 18.6480 45.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9304 15.1293 43.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6258 14.2132 42.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1044 19.9688 46.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9935 20.0220 47.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2096 19.9944 47.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
24.9120 21.2384 45.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0074 21.2709 45.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
24.9820 22.1608 44.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0
1 21 1 0
1 2 1 0
2 3 2 0
2 15 1 0
3 4 1 0
3 14 1 0
5 15 2 0
5 24 1 0
6 7 1 0
6 8 1 0
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9 10 1 0
9 11 2 3
9 17 1 0
11 12 1 0
11 13 1 0
14 24 2 0
14 17 1 0
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18 20 1 0
18 29 1 0
21 22 1 0
21 23 1 0
21 26 1 0
24 25 1 0
26 27 1 0
26 28 1 0
29 30 1 0
29 31 1 0
M CHG 1 6 1
M END
$$$$
t03
RDKit 3D
30 31 0 0 0 0 0 0 0 0999 V2000
18.0379 46.5130 43.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7562 47.8775 42.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3205 48.8321 43.7707 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2071 48.4052 44.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6400 49.2128 45.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5881 47.0760 44.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9597 46.1330 44.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1801 45.0822 44.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3899 45.6472 42.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7186 44.2624 42.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7803 44.0929 42.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1400 43.7303 41.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4352 43.8579 43.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4971 46.6786 45.8994 N 0 0 0 0 0 0 0 0 0 0 0 0
20.7968 47.5881 47.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4819 48.3761 46.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8777 48.0667 47.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4273 46.8440 48.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7149 46.1470 48.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7859 47.5423 48.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
22.6044 46.0332 47.7663 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3448 46.6608 47.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0185 45.5374 48.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2381 45.0492 46.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1522 44.5210 46.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5339 44.3372 47.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6105 45.7748 45.4929 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2821 45.0117 44.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3774 46.3752 44.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5103 48.4924 41.6784 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0
1 2 1 0
1 9 1 0
2 3 2 0
2 30 1 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
6 14 1 0
7 8 1 0
9 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
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14 27 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
27 28 1 0
27 29 1 0
M CHG 1 21 1
M END
$$$$
t04
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
19.2661 31.4061 42.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2698 31.9541 43.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3804 33.1418 43.8533 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5527 33.8080 43.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5890 34.7632 44.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6318 33.3737 42.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4525 32.1299 42.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2576 31.6951 41.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1042 29.7316 41.5474 Br 0 0 0 0 0 0 0 0 0 0 0 0
16.7527 31.1922 43.5061 Cl 0 0 0 0 0 0 0 0 0 0 0 0
21.8219 34.0866 42.7456 N 0 0 0 0 0 0 0 0 0 0 0 0
22.1671 35.1535 43.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9141 34.8330 44.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5846 36.0535 43.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6657 35.4986 43.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8772 36.3856 44.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2676 34.6603 44.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1153 35.7852 42.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
25.1163 36.0145 42.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6444 36.6310 41.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3581 34.2818 41.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7931 35.0912 40.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2346 33.3908 40.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8541 34.6389 41.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4611 33.7965 41.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1928 34.9404 40.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0
1 2 1 0
1 9 1 0
2 3 2 0
2 10 1 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
6 11 1 0
7 8 1 0
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11 21 1 0
12 13 1 0
12 14 1 0
12 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
18 20 1 0
18 24 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
M CHG 1 18 1
M END
$$$$
t05
RDKit 3D
29 30 0 0 0 0 0 0 0 0999 V2000
34.4832 48.4519 13.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7529 49.5993 13.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2061 50.3808 14.3478 N 0 0 0 0 0 0 0 0 0 0 0 0
33.4045 50.0004 15.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9523 50.6772 16.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
34.1293 48.8776 16.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6635 48.1000 15.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2021 47.1834 15.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
34.2997 48.5192 17.3985 N 0 0 0 0 0 0 0 0 0 0 0 0
35.1705 47.4391 12.4667 Cl 0 0 0 0 0 0 0 0 0 0 0 0
35.6714 48.1676 17.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2195 47.5779 17.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
36.2342 49.0967 18.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
35.6575 47.3608 19.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6654 47.2542 19.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
35.2238 46.3656 19.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
34.8174 48.0527 20.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
34.8130 47.5057 21.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
35.2487 48.9534 20.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
33.4094 48.2778 19.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9594 47.2913 19.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
32.8758 48.7983 20.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
33.4029 49.0989 18.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7198 50.1254 18.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
32.3686 49.1293 18.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
33.5212 50.0359 11.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9688 49.2695 11.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
34.4751 50.2338 11.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
32.9324 50.9588 11.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0
1 2 1 0
1 10 1 0
2 26 1 0
2 3 2 0
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6 7 1 0
6 9 1 0
7 8 1 0
9 11 1 0
9 23 1 0
11 12 1 0
11 13 1 0
11 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
26 27 1 0
26 28 1 0
26 29 1 0
M CHG 1 17 1
M END
$$$$
t06
RDKit 3D
28 29 0 0 0 0 0 0 0 0999 V2000
16.9085 52.5783 40.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5087 51.6807 41.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5114 51.9565 42.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0868 50.4218 40.9471 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0746 50.0603 39.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7412 49.0351 39.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4639 50.8667 38.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8822 52.1600 38.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1581 52.8735 38.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4264 50.4541 37.2211 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6254 50.7104 36.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3837 49.9545 36.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0708 51.6893 36.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3016 50.6489 34.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6523 51.4764 34.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2142 50.6706 34.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5738 49.3781 34.5436 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1923 48.5710 34.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3616 49.3476 33.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3099 49.2236 35.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8559 48.2700 35.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6459 50.0418 35.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6160 49.2659 36.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6561 49.2737 37.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1563 48.3557 37.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3325 53.9004 40.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6876 55.0095 40.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0040 55.9976 41.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0
1 26 1 0
1 2 1 0
2 3 1 0
2 4 2 0
4 5 1 0
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7 8 1 0
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11 13 1 0
11 14 1 0
14 15 1 0
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14 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
26 27 3 0
27 28 1 0
M CHG 1 17 1
M END
$$$$
t07
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
34.2227 46.2457 36.1278 N 0 0 0 0 0 0 0 0 0 0 0 0
34.0782 46.4946 37.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3022 45.6555 38.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8183 44.7776 37.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
34.5968 47.8373 39.4918 N 0 0 0 0 0 0 0 0 0 0 0 0
34.3740 46.0142 33.2521 N 0 0 0 0 0 0 0 0 0 0 0 0
34.5746 45.5334 32.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
34.0274 46.9440 32.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
33.1693 45.9014 39.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7010 47.5607 38.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3194 48.2746 37.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
32.2185 44.8617 40.6578 Cl 0 0 0 0 0 0 0 0 0 0 0 0
32.9929 45.9763 35.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4965 46.9334 35.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
32.2790 45.3507 35.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
35.3484 46.8716 35.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2663 46.8391 35.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
35.1053 47.9219 35.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
33.8248 46.9925 40.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7497 47.2193 41.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
33.3045 45.2721 33.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6744 44.2559 34.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
32.4208 45.2325 33.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
35.6357 46.1539 34.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3499 46.7154 33.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
36.0218 45.1446 34.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0
1 16 1 0
1 2 1 0
2 3 2 0
2 10 1 0
3 4 1 0
3 9 1 0
5 10 2 0
5 19 1 0
6 7 1 0
6 8 1 0
6 21 1 0
6 24 1 0
9 19 2 0
9 12 1 0
10 11 1 0
13 14 1 0
13 15 1 0
13 21 1 0
16 17 1 0
16 18 1 0
16 24 1 0
19 20 1 0
21 22 1 0
21 23 1 0
24 25 1 0
24 26 1 0
M CHG 1 6 1
M END
$$$$
t08
RDKit 3D
33 34 0 0 0 0 0 0 0 0999 V2000
13.3079 40.2972 9.7799 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2176 40.6010 10.5947 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3492 41.4458 11.7052 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3110 41.9008 11.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8260 40.4061 11.1304 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5309 39.3557 8.1898 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3492 39.4632 7.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4268 38.3414 8.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2610 41.7676 12.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9167 40.1272 10.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7017 39.4595 9.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0786 39.7506 8.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2481 40.2727 7.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8178 38.6886 8.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5773 39.8714 10.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4746 38.8221 10.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7846 40.4462 11.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0290 41.2221 12.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1317 41.4198 12.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5389 42.6028 13.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3123 39.9037 7.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1856 39.3580 6.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5138 40.9570 7.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7961 40.0203 9.5091 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0085 41.0736 9.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6834 39.5508 9.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4455 42.9505 14.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0277 42.0512 14.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6694 43.4748 13.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9723 43.8747 15.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7632 43.3830 16.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4122 44.7764 15.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1715 44.1709 16.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
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1 2 1 0
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24 26 1 0
27 28 1 0
27 29 1 0
27 30 1 0
30 31 1 0
30 32 1 0
30 33 1 0
M CHG 1 6 1
M END
$$$$
t09
RDKit 3D
37 38 0 0 1 0 0 0 0 0999 V2000
19.4487 35.4653 55.7931 N 0 0 0 0 0 0 0 0 0 0 0 0
18.8128 34.2255 55.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8599 33.8421 54.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6194 34.4946 54.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4867 32.0268 56.9070 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2010 38.1111 56.9367 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9327 39.0786 57.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4196 37.5385 57.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2423 32.9836 53.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1188 33.8185 54.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3772 32.7551 52.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5381 33.4405 52.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2241 32.5987 54.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0658 33.2573 56.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7684 33.4582 57.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3234 32.1749 53.9980 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7883 35.6322 56.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4257 36.2205 55.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2986 34.6671 56.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8920 36.5714 54.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7951 36.5352 55.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1834 36.4402 53.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5803 31.7251 55.9512 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1286 30.7384 56.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6921 36.2914 57.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6377 36.1305 58.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9097 35.8170 58.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4419 37.7887 57.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3082 38.1852 58.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2730 38.3269 57.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2845 37.9844 55.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2999 38.2535 55.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5953 38.7211 55.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4539 31.6284 51.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5252 32.0247 50.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3157 30.9771 51.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5478 31.0177 51.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0
1 20 1 0
1 2 1 0
2 3 2 0
2 14 1 0
3 4 1 0
3 13 1 0
5 14 2 0
5 23 1 0
6 7 1 0
6 8 1 0
6 28 1 0
6 31 1 0
9 10 1 0
9 11 2 0
9 16 1 0
11 12 1 0
11 34 1 0
13 23 2 0
13 16 1 0
14 15 1 0
17 18 1 0
17 19 1 0
17 25 1 0
20 21 1 0
20 22 1 0
20 31 1 0
23 24 1 0
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
31 32 1 0
31 33 1 0
34 35 1 0
34 36 1 0
34 37 1 0
M CHG 1 6 1
M END
$$$$
t10
RDKit 3D
29 30 0 0 1 0 0 0 0 0999 V2000
8.5054 33.2181 18.6187 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3060 32.5756 19.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3036 32.1320 19.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3602 33.3346 20.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2839 31.4360 20.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2612 31.8052 20.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8793 30.8134 21.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4876 30.5415 19.0744 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6520 29.5869 19.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6102 30.4761 18.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6099 30.9098 18.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8002 30.0356 17.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5004 31.0821 18.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2661 32.1067 17.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1462 32.3444 16.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4663 31.8346 16.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8793 33.3442 18.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5827 33.5092 18.9291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9801 34.2367 17.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4533 33.8774 17.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2953 34.2729 18.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1981 34.0958 19.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4644 34.8288 15.9406 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2444 34.9319 18.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4569 34.1918 16.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2951 33.9126 15.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3711 35.1881 16.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8640 35.3825 18.9529 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.9932 36.0812 15.6796 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0
1 2 1 0
1 20 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
20 21 2 0
20 25 1 0
21 22 1 0
21 24 1 0
23 25 2 0
23 27 1 0
24 27 2 0
24 28 1 0
25 26 1 0
27 29 1 0
M CHG 1 8 1
M END
$$$$
t11
RDKit 3D
29 30 0 0 1 0 0 0 0 0999 V2000
13.5163 28.0174 16.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8149 27.2406 17.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4428 27.5278 16.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3116 30.3256 17.6858 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2655 30.3522 16.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9873 31.1687 16.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8796 29.4428 16.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5315 30.5077 15.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7793 31.3020 15.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2514 30.8228 14.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8715 29.2268 14.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6028 28.4429 14.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2968 29.4237 13.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9110 28.6896 15.7607 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2744 29.4375 16.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2990 28.0117 15.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7500 29.0165 18.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3998 28.5600 18.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7686 29.1769 18.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7280 33.7675 19.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1197 33.9170 18.6914 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1142 31.4596 18.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7076 31.3857 19.8104 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5597 30.4208 20.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2959 32.7665 17.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5889 32.9401 16.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5099 32.5389 20.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9667 32.3441 22.3861 Br 0 0 0 0 0 0 0 0 0 0 0 0
13.5311 35.2765 20.7831 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
1 17 1 0
1 14 1 0
4 5 1 0
4 17 1 0
4 22 1 0
5 6 1 0
5 7 1 0
5 8 1 0
8 9 1 0
8 10 1 0
8 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
14 15 1 0
14 16 1 0
17 18 1 0
17 19 1 0
20 27 2 0
20 21 1 0
20 29 1 0
21 25 2 0
22 23 2 0
22 25 1 0
23 24 1 0
23 27 1 0
25 26 1 0
27 28 1 0
M CHG 1 14 1
M END
$$$$
t12
RDKit 3D
30 31 0 0 1 0 0 0 0 0999 V2000
16.9461 36.6633 21.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7363 37.7124 21.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9458 38.0070 21.0808 N 0 0 0 0 0 0 0 0 0 0 0 0
19.3646 37.2178 20.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3313 37.5191 19.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6664 36.1343 19.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4202 35.8830 20.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7998 35.0561 19.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1577 35.3719 18.4389 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2466 34.5030 17.6539 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2790 35.0058 17.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0736 33.5677 18.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7254 34.1830 16.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4949 33.4056 16.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8822 33.8345 15.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6091 35.2414 18.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8681 34.1976 18.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1604 35.4733 19.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2796 35.4032 15.5485 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0790 35.3265 14.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7521 36.2337 15.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0723 36.1591 17.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1612 36.2703 17.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6470 37.1622 17.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7378 35.6359 15.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0264 36.3741 14.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2615 34.7008 15.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0871 38.9291 23.2001 I 0 0 0 0 0 0 0 0 0 0 0 0
15.7207 36.3264 21.6561 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5043 36.9445 22.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0
1 2 1 0
1 29 1 0
2 3 2 0
2 28 1 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
6 9 1 0
7 8 1 0
9 16 1 0
9 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
13 14 1 0
13 15 1 0
13 19 1 0
16 17 1 0
16 18 1 0
16 22 1 0
19 20 1 0
19 21 1 0
19 25 1 0
22 23 1 0
22 24 1 0
22 25 1 0
25 26 1 0
25 27 1 0
29 30 1 0
M CHG 1 19 1
M END
$$$$
t13
RDKit 3D
36 38 0 0 1 0 0 0 0 0999 V2000
16.0781 49.5903 57.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9276 49.8742 58.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9559 50.9044 58.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7348 48.9461 59.3755 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6865 47.6520 58.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5543 46.9465 59.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8096 47.2039 57.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0048 48.2289 56.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0848 47.9923 55.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7497 45.8602 57.2778 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2561 45.4150 55.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5004 45.6124 55.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1505 45.9951 55.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6778 43.9374 55.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3214 43.7783 55.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8179 43.2647 55.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4664 43.5347 57.0971 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0449 44.3269 57.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1475 42.8185 56.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9982 44.8995 58.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2577 45.4147 58.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4012 44.2360 57.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9427 44.0939 58.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6689 44.7526 59.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3578 43.6223 59.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6804 42.9966 58.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0007 42.2292 57.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3946 42.5061 58.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2660 50.6742 56.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3413 51.0854 55.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4149 51.6487 56.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2330 52.6812 55.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1221 51.5346 56.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4311 50.6178 55.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1498 49.8077 55.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2625 50.9468 54.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0
1 8 1 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 2 0
5 6 1 0
5 7 1 0
7 8 2 0
7 10 1 0
8 9 1 0
10 20 1 0
10 11 1 0
11 12 1 0
11 13 1 0
11 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
17 26 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
26 27 1 0
26 28 1 0
29 30 1 0
29 31 1 0
29 34 1 0
31 32 1 0
31 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
M CHG 1 17 1
M END
$$$$
t14
RDKit 3D
41 43 0 0 1 0 0 0 0 0999 V2000
4.5619 24.9008 50.2762 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7725 25.3661 49.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9803 25.5616 48.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1673 25.3836 47.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2035 26.0255 47.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4010 26.2257 46.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0854 26.1249 50.1261 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 22.4267 51.1068 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2551 22.2031 50.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8284 21.5185 51.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0470 25.2246 45.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6369 24.2824 45.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2149 25.4016 44.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8794 25.6728 50.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 25.5396 51.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2109 26.2876 48.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1890 26.6404 48.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9172 24.3794 43.2295 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3852 23.5687 43.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9205 24.5465 42.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1539 25.2493 51.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 26.1413 51.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0965 25.5364 51.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 24.2413 49.3906 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0029 24.9988 48.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 23.6302 48.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 24.0869 52.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4200 23.6765 52.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3963 24.4652 53.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 22.9726 52.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 23.3032 52.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 22.1397 53.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9528 27.4150 45.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2345 28.2242 46.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5997 23.2851 50.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 22.6120 49.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 23.8223 50.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1513 27.5923 44.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5901 28.5184 44.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7933 26.5850 43.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9678 26.7396 42.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0
1 24 1 0
1 2 1 0
2 3 2 0
2 14 1 0
3 4 1 0
3 5 1 0
5 6 1 0
5 16 2 0
6 33 1 0
6 11 2 0
7 16 1 0
7 14 2 0
8 9 1 0
8 10 1 0
8 30 1 0
8 35 1 0
11 12 1 0
11 13 1 0
13 40 2 0
13 18 1 0
14 15 1 0
16 17 1 0
18 19 1 0
18 20 1 0
21 22 1 0
21 23 1 0
21 27 1 0
24 25 1 0
24 26 1 0
24 35 1 0
27 28 1 0
27 29 1 0
27 30 1 0
30 31 1 0
30 32 1 0
33 34 1 0
33 38 2 0
35 36 1 0
35 37 1 0
38 39 1 0
38 40 1 0
40 41 1 0
M CHG 1 8 1
M END
$$$$
t15
RDKit 3D
34 35 0 0 1 0 0 0 0 0999 V2000
11.8819 42.0342 25.1800 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7116 42.2641 25.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4559 41.8243 25.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3624 41.2403 24.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5866 43.2129 27.8890 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5860 43.3517 23.2483 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0094 43.7413 22.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7933 43.9765 23.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6249 41.9593 24.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2364 42.6720 24.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5002 41.4503 24.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1642 41.7291 23.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8911 40.7471 24.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2959 42.0837 26.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6901 42.9589 27.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6042 43.3658 27.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0577 41.6301 25.8212 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1804 41.9586 25.8678 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7653 41.1134 25.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0467 41.7321 26.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8137 41.6460 23.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9878 42.1833 23.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6029 40.5727 23.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4114 42.7580 27.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5373 42.9544 28.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9492 43.2632 25.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7474 43.2915 26.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2979 44.1213 25.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5899 43.4292 24.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0588 44.4147 24.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3592 42.6743 24.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0697 41.9794 22.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8772 41.2619 23.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8268 41.9707 21.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0
1 21 1 0
1 2 1 0
2 3 2 0
2 15 1 0
3 4 1 0
3 14 1 0
5 15 2 0
5 24 1 0
6 7 1 0
6 8 1 0
6 29 1 0
6 32 1 0
9 10 1 0
9 11 2 3
9 17 1 0
11 12 1 0
11 13 1 0
14 24 2 0
14 17 1 0
15 16 1 0
18 19 1 0
18 20 1 0
18 26 1 0
21 22 1 0
21 23 1 0
21 32 1 0
24 25 1 0
26 27 1 0
26 28 1 0
26 29 1 0
29 30 1 0
29 31 1 0
32 33 1 0
32 34 1 0
M CHG 1 6 1
M END
$$$$
t16
RDKit 3D
38 40 0 0 1 0 0 0 0 0999 V2000
24.0303 38.8812 24.2191 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7033 38.7054 22.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7661 39.5180 22.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2975 40.3441 22.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
22.4262 39.3419 20.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9869 37.4812 20.7606 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3175 37.8524 26.8281 N 0 0 0 0 0 0 0 0 0 0 0 0
22.8647 37.6500 27.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7286 37.3783 26.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8192 41.5645 18.2493 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4452 40.2062 20.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2679 37.7060 22.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9890 37.0032 22.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0736 38.3041 20.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8606 38.0894 19.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
25.3532 38.4720 24.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7667 39.2446 25.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0768 38.3970 23.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1514 39.6737 25.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1037 39.4897 24.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
23.3467 40.7431 24.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6840 40.7613 18.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6231 40.5753 18.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2620 37.1352 25.4473 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2715 36.7155 25.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
24.6775 36.4156 24.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
24.6741 37.2448 26.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5664 36.2451 27.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
25.3073 37.8376 27.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2635 39.3365 26.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1522 39.7821 27.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3822 39.7090 27.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6459 41.8387 18.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9616 42.4815 18.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2113 40.5262 20.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9420 40.1265 21.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3022 41.3470 20.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3442 41.5958 20.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0
1 19 1 0
1 2 1 0
2 3 2 0
2 12 1 0
3 4 1 0
3 5 1 0
5 11 1 0
5 14 2 0
6 14 1 0
6 12 2 0
7 8 1 0
7 9 1 0
7 27 1 0
7 30 1 0
10 33 2 0
10 22 1 0
11 35 1 0
11 22 2 0
12 13 1 0
14 15 1 0
16 17 1 0
16 18 1 0
16 24 1 0
19 20 1 0
19 21 1 0
19 30 1 0
22 23 1 0
24 25 1 0
24 26 1 0
24 27 1 0
27 28 1 0
27 29 1 0
30 31 1 0
30 32 1 0
33 34 1 0
33 37 1 0
35 36 1 0
35 37 2 0
37 38 1 0
M CHG 1 7 1
M END
$$$$
t17
RDKit 3D
40 42 0 0 1 0 0 0 0 0999 V2000
25.4020 28.1878 20.5191 N 0 0 0 0 0 0 0 0 0 0 0 0
26.4689 27.6959 19.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8764 28.2875 18.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3756 29.1769 18.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
28.2721 26.0397 19.4675 N 0 0 0 0 0 0 0 0 0 0 0 0
27.9450 27.7742 17.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4384 28.5687 16.2972 S 0 0 0 0 0 0 0 0 0 0 0 0
22.5689 27.7376 20.9028 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5450 27.7171 20.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8989 27.0867 20.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
27.2198 26.5729 20.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9781 26.0217 21.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
28.2308 27.2401 15.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3555 27.9788 21.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0549 28.9041 22.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
26.3543 27.7612 22.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
28.6065 26.6606 18.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4521 26.2247 17.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
24.4156 29.1112 19.9044 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2423 28.8121 18.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
24.8257 30.1291 19.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
24.4064 26.8383 22.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6155 26.5083 23.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
24.5869 25.9738 21.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
22.9400 27.2277 22.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3140 26.3479 22.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
22.6775 27.9905 22.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
23.0328 29.1277 20.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0263 29.7146 21.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2946 29.5609 19.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
29.3388 26.7670 14.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3263 27.1944 14.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
26.9707 26.6778 14.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0914 27.0377 15.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
29.1906 25.7326 13.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0581 25.3671 12.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
26.8238 25.6433 13.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8429 25.2082 13.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
27.9345 25.1704 13.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8215 24.3639 12.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0
1 19 1 0
1 2 1 0
2 3 2 0
2 11 1 0
3 4 1 0
3 6 1 0
5 11 2 0
5 17 1 0
6 17 2 0
6 7 1 0
7 13 1 0
8 9 1 0
8 10 1 0
8 25 1 0
8 28 1 0
11 12 1 0
13 31 2 0
13 33 1 0
14 15 1 0
14 16 1 0
14 22 1 0
17 18 1 0
19 20 1 0
19 21 1 0
19 28 1 0
22 23 1 0
22 24 1 0
22 25 1 0
25 26 1 0
25 27 1 0
28 29 1 0
28 30 1 0
31 32 1 0
31 35 1 0
33 34 1 0
33 37 2 0
35 36 1 0
35 39 2 0
37 38 1 0
37 39 1 0
39 40 1 0
M CHG 1 8 1
M END
$$$$
t18
RDKit 3D
33 34 0 0 1 0 0 0 0 0999 V2000
27.3372 42.8432 16.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8895 44.1944 15.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7966 39.3831 14.7847 N 0 0 0 0 0 0 0 0 0 0 0 0
27.3481 41.7517 15.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9791 41.8915 14.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
27.7701 40.4802 15.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1565 41.4336 17.8841 N 0 0 0 0 0 0 0 0 0 0 0 0
29.6437 37.9473 13.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
30.1452 38.7421 13.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
30.2550 37.6332 12.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
26.4739 45.0011 16.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9726 44.5331 14.3829 N 0 0 0 0 0 0 0 0 0 0 0 0
27.3715 43.9374 13.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6756 45.4540 14.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
27.7374 42.6327 17.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7388 43.4402 18.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
28.1617 40.4069 16.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5262 39.4744 17.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
27.6457 38.0175 15.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1665 38.0335 16.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
26.9579 37.4388 14.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
27.7497 39.5773 13.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7133 39.7428 12.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
28.3247 40.4727 13.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
28.9995 37.3264 15.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7394 37.9900 15.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
28.9025 36.4560 16.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
29.5265 36.8396 14.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8949 36.0588 13.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
30.5327 36.4247 14.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
28.3555 38.4293 12.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5842 38.7812 11.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
27.6771 37.5756 12.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0
1 15 1 0
1 2 1 0
2 12 1 0
2 11 2 0
3 19 1 0
3 22 1 0
3 6 1 0
4 5 1 0
4 6 1 0
6 17 2 0
7 15 2 0
7 17 1 0
8 9 1 0
8 10 1 0
8 28 1 0
8 31 1 0
12 13 1 0
12 14 1 0
15 16 1 0
17 18 1 0
19 20 1 0
19 21 1 0
19 25 1 0
22 23 1 0
22 24 1 0
22 31 1 0
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
31 32 1 0
31 33 1 0
M CHG 1 8 1
M END
$$$$
t19
RDKit 3D
30 31 0 0 1 0 0 0 0 0999 V2000
17.8258 29.9210 38.8773 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6121 30.6032 38.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2492 31.4015 40.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9237 31.5402 40.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4380 31.1810 37.9122 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9385 27.3098 39.4459 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9408 27.2918 39.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3346 26.4723 39.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0259 32.0699 40.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6445 30.5439 37.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8073 29.9344 37.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4328 29.5954 37.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0355 30.2429 36.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5074 29.8145 37.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6288 29.7117 40.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1947 30.6214 40.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9531 29.5187 40.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1565 31.9348 38.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1925 32.4361 38.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7385 32.8368 41.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8500 33.2427 41.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1852 28.1360 37.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1350 27.8700 37.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3710 28.0012 36.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0823 27.1678 37.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1387 27.3005 37.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8028 26.1375 37.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5932 28.5140 40.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8910 28.2365 41.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5004 28.7349 39.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
1 15 1 0
1 2 1 0
2 3 2 0
2 10 1 0
3 4 1 0
3 9 1 0
5 10 2 0
5 18 1 0
6 7 1 0
6 8 1 0
6 25 1 0
6 28 1 0
9 18 2 0
9 20 1 0
10 11 1 0
12 13 1 0
12 14 1 0
12 22 1 0
15 16 1 0
15 17 1 0
15 28 1 0
18 19 1 0
20 21 1 0
22 23 1 0
22 24 1 0
22 25 1 0
25 26 1 0
25 27 1 0
28 29 1 0
28 30 1 0
M CHG 1 6 1
M END
$$$$
t20
RDKit 3D
37 38 0 0 1 0 0 0 0 0999 V2000
32.3051 22.7665 19.2630 N 0 0 0 0 0 0 0 0 0 0 0 0
30.9377 22.9988 19.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0855 23.1092 20.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4836 23.0415 21.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
28.9600 23.3584 17.7114 N 0 0 0 0 0 0 0 0 0 0 0 0
34.1949 20.5740 19.2401 N 0 0 0 0 0 0 0 0 0 0 0 0
34.7850 19.7667 19.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
33.2509 20.1793 19.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
28.7108 23.3400 20.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2891 23.1342 17.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8436 23.0432 16.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
33.2362 23.2205 18.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1170 23.6879 18.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
32.7863 24.0162 17.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
32.8674 22.2634 20.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1653 21.5480 20.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
32.9835 23.0941 21.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
28.2022 23.4539 18.8294 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1473 23.6334 18.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
33.6409 22.0581 17.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0732 22.4628 16.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
32.7622 21.4742 17.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
28.0159 23.4301 21.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
34.6713 21.1373 17.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8625 20.2867 17.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
35.6257 21.6446 18.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1728 22.4651 23.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
27.1242 22.2295 23.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
34.2053 21.5152 20.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0521 22.1985 20.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
34.3798 20.9108 21.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0313 23.7285 22.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5584 24.4803 23.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
24.9673 23.9790 22.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6020 23.6646 21.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1332 22.8367 20.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
26.4163 24.6185 20.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
1 15 1 0
1 2 1 0
2 3 2 0
2 10 1 0
3 4 1 0
3 9 1 0
5 10 2 0
5 18 1 0
6 7 1 0
6 8 1 0
6 24 1 0
6 29 1 0
9 18 2 0
9 23 1 0
10 11 1 0
12 13 1 0
12 14 1 0
12 20 1 0
15 16 1 0
15 17 1 0
15 29 1 0
18 19 1 0
20 21 1 0
20 22 1 0
20 24 1 0
23 35 1 0
24 25 1 0
24 26 1 0
27 28 1 0
27 32 1 0
29 30 1 0
29 31 1 0
32 33 1 0
32 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
M CHG 1 6 1
M END
$$$$
t21
RDKit 3D
39 41 0 0 1 0 0 0 0 0999 V2000
29.5556 28.3058 34.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9247 29.2165 35.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6020 29.0410 35.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0494 28.1488 35.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
26.9573 29.9618 36.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9794 31.3096 36.3447 N 0 0 0 0 0 0 0 0 0 0 0 0
30.0947 27.8982 31.3880 N 0 0 0 0 0 0 0 0 0 0 0 0
30.0424 27.6650 30.3879 H 0 0 0 0 0 0 0 0 0 0 0 0
29.5358 28.7578 31.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5702 29.7598 36.7955 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5418 30.3817 35.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5578 30.6338 35.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
27.7042 31.0704 36.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2749 31.8349 37.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
31.0221 28.1682 34.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3022 27.1062 34.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
31.4370 28.5454 35.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
28.7614 27.3183 33.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8266 27.7886 33.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
28.4993 26.4733 34.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
31.6491 28.9105 33.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7183 29.0480 33.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
31.2174 29.9147 32.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
31.5152 28.1761 31.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9164 28.7956 30.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
32.0589 27.2259 31.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
29.4384 26.7899 32.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1966 26.0304 32.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
28.6896 26.3405 31.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2233 29.8904 38.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9825 30.1347 38.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
24.5486 29.4274 35.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7696 29.3224 34.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
23.2317 29.2342 36.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4576 28.9798 35.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9061 29.6980 38.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6599 29.8027 39.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
22.9110 29.3718 37.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8857 29.2215 38.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0
1 18 1 0
1 2 1 0
2 3 2 0
2 11 1 0
3 4 1 0
3 5 1 0
5 10 1 0
5 13 2 0
6 13 1 0
6 11 2 0
7 8 1 0
7 9 1 0
7 24 1 0
7 27 1 0
10 30 2 0
10 32 1 0
11 12 1 0
13 14 1 0
15 16 1 0
15 17 1 0
15 21 1 0
18 19 1 0
18 20 1 0
18 27 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
27 28 1 0
27 29 1 0
30 31 1 0
30 36 1 0
32 33 1 0
32 34 2 0
34 35 1 0
34 38 1 0
36 37 1 0
36 38 2 0
38 39 1 0
M CHG 1 7 1
M END
$$$$
t22
RDKit 3D
33 34 0 0 1 0 0 0 0 0999 V2000
26.4465 22.6728 46.4803 N 0 0 0 0 0 0 0 0 0 0 0 0
26.1995 21.3044 46.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1338 20.7733 47.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4448 21.4295 47.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
26.8062 18.9931 45.9634 N 0 0 0 0 0 0 0 0 0 0 0 0
28.0667 24.7165 47.7359 N 0 0 0 0 0 0 0 0 0 0 0 0
28.2546 23.8242 48.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
28.4569 25.4327 48.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
24.8966 19.3939 47.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9905 20.3403 45.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8584 20.6326 45.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1319 23.2369 45.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0617 22.5568 44.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6278 24.1513 44.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
25.8329 23.6069 47.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7977 23.8146 47.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
25.8112 23.1296 48.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7590 18.5530 46.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6451 17.4729 46.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
28.5969 23.5124 45.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0502 22.6557 46.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
29.1409 23.6358 44.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8191 19.0295 48.1461 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8112 24.7665 46.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5066 25.6732 45.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
29.8718 24.8667 46.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
26.5837 24.9358 47.6452 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2725 25.4055 48.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
26.3920 25.6401 46.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5569 17.6297 48.2449 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3270 17.2030 47.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
22.6748 17.5013 48.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3926 17.1064 48.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
1 15 1 0
1 2 1 0
2 3 2 0
2 10 1 0
3 4 1 0
3 9 1 0
5 10 2 0
5 18 1 0
6 7 1 0
6 8 1 0
6 24 1 0
6 27 1 0
9 18 2 0
9 23 1 0
10 11 1 0
12 13 1 0
12 14 1 0
12 20 1 0
15 16 1 0
15 17 1 0
15 27 1 0
18 19 1 0
20 21 1 0
20 22 1 0
20 24 1 0
23 30 1 0
24 25 1 0
24 26 1 0
27 28 1 0
27 29 1 0
30 31 1 0
30 32 1 0
30 33 1 0
M CHG 1 6 1
M END
$$$$
t23
RDKit 3D
29 30 0 0 1 0 0 0 0 0999 V2000
30.0808 36.1688 11.3556 N 0 0 0 0 0 0 0 0 0 0 0 0
32.5260 37.0062 8.6568 N 0 0 0 0 0 0 0 0 0 0 0 0
31.2221 36.6514 10.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4840 37.6088 9.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3709 36.9772 11.9602 N 0 0 0 0 0 0 0 0 0 0 0 0
27.8330 37.7547 11.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
26.5233 37.3953 12.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
31.4375 36.5532 9.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6907 36.0953 8.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
32.2574 37.2911 11.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2178 37.4136 12.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
33.3929 37.7738 10.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1817 38.2600 11.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
35.0282 38.2593 8.4932 Br 0 0 0 0 0 0 0 0 0 0 0 0
29.3277 35.0442 10.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9540 34.4682 10.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
29.0546 34.3262 11.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
29.7346 36.6216 12.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3294 36.0656 13.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
29.9903 37.6824 12.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
28.0864 35.5483 10.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3359 36.4014 9.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
27.7206 34.7542 9.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
26.9534 35.9347 10.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5693 35.0769 11.5453 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1264 36.3590 10.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
28.2433 36.5103 13.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0232 37.1462 13.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
27.9551 35.4854 13.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0
1 18 1 0
1 3 1 0
2 8 2 0
2 4 1 0
3 10 2 0
3 8 1 0
4 12 2 0
4 14 1 0
5 6 1 0
5 7 1 0
5 24 1 0
5 27 1 0
8 9 1 0
10 11 1 0
10 12 1 0
12 13 1 0
15 16 1 0
15 17 1 0
15 21 1 0
18 19 1 0
18 20 1 0
18 27 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
27 28 1 0
27 29 1 0
M CHG 1 5 1
M END
$$$$
t24
RDKit 3D
36 37 0 0 1 0 0 0 0 0999 V2000
40.7123 20.7902 29.3837 N 0 0 0 0 0 0 0 0 0 0 0 0
44.4396 20.5514 29.3575 N 0 0 0 0 0 0 0 0 0 0 0 0
42.0331 20.8507 29.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
44.7199 20.9580 30.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7686 22.3935 27.9604 N 0 0 0 0 0 0 0 0 0 0 0 0
38.0548 23.0786 27.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
39.6370 22.9418 28.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
43.1242 20.5124 29.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9748 20.1957 27.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
42.3889 21.2664 31.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6353 21.5365 31.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
46.4258 21.0276 31.1381 S 0 0 0 0 0 0 0 0 0 0 0 0
43.7291 21.3208 31.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9705 21.6425 32.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
40.3152 19.8552 28.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3787 19.3498 28.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
41.0457 19.0418 28.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
39.6469 21.4979 30.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0409 22.4522 30.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
39.3485 20.9005 31.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
40.1781 20.5827 26.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1855 19.8425 26.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
41.0382 21.2418 26.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
38.8958 21.3895 26.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8947 21.9461 25.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
38.0039 20.7536 26.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
38.3968 21.8532 29.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7377 20.9924 29.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
37.8245 22.6338 29.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
47.2838 20.4650 29.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
47.0525 21.1395 28.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
46.9468 19.4565 29.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
48.7844 20.4505 29.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
49.0571 19.7669 30.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
49.2995 20.1115 28.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
49.1643 21.4492 30.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0
1 18 1 0
1 3 1 0
2 8 2 0
2 4 1 0
3 10 2 0
3 8 1 0
4 13 2 0
4 12 1 0
5 6 1 0
5 7 1 0
5 24 1 0
5 27 1 0
8 9 1 0
10 11 1 0
10 13 1 0
12 30 1 0
13 14 1 0
15 16 1 0
15 17 1 0
15 21 1 0
18 19 1 0
18 20 1 0
18 27 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
27 28 1 0
27 29 1 0
30 31 1 0
30 32 1 0
30 33 1 0
33 34 1 0
33 35 1 0
33 36 1 0
M CHG 1 5 1
M END
$$$$
t25
RDKit 3D
33 34 0 0 1 0 0 0 0 0999 V2000
39.6278 29.1868 35.6342 N 0 0 0 0 0 0 0 0 0 0 0 0
39.2469 26.6413 38.3436 N 0 0 0 0 0 0 0 0 0 0 0 0
39.6774 28.5897 36.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7517 27.3344 39.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1675 29.3339 33.1891 N 0 0 0 0 0 0 0 0 0 0 0 0
41.8524 29.5588 32.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
41.6881 28.7476 33.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
39.2256 27.2846 37.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8290 26.6679 36.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
40.1906 29.2463 38.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5520 30.2701 37.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
40.2323 28.6253 39.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
40.6276 29.1486 40.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
38.6163 28.7695 34.6499 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1713 29.6478 34.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
37.7707 28.2744 35.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
39.8134 26.7628 40.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
40.4409 30.3932 35.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4073 30.3066 35.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
39.9340 31.2810 35.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
39.2277 27.8315 33.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4171 27.3090 33.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
39.8352 27.0609 34.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
40.0672 28.5491 32.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5360 27.8150 31.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
39.4667 29.2269 31.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
40.7658 30.6165 33.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
39.9205 31.0383 33.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
41.6104 31.3064 33.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
39.3036 25.4315 40.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2415 25.4016 40.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
39.8896 24.7603 40.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
39.3981 25.0761 41.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0
1 18 1 0
1 3 1 0
2 8 2 0
2 4 1 0
3 10 2 0
3 8 1 0
4 12 2 0
4 17 1 0
5 6 1 0
5 7 1 0
5 24 1 0
5 27 1 0
8 9 1 0
10 11 1 0
10 12 1 0
12 13 1 0
14 15 1 0
14 16 1 0
14 21 1 0
17 30 1 0
18 19 1 0
18 20 1 0
18 27 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
27 28 1 0
27 29 1 0
30 31 1 0
30 32 1 0
30 33 1 0
M CHG 1 5 1
M END
$$$$
t26
RDKit 3D
36 37 0 0 1 0 0 0 0 0999 V2000
13.8167 28.9749 38.5515 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9457 28.2257 41.5184 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8710 28.6733 40.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7500 29.5387 39.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7340 29.2687 41.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7055 29.4106 42.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6532 29.7099 40.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8304 28.5641 39.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6483 28.1006 38.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9624 25.7935 42.7044 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0707 25.5778 42.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1433 24.9824 43.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3286 30.1135 38.0245 Br 0 0 0 0 0 0 0 0 0 0 0 0
11.5207 30.3001 41.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3017 28.1929 40.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3762 28.8630 40.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0273 28.5915 41.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7884 27.9954 42.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8601 28.9510 43.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7900 27.5822 43.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6738 26.7745 40.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8561 26.3111 39.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5342 26.8244 39.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0535 25.8819 41.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9601 26.2252 42.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2320 24.8625 41.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7849 26.9968 43.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4076 26.6359 44.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7698 27.4439 43.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4045 30.4453 42.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4469 29.4640 42.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2005 31.0940 42.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0608 31.0855 42.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2451 30.4677 42.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9823 32.0620 42.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9203 31.2188 43.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0
1 4 1 0
2 15 1 0
2 18 1 0
2 3 1 0
3 5 2 0
3 8 1 0
4 7 2 0
4 13 1 0
5 6 1 0
5 7 1 0
7 14 1 0
8 9 1 0
10 11 1 0
10 12 1 0
10 24 1 0
10 27 1 0
14 30 1 0
15 16 1 0
15 17 1 0
15 21 1 0
18 19 1 0
18 20 1 0
18 27 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
27 28 1 0
27 29 1 0
30 31 1 0
30 32 1 0
30 33 1 0
33 34 1 0
33 35 1 0
33 36 1 0
M CHG 1 10 1
M END
$$$$
t27
RDKit 3D
37 38 0 0 1 0 0 0 0 0999 V2000
15.8327 40.5269 36.7488 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0737 43.1082 34.0642 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0449 41.8629 34.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1750 40.6588 33.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3354 40.6993 32.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9629 39.4092 36.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1346 39.4130 34.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8757 41.7070 36.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7427 42.5723 36.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2711 45.1168 33.0321 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7080 44.3317 33.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6154 45.6690 32.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9270 38.1746 36.6334 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2576 38.1957 34.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5426 44.2957 34.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1577 44.0062 35.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2190 44.8890 34.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8586 43.2225 32.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7861 42.9798 32.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1007 42.4932 32.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3645 45.1364 35.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5994 44.5027 35.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7134 45.8254 36.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7315 45.9643 34.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4179 46.7195 33.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8466 46.4824 34.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3456 44.5926 32.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9056 44.4980 31.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1439 45.3382 32.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7485 38.2527 38.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7346 37.2305 38.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7888 38.7171 38.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5819 38.7787 38.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4052 38.1949 32.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3317 38.6934 32.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5350 38.6453 32.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4666 37.1525 32.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0
1 6 1 0
2 15 1 0
2 18 1 0
2 3 1 0
3 4 2 0
3 8 1 0
4 5 1 0
4 7 1 0
6 7 2 0
6 13 1 0
7 14 1 0
8 9 1 0
10 11 1 0
10 12 1 0
10 24 1 0
10 27 1 0
13 30 1 0
14 34 1 0
15 16 1 0
15 17 1 0
15 21 1 0
18 19 1 0
18 20 1 0
18 27 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
27 28 1 0
27 29 1 0
30 31 1 0
30 32 1 0
30 33 1 0
34 35 1 0
34 36 1 0
34 37 1 0
M CHG 1 10 1
M END
$$$$
t28
RDKit 3D
33 34 0 0 1 0 0 0 0 0999 V2000
31.2076 29.4309 42.3739 N 0 0 0 0 0 0 0 0 0 0 0 0
34.2107 29.2272 44.5742 N 0 0 0 0 0 0 0 0 0 0 0 0
32.9736 29.6308 44.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5147 30.3777 43.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1892 30.6095 44.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5778 31.0912 45.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
30.9441 31.0046 44.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4079 29.0909 42.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9201 28.3101 42.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
35.3795 27.1429 46.1980 N 0 0 0 0 0 0 0 0 0 0 0 0
35.6986 26.5449 46.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
34.3624 26.9861 46.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
29.0065 30.7537 42.2956 Cl 0 0 0 0 0 0 0 0 0 0 0 0
30.1249 31.9507 44.7656 O 0 0 0 0 0 0 0 0 0 0 0 0
35.2502 28.7229 43.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2239 29.1641 43.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
35.0571 29.0509 42.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
34.5893 29.5138 45.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7020 29.4101 46.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
34.9393 30.5498 46.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
35.3169 27.2009 43.7092 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8637 26.8456 42.8282 H 0 0 0 0 0 0 0 0 0 0 0 0
34.3104 26.7698 43.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
36.0208 26.6666 44.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9658 25.5732 44.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
37.0788 26.9505 44.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
35.6498 28.5709 46.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6601 28.8246 46.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
35.6270 28.6268 47.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
30.5605 32.5647 45.9787 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4839 33.1324 45.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
29.7856 33.2711 46.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
30.6787 31.8238 46.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0
1 4 1 0
2 15 1 0
2 18 1 0
2 3 1 0
3 5 2 0
3 8 1 0
4 7 2 0
4 13 1 0
5 6 1 0
5 7 1 0
7 14 1 0
8 9 1 0
10 11 1 0
10 12 1 0
10 24 1 0
10 27 1 0
14 30 1 0
15 16 1 0
15 17 1 0
15 21 1 0
18 19 1 0
18 20 1 0
18 27 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
27 28 1 0
27 29 1 0
30 31 1 0
30 32 1 0
30 33 1 0
M CHG 1 10 1
M END
$$$$
t29
RDKit 3D
35 37 0 0 1 0 0 0 0 0999 V2000
17.0027 25.2867 52.0315 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3039 26.5946 48.7821 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1596 26.0958 50.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3772 27.2353 50.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6271 27.5370 51.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1008 25.8476 49.9061 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7526 24.9770 49.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5441 28.0437 49.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5311 27.6790 48.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6454 22.8628 52.8440 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9609 22.1609 53.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3944 23.0517 51.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1364 24.4972 52.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1879 24.5737 53.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0908 24.9121 52.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7697 25.3681 52.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9108 25.5335 52.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8379 26.2253 53.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0201 23.0412 52.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9957 22.5594 52.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7722 22.9755 51.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0008 22.2502 52.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9107 21.2406 52.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2821 22.1647 53.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4427 24.1033 53.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0531 24.0191 54.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3888 24.1191 53.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7572 29.1893 49.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9911 29.4787 50.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7005 28.4773 47.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4587 28.2094 46.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9445 29.9717 48.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3315 30.8576 48.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9173 29.6143 47.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0730 30.2183 46.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0
1 16 1 0
1 3 1 0
2 6 2 0
2 9 1 0
3 4 2 0
3 6 1 0
4 5 1 0
4 8 1 0
6 7 1 0
8 28 1 0
8 9 2 0
9 30 1 0
10 11 1 0
10 12 1 0
10 22 1 0
10 25 1 0
13 14 1 0
13 15 1 0
13 19 1 0
16 17 1 0
16 18 1 0
16 25 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
22 24 1 0
25 26 1 0
25 27 1 0
28 29 1 0
28 32 2 0
30 31 1 0
30 34 2 0
32 33 1 0
32 34 1 0
34 35 1 0
M CHG 1 10 1
M END
$$$$
t30
RDKit 3D
41 43 0 0 1 0 0 0 0 0999 V2000
21.2040 17.6313 31.4522 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6393 17.7630 29.1727 N 0 0 0 0 0 0 0 0 0 0 0 0
19.3158 17.1866 29.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0777 17.4715 28.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1011 17.5132 28.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1723 16.7289 28.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7868 17.0411 30.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6406 15.9546 30.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8667 17.2214 30.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1567 16.8930 32.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4685 19.2173 29.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4460 19.4889 29.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9814 15.7849 32.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7335 15.4918 32.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0254 19.0926 31.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8526 19.5954 31.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0912 19.4582 32.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1684 16.5308 34.8664 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6792 19.5142 30.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8729 19.0290 31.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5593 20.5921 31.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
21.6221 18.8423 28.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8986 18.7424 27.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5225 19.1845 28.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
20.4810 19.8482 28.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8323 20.8276 28.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0193 19.9947 27.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7594 12.9679 33.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0238 13.0220 32.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6293 11.9552 33.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5930 11.1755 32.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8925 15.0548 34.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2724 17.1987 33.6824 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5728 18.0261 33.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7121 13.9934 34.3395 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9943 15.4714 35.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9158 14.9475 35.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
24.6664 11.7881 34.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5038 10.8485 35.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6630 11.7552 34.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
24.6580 12.6013 35.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0
1 7 1 0
1 10 1 0
2 3 1 0
2 4 1 0
2 11 1 0
2 5 1 0
5 6 1 0
5 22 1 0
5 7 1 0
7 8 1 0
7 9 1 0
10 13 2 0
10 33 1 0
11 12 1 0
11 25 1 0
11 19 1 0
13 14 1 0
13 32 1 0
15 16 1 0
15 17 1 0
15 19 1 0
18 33 2 0
18 36 1 0
19 20 1 0
19 21 1 0
22 23 1 0
22 24 1 0
22 25 1 0
25 26 1 0
25 27 1 0
28 29 1 0
28 30 2 0
28 35 1 0
30 31 1 0
30 38 1 0
32 36 2 0
32 35 1 0
33 34 1 0
36 37 1 0
38 39 1 0
38 40 1 0
38 41 1 0
M CHG 1 2 1
M END
$$$$
t31
RDKit 3D
40 42 0 0 1 0 0 0 0 0999 V2000
27.5523 35.7874 15.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9419 37.8956 14.8258 N 0 0 0 0 0 0 0 0 0 0 0 0
25.7538 37.4436 15.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
25.1042 38.4505 14.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1738 36.8596 13.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2136 36.6621 13.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
26.7053 35.5579 14.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8081 35.0025 14.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
27.2429 34.9391 13.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
27.5360 34.8830 16.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1483 38.7663 14.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8344 39.7482 15.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
27.0973 33.5589 16.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7769 33.1834 15.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
28.6588 36.7573 15.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1179 36.7042 14.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
29.4769 36.4944 16.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
27.9616 34.3976 19.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
28.1898 38.1756 15.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7785 38.1993 16.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
29.0654 38.8336 15.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1485 37.5243 12.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6565 37.7172 11.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
28.0140 36.8908 12.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
27.5684 38.8449 13.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6375 39.0472 13.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
27.0258 39.6636 12.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
27.0832 32.6654 17.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9530 35.2255 17.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2917 36.2346 18.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
27.5232 33.1325 18.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5460 32.5048 19.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6347 31.4060 17.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6068 30.4687 18.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9408 30.8265 19.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
27.6178 30.3150 18.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0775 29.1501 17.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7144 28.7795 17.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0360 28.3964 18.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
25.0733 29.2788 17.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0
1 7 1 0
1 10 1 0
2 3 1 0
2 4 1 0
2 11 1 0
2 5 1 0
5 6 1 0
5 22 1 0
5 7 1 0
7 8 1 0
7 9 1 0
10 13 2 0
10 29 1 0
11 12 1 0
11 25 1 0
11 19 1 0
13 14 1 0
13 28 1 0
15 16 1 0
15 17 1 0
15 19 1 0
18 29 2 0
18 31 1 0
19 20 1 0
19 21 1 0
22 23 1 0
22 24 1 0
22 25 1 0
25 26 1 0
25 27 1 0
28 31 2 0
28 33 1 0
29 30 1 0
31 32 1 0
33 34 1 0
34 35 1 0
34 36 1 0
34 37 1 0
37 38 1 0
37 39 1 0
37 40 1 0
M CHG 1 2 1
M END
$$$$
t32
RDKit 3D
41 43 0 0 1 0 0 0 0 0999 V2000
19.0309 51.7773 19.2877 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2770 52.5406 20.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6867 53.8057 20.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6049 54.2450 20.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4916 50.8537 18.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4026 50.7434 18.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2570 52.7928 21.5320 N 0 0 0 0 0 0 0 0 0 0 0 0
20.3468 52.1255 18.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7638 51.2903 18.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0097 50.4839 20.3121 N 0 0 0 0 0 0 0 0 0 0 0 0
20.1722 50.6706 20.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7365 50.1568 20.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9006 51.6119 16.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3486 50.9164 16.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0233 52.0741 16.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9237 52.7608 17.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4040 53.7128 17.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7203 52.8853 16.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4974 55.9757 22.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0419 55.0592 22.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0069 57.1779 22.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9982 57.2235 23.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0573 52.1000 20.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6787 51.1107 20.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9097 54.5443 21.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1557 49.4894 18.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5031 49.0579 19.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0928 48.8082 17.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2503 55.8053 21.8880 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4189 51.8955 19.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4053 52.5900 20.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
22.4279 51.7890 19.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7056 54.0127 21.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0620 54.5687 22.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6091 49.3928 19.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3797 49.3632 18.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6847 48.4526 19.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3295 58.4900 22.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2123 59.0188 23.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3382 58.3807 22.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9383 59.1098 21.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
1 8 1 0
1 2 1 0
2 3 2 0
2 23 1 0
3 4 1 0
3 25 1 0
5 6 1 0
5 13 1 0
5 26 1 0
7 23 2 0
7 33 1 0
8 9 1 0
8 16 1 0
8 30 1 0
10 11 1 0
10 12 1 0
10 35 1 0
10 30 1 0
13 14 1 0
13 15 1 0
13 16 1 0
16 17 1 0
16 18 1 0
19 20 1 0
19 21 2 0
19 29 1 0
21 22 1 0
21 38 1 0
23 24 1 0
25 33 2 0
25 29 1 0
26 27 1 0
26 28 1 0
26 35 1 0
30 31 1 0
30 32 1 0
33 34 1 0
35 36 1 0
35 37 1 0
38 39 1 0
38 40 1 0
38 41 1 0
M CHG 1 10 1
M END
$$$$
t33
RDKit 3D
37 39 0 0 1 0 0 0 0 0999 V2000
31.8088 16.1905 49.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
31.4502 15.4950 47.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5591 15.8678 47.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
31.1937 14.0268 48.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1412 14.0062 48.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
31.2548 13.3545 47.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
31.9855 13.3751 49.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9328 12.9304 49.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
31.3766 12.5597 49.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
32.2943 14.2850 50.6675 N 0 0 0 0 0 0 0 0 0 0 0 0
31.4608 14.8758 50.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
32.4091 13.7443 51.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
33.4908 15.3066 50.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3824 16.0238 51.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
34.4143 14.7290 50.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
33.2474 15.8681 49.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4839 14.8771 48.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
31.1253 19.4105 50.7172 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7607 19.4842 50.4828 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1555 20.3132 50.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
29.7779 17.4868 49.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1763 16.7433 48.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
31.1556 17.2955 49.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8089 18.2988 50.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8815 18.2399 50.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
31.8946 20.3138 51.3946 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2199 21.4554 51.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7774 22.0563 51.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
31.9642 22.0771 52.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
30.4664 21.1621 52.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
33.8009 16.4799 47.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7427 17.5727 47.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
34.8166 16.1661 47.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
32.7187 15.8505 46.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1036 14.9565 46.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
32.4613 16.5940 46.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
29.0622 18.5441 49.8011 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 16 1 0
1 23 1 0
2 3 1 0
2 34 1 0
2 4 1 0
4 5 1 0
4 6 1 0
4 7 1 0
7 8 1 0
7 9 1 0
7 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
13 14 1 0
13 15 1 0
13 16 1 0
16 17 1 0
16 31 1 0
18 24 2 0
18 19 1 0
18 26 1 0
19 20 1 0
19 37 2 0
21 22 1 0
21 23 2 0
21 37 1 0
23 24 1 0
24 25 1 0
26 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
31 32 1 0
31 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
M CHG 1 10 1
M END
$$$$
t34
RDKit 3D
40 42 0 0 1 0 0 0 0 0999 V2000
16.4599 22.7663 21.5498 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4994 22.8641 22.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1054 24.1001 23.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5659 25.0156 22.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9731 21.5314 20.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7628 21.7204 20.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9327 21.7952 24.0890 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6376 23.7263 20.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1004 24.6724 20.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8667 23.3540 21.7524 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6934 23.9075 21.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1727 23.5343 22.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9750 21.3471 19.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9757 21.0866 20.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2776 20.6404 19.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0129 22.8555 19.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6041 22.9453 18.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9877 23.1772 19.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8737 21.7564 23.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1169 20.7501 22.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1434 24.2018 24.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9513 20.9012 21.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2533 19.9012 21.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5665 20.8143 22.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2077 23.9810 20.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7302 23.5785 19.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4008 25.0545 20.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5872 23.0242 24.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8351 23.0136 25.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8584 25.4739 24.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2016 21.8602 21.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7712 21.7318 22.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8628 21.6422 21.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8757 25.6103 25.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2080 25.0965 26.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9149 25.2050 25.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7132 27.0914 25.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9696 27.2501 26.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6657 27.5266 26.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3986 27.6337 24.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0
1 8 1 0
1 2 1 0
2 3 2 0
2 19 1 0
3 4 1 0
3 21 1 0
5 6 1 0
5 13 1 0
5 22 1 0
7 19 2 0
7 28 1 0
8 9 1 0
8 16 1 0
8 25 1 0
10 11 1 0
10 12 1 0
10 31 1 0
10 25 1 0
13 14 1 0
13 15 1 0
13 16 1 0
16 17 1 0
16 18 1 0
19 20 1 0
21 28 2 0
21 30 1 0
22 23 1 0
22 24 1 0
22 31 1 0
25 26 1 0
25 27 1 0
28 29 1 0
30 34 1 0
31 32 1 0
31 33 1 0
34 35 1 0
34 36 1 0
34 37 1 0
37 38 1 0
37 39 1 0
37 40 1 0
M CHG 1 10 1
M END
$$$$
t35
RDKit 3D
36 38 0 0 1 0 0 0 0 0999 V2000
33.6383 49.0797 43.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5027 49.2920 43.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5425 49.2722 44.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
31.2844 49.5310 43.2659 N 0 0 0 0 0 0 0 0 0 0 0 0
31.2250 49.5616 41.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2205 49.7274 41.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
32.3011 49.3727 41.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5255 49.1180 41.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4247 48.9578 41.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
32.1640 49.4075 39.6478 N 0 0 0 0 0 0 0 0 0 0 0 0
33.1902 49.0073 38.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7556 49.0281 37.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
33.3765 47.5071 38.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8934 47.1345 39.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
33.8392 47.1127 37.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
31.0362 50.0072 38.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4054 50.6082 39.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
30.1868 48.8278 38.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5707 48.4779 39.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
29.4840 49.2099 37.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
31.9315 46.9360 38.7466 N 0 0 0 0 0 0 0 0 0 0 0 0
31.6157 47.0819 39.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
31.9674 45.9192 38.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
35.1575 48.7748 43.7850 Cl 0 0 0 0 0 0 0 0 0 0 0 0
30.8798 47.5543 37.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3330 47.7208 36.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
30.1170 46.7792 37.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
34.0944 50.1949 38.4533 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7538 50.3884 39.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
34.7265 50.0589 37.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
33.1286 51.4180 38.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1295 52.0210 39.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
33.5196 52.0594 37.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
31.6344 51.0244 37.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5707 50.6207 36.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
31.0226 51.9330 37.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0
1 2 1 0
1 24 1 0
2 3 1 0
2 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
7 10 1 0
8 9 1 0
10 16 1 0
10 11 1 0
11 12 1 0
11 28 1 0
11 13 1 0
13 14 1 0
13 15 1 0
13 21 1 0
16 17 1 0
16 34 1 0
16 18 1 0
18 19 1 0
18 20 1 0
18 25 1 0
21 22 1 0
21 23 1 0
21 25 1 0
25 26 1 0
25 27 1 0
28 29 1 0
28 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
M CHG 1 21 1
M END
$$$$
t36
RDKit 3D
28 29 0 0 1 0 0 0 0 0999 V2000
31.6571 24.2738 27.1182 N 0 0 0 0 0 0 0 0 0 0 0 0
33.5859 24.3833 33.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
33.5370 24.9758 34.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
33.7309 25.0484 32.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
31.4614 22.1919 29.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3815 21.3629 29.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
31.9889 23.4250 29.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4574 23.7752 30.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
31.0327 22.0059 27.6922 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3789 20.4935 27.1973 Cl 0 0 0 0 0 0 0 0 0 0 0 0
32.0645 24.4192 28.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4738 25.3977 28.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
32.3162 22.8548 31.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3696 22.3070 31.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
31.1460 23.0575 26.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8226 22.9495 25.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
32.2704 23.6916 33.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0856 23.0740 33.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
31.5112 24.4779 32.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
34.7553 23.4695 33.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6501 24.0875 33.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
34.6190 22.8542 34.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
33.5163 21.8959 31.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3467 21.1341 32.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
33.6209 21.3651 30.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
34.8346 22.6224 32.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0927 23.2604 31.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
35.6427 21.8894 32.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0
1 15 1 0
2 3 1 0
2 4 1 0
2 20 1 0
2 17 1 0
5 6 1 0
5 7 2 0
5 9 1 0
7 11 1 0
7 8 1 0
8 13 1 0
9 15 2 0
9 10 1 0
11 12 1 0
13 14 1 0
13 23 1 0
13 17 1 0
15 16 1 0
17 18 1 0
17 19 1 0
20 21 1 0
20 22 1 0
20 26 1 0
23 24 1 0
23 25 1 0
23 26 1 0
26 27 1 0
26 28 1 0
M CHG 1 2 1
M END
$$$$
t37
RDKit 3D
28 29 0 0 1 0 0 0 0 0999 V2000
13.5443 51.9047 36.3930 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1396 52.6927 36.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3218 51.5753 36.9839 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2060 49.3596 34.8715 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 50.8126 35.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9568 50.2271 34.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7661 51.2441 34.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0874 51.6350 33.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0554 49.9424 35.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0338 50.1896 36.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1036 52.4046 35.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2777 52.8484 34.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8333 53.1815 35.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5288 50.8251 36.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2137 50.5338 37.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6718 51.2433 35.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2568 49.0407 33.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1793 48.5750 33.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0510 49.8789 33.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2423 50.0468 32.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7658 50.0884 34.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9654 50.3952 33.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2549 49.2162 33.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2172 49.2780 32.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3116 48.9986 31.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1497 49.6556 35.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9208 49.1904 36.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3857 48.8903 35.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
1 14 1 0
1 11 1 0
4 17 2 0
4 9 1 0
5 7 1 0
5 6 1 0
6 19 1 0
6 9 2 0
7 8 1 0
7 21 1 0
7 11 1 0
9 10 1 0
11 12 1 0
11 13 1 0
14 15 1 0
14 16 1 0
14 26 1 0
17 18 1 0
17 24 1 0
19 20 1 0
19 24 2 0
21 22 1 0
21 23 1 0
21 26 1 0
24 25 1 0
26 27 1 0
26 28 1 0
M CHG 1 1 1
M END
$$$$
t38
RDKit 3D
36 37 0 0 0 0 0 0 0 0999 V2000
16.8961 49.0112 22.3400 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6734 47.8724 22.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8746 47.6363 21.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2459 48.3515 21.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0560 45.7179 23.6935 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8404 48.7511 20.1293 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2872 48.3772 19.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4870 47.9819 20.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6497 46.4883 22.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3409 46.8548 23.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4400 46.9124 24.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6598 49.2521 23.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8280 49.0183 24.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4028 50.3197 23.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3443 50.1181 21.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8582 51.0577 21.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4136 50.3115 21.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1973 45.5648 22.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7362 44.6481 23.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4711 48.4592 22.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7108 47.3961 22.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6701 48.5203 23.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
17.0709 49.8607 19.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5968 50.6347 19.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4942 48.9045 19.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6013 49.9285 19.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5123 49.8916 18.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1216 50.8516 19.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9057 48.9834 21.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6474 50.0445 21.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9922 48.4286 21.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7888 46.4077 21.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5980 45.2471 21.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4614 45.3294 20.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
21.0500 44.3368 21.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9708 45.1923 22.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
1 15 1 0
1 2 1 0
2 3 2 0
2 10 1 0
3 4 1 0
3 9 1 0
5 10 2 0
5 18 1 0
6 7 1 0
6 8 1 0
6 26 1 0
6 29 1 0
9 18 2 0
9 32 1 0
10 11 1 0
12 13 1 0
12 14 1 0
12 20 1 0
15 16 1 0
15 17 1 0
15 23 1 0
18 19 1 0
20 21 1 0
20 22 1 0
20 29 1 0
23 24 1 0
23 25 1 0
23 26 1 0
26 27 1 0
26 28 1 0
29 30 1 0
29 31 1 0
32 33 1 0
33 34 1 0
33 35 1 0
33 36 1 0
M CHG 1 6 1
M END
$$$$
t39
RDKit 3D
45 46 0 0 0 0 0 0 0 0999 V2000
17.1279 25.9032 8.1933 N 0 0 0 0 0 0 0 0 0 0 0 0
18.2929 25.1375 8.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4860 24.0727 7.2722 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7166 23.8053 6.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5447 24.6385 9.0548 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9482 24.8138 9.9937 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8448 24.3207 9.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4232 24.2078 10.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6580 23.3050 7.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3838 25.3522 9.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3695 26.1494 9.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9686 27.0429 9.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2008 27.7362 8.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8863 27.6413 9.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0611 25.7328 7.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4985 25.5908 6.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4714 26.6523 7.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6512 23.6270 8.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5907 23.0848 8.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1196 24.5759 7.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6694 23.6429 7.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4827 24.4100 6.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6016 26.6045 10.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7226 27.4747 11.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2899 25.8394 10.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6860 22.3031 6.3234 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2035 24.8397 8.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6622 25.7852 8.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4607 24.0351 8.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1688 26.1179 10.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9631 25.9364 11.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4371 26.8476 10.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8705 21.4978 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0154 20.9926 7.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7413 22.1237 6.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
20.6852 20.4539 5.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4950 20.9621 4.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7878 19.8611 5.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9051 19.5423 5.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0854 19.0310 6.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7947 20.1406 4.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7151 18.5062 3.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8501 17.8688 4.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5640 18.9864 2.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5993 17.8648 3.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
1 15 1 0
1 2 1 0
2 3 2 0
2 10 1 0
3 4 1 0
3 9 1 0
5 10 2 0
5 18 1 0
6 7 1 0
6 8 1 0
6 27 1 0
6 30 1 0
9 18 2 0
9 26 1 0
10 11 1 0
12 13 1 0
12 14 1 0
12 23 1 0
15 16 1 0
15 17 1 0
15 20 1 0
18 19 1 0
20 21 1 0
20 22 1 0
20 27 1 0
23 24 1 0
23 25 1 0
23 30 1 0
26 33 1 0
27 28 1 0
27 29 1 0
30 31 1 0
30 32 1 0
33 34 1 0
33 35 1 0
33 36 1 0
36 37 1 0
36 38 1 0
36 39 1 0
39 40 1 0
39 41 1 0
39 42 1 0
42 43 1 0
42 44 1 0
42 45 1 0
M CHG 1 6 1
M END
$$$$
t40
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
15.2334 41.2406 28.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2261 40.9060 28.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0697 42.2578 29.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9302 42.7418 29.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8612 42.7120 29.7765 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7765 42.1076 29.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8385 42.5266 29.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7980 41.0614 28.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0927 40.6494 27.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2614 39.8534 27.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6509 40.4844 27.7283 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7172 39.4817 26.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7836 39.4724 26.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4813 39.7698 25.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9919 38.0715 27.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2037 37.4379 26.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8911 38.0403 27.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8263 37.4457 27.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0484 36.3904 28.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8904 37.4922 27.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3016 40.9613 28.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2801 42.0578 28.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5713 40.6747 27.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8252 40.4282 29.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5678 40.6096 30.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9329 40.9987 29.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4409 38.9563 29.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6970 38.7232 28.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0089 38.6963 30.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6288 38.0715 29.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5499 37.3103 29.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4839 38.5679 29.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 9 2 0
1 3 1 0
3 4 1 0
3 5 2 0
5 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
8 11 1 0
9 10 1 0
11 12 1 0
11 21 1 0
12 13 1 0
12 14 1 0
12 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
18 20 1 0
18 30 1 0
21 22 1 0
21 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
24 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
30 31 1 0
30 32 1 0
M CHG 1 30 1
M END
$$$$
t41
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
23.5080 41.2255 33.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1479 40.4796 33.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
22.9421 41.3729 34.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3691 42.2882 35.8812 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4067 43.0823 35.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6968 43.7914 36.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
25.0700 43.0435 34.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5710 42.0642 33.3796 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9908 41.9192 32.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1218 43.8889 33.9117 N 0 0 0 0 0 0 0 0 0 0 0 0
26.8848 43.7217 32.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8919 44.1457 32.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
27.0612 42.6577 32.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1945 44.3689 31.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7315 44.0452 30.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
25.1655 44.0104 31.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
26.2098 45.8892 31.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8449 46.2638 30.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
27.2128 46.2954 31.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6524 44.8874 34.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7565 44.4382 35.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
27.6746 45.1805 34.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
25.7861 46.1420 34.9384 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7361 45.8936 35.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1149 46.7209 35.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
25.8948 47.0533 33.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9265 47.3406 33.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
25.3295 47.9720 33.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2825 46.4373 32.5118 N 0 0 0 0 0 0 0 0 0 0 0 0
24.7054 47.1577 32.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
24.5954 45.7212 32.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5005 40.2382 35.4802 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 8 2 0
1 3 1 0
3 4 2 0
3 32 1 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
7 10 1 0
8 9 1 0
10 11 1 0
10 20 1 0
11 12 1 0
11 13 1 0
11 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
17 29 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
23 26 1 0
26 27 1 0
26 28 1 0
26 29 1 0
29 30 1 0
29 31 1 0
M CHG 1 29 1
M END
$$$$
t42
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
15.0579 27.2105 26.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3970 27.5124 26.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8542 28.3368 25.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2261 26.8217 27.0387 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6613 25.7841 27.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3790 25.2739 28.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3185 25.3676 27.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5271 26.1391 26.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4713 25.9227 26.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0608 28.1331 25.0165 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14.8108 24.2928 28.3872 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3697 23.9673 28.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7780 24.8880 28.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1064 23.4204 29.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9412 23.1442 27.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2356 23.6295 26.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8455 23.1107 27.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4438 21.7091 27.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2107 21.1941 28.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9641 21.1555 26.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9108 21.6329 26.9450 N 0 0 0 0 0 0 0 0 0 0 0 0
15.2377 22.5020 26.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0582 20.9204 26.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6528 23.5253 29.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0321 23.0046 30.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2650 24.2111 29.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5393 22.5036 28.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2771 22.1462 29.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1129 22.9642 27.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7951 21.2883 28.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5209 20.5638 27.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2066 20.7884 28.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0
1 2 1 0
1 10 1 0
2 3 1 0
2 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
7 11 1 0
8 9 1 0
11 12 1 0
11 24 1 0
12 13 1 0
12 14 1 0
12 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
21 22 1 0
21 23 1 0
21 30 1 0
24 25 1 0
24 26 1 0
24 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
30 31 1 0
30 32 1 0
M CHG 1 21 1
M END
$$$$
t43
RDKit 3D
37 38 0 0 0 0 0 0 0 0999 V2000
27.6947 27.8470 39.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6339 28.6126 40.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6889 28.9958 40.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
28.7822 28.9070 41.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0008 28.3885 40.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1302 27.6428 39.8133 N 0 0 0 0 0 0 0 0 0 0 0 0
28.9896 27.4023 39.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1740 26.7954 38.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
25.2103 27.9454 39.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4582 27.3030 38.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
25.0850 27.7551 40.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
26.5702 27.5597 38.6526 N 0 0 0 0 0 0 0 0 0 0 0 0
24.8849 29.4024 38.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9494 29.6529 39.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6456 30.0808 39.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6491 26.7012 37.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2829 25.8299 37.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6676 26.2691 37.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
24.6757 29.6840 37.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3079 30.7088 37.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9443 29.0114 36.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1627 27.4507 36.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1058 27.9658 36.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
27.3896 26.7049 35.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
25.9574 29.6162 36.5188 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0076 30.4560 35.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
26.7573 29.7259 37.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1657 28.4326 35.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1998 27.9682 35.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
26.5673 28.8264 34.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
28.6850 29.6286 42.5115 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5831 28.7214 41.9403 Br 0 0 0 0 0 0 0 0 0 0 0 0
28.2373 30.9246 42.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0903 31.2902 41.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
28.0187 31.6831 43.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6724 32.7075 43.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
28.1787 31.3009 44.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 7 1 0
1 12 1 0
2 3 1 0
2 4 1 0
4 5 2 0
4 31 1 0
5 6 1 0
5 32 1 0
6 7 2 0
7 8 1 0
9 10 1 0
9 11 1 0
9 13 1 0
9 12 1 0
12 16 1 0
13 14 1 0
13 15 1 0
13 19 1 0
16 17 1 0
16 18 1 0
16 22 1 0
19 20 1 0
19 21 1 0
19 25 1 0
22 23 1 0
22 24 1 0
22 28 1 0
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
31 33 1 0
33 34 1 0
33 35 2 3
35 36 1 0
35 37 1 0
M CHG 1 25 1
M END
$$$$
t44
RDKit 3D
25 26 0 0 1 0 0 0 0 0999 V2000
28.6182 39.7100 43.7798 N 0 0 0 0 0 0 0 0 0 0 0 0
28.6605 40.7124 44.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
29.3365 39.2606 44.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
27.8518 33.6755 41.2763 N 0 0 0 0 0 0 0 0 0 0 0 0
28.2964 37.1552 42.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
27.7202 36.0947 41.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8390 38.4800 41.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6649 38.5929 40.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6484 38.8682 42.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1819 39.7823 42.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
25.8827 38.0907 42.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
27.2724 39.1398 44.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4339 38.2193 44.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
26.7111 39.8588 44.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
28.9025 39.4841 42.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7838 40.4527 41.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
29.9289 39.1193 42.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
28.2851 34.8481 41.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1377 34.7620 42.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
26.7913 33.7555 40.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4478 32.8143 40.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6285 36.1326 40.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1148 37.0550 40.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
26.1582 34.9455 40.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3055 34.9516 39.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
1 12 1 0
1 15 1 0
4 20 2 0
4 18 1 0
5 7 1 0
5 6 1 0
6 22 1 0
6 18 2 0
7 8 1 0
7 9 1 0
7 15 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
12 14 1 0
15 16 1 0
15 17 1 0
18 19 1 0
20 21 1 0
20 24 1 0
22 23 1 0
22 24 2 0
24 25 1 0
M CHG 1 1 1
M END
$$$$
t45
RDKit 3D
29 31 0 0 1 0 0 0 0 0999 V2000
18.6683 36.2492 33.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2094 36.2654 31.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1712 36.0646 31.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2009 37.4914 31.1283 N 0 0 0 0 0 0 0 0 0 0 0 0
20.7781 37.7943 30.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8174 38.3518 31.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1235 36.5562 30.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5903 37.0020 29.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
20.1414 36.5545 33.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2136 37.5137 33.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
20.5731 35.7830 34.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9850 36.6572 32.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9513 37.1321 32.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7882 35.9470 34.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1921 36.3054 36.6158 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9422 35.3175 30.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3417 35.4087 29.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
19.3664 34.3862 30.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1052 35.3274 31.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0732 34.4619 32.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
22.0569 35.2825 30.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9564 36.5551 35.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7298 37.3021 35.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2065 35.3916 36.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6023 35.2009 37.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7574 35.0032 34.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5731 34.4603 33.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9540 34.7236 35.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1536 33.9918 35.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0
1 2 2 0
1 14 1 0
2 3 1 0
2 7 1 0
4 5 1 0
4 6 1 0
4 12 1 0
4 7 1 0
7 8 1 0
7 16 1 0
9 10 1 0
9 11 1 0
9 12 1 0
12 13 1 0
12 19 1 0
14 26 1 0
14 22 2 0
15 24 2 0
15 22 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
22 23 1 0
24 25 1 0
24 28 1 0
26 27 1 0
26 28 2 0
28 29 1 0
M CHG 1 4 1
M END
$$$$
t46
RDKit 3D
32 34 0 0 1 0 0 0 0 0999 V2000
11.9233 43.0363 34.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4217 42.6107 35.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1044 43.2221 35.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5960 40.3459 34.7716 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3526 39.4321 35.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3865 40.1390 34.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9317 42.1942 33.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4275 41.8998 32.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0507 42.7805 32.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0585 41.2804 35.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9402 40.8231 36.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3155 44.3473 33.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4566 40.9061 33.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1874 40.1565 33.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0902 45.9156 32.9070 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6554 44.7299 33.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4514 44.0603 33.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6126 41.8864 36.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7934 41.7905 36.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6787 42.9568 35.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1352 46.7702 32.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4916 47.7168 32.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9222 41.4161 36.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7499 40.4433 37.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2048 42.1109 37.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2744 41.0953 34.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4373 41.5749 34.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9193 40.1029 35.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3686 45.2641 33.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3042 45.0507 33.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7793 46.4903 32.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0541 47.2152 32.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
1 2 2 0
1 12 1 0
2 3 1 0
2 10 1 0
4 5 1 0
4 6 1 0
4 13 1 0
4 10 1 0
7 8 1 0
7 9 1 0
7 13 1 0
10 11 1 0
10 23 1 0
12 29 1 0
12 16 2 0
13 14 1 0
13 26 1 0
15 21 2 0
15 16 1 0
16 17 1 0
18 19 1 0
18 20 1 0
18 26 1 0
18 23 1 0
21 22 1 0
21 31 1 0
23 24 1 0
23 25 1 0
26 27 1 0
26 28 1 0
29 30 1 0
29 31 2 0
31 32 1 0
M CHG 1 4 1
M END
$$$$
t47
RDKit 3D
36 38 0 0 1 0 0 0 0 0999 V2000
36.6443 19.8371 33.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0222 20.2968 34.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5306 20.9265 35.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
33.8464 19.5975 33.7202 N 0 0 0 0 0 0 0 0 0 0 0 0
32.8701 19.3649 33.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
33.7736 20.4299 33.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
38.0604 20.1669 33.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9071 18.9682 32.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7665 19.5567 31.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
36.5190 18.0982 32.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
39.8115 20.7507 31.6611 N 0 0 0 0 0 0 0 0 0 0 0 0
34.5913 19.9652 34.9581 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0884 20.8425 35.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
34.5090 18.4861 32.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8979 18.2822 32.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
39.0212 20.1630 34.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7380 19.9168 35.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
40.3599 20.4548 34.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5212 20.4615 31.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8418 20.4903 31.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
40.7006 20.7421 32.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
41.7181 20.9791 32.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
41.1979 20.4206 35.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
35.0528 17.4827 35.2868 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8011 16.6284 35.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
36.1486 17.5205 35.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
34.5050 18.7715 35.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4564 18.6100 36.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
35.0463 18.9820 36.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
34.5049 17.2459 33.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0594 16.4277 33.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
33.4679 16.8990 33.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
42.5714 20.7155 34.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6922 21.7360 34.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
43.1089 20.6492 35.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
43.0131 19.9817 34.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0
1 2 2 0
1 7 1 0
2 3 1 0
2 12 1 0
4 5 1 0
4 6 1 0
4 14 1 0
4 12 1 0
7 16 2 0
7 19 1 0
8 9 1 0
8 10 1 0
8 14 1 0
11 19 2 0
11 21 1 0
12 13 1 0
12 27 1 0
14 15 1 0
14 30 1 0
16 17 1 0
16 18 1 0
18 21 2 0
18 23 1 0
19 20 1 0
21 22 1 0
23 33 1 0
24 25 1 0
24 26 1 0
24 30 1 0
24 27 1 0
27 28 1 0
27 29 1 0
30 31 1 0
30 32 1 0
33 34 1 0
33 35 1 0
33 36 1 0
M CHG 1 4 1
M END
$$$$
t48
RDKit 3D
32 33 0 0 0 0 0 0 0 0999 V2000
18.2389 37.8365 15.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8941 37.3106 13.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1426 36.5325 13.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4585 37.7198 12.7824 N 0 0 0 0 0 0 0 0 0 0 0 0
19.4046 38.6962 12.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8129 38.9813 11.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8487 39.3120 14.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2148 38.8353 15.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4648 39.2319 16.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4072 37.2162 16.7512 Br 0 0 0 0 0 0 0 0 0 0 0 0
20.8281 40.3032 14.1068 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1746 41.0200 15.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6034 42.0042 15.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2654 41.2505 15.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1580 40.2442 16.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2111 40.7548 17.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7943 39.2306 16.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
23.5689 40.1780 15.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2354 39.7460 16.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
23.9614 41.1643 15.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6509 39.2749 14.4760 N 0 0 0 0 0 0 0 0 0 0 0 0
24.4515 38.6458 14.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8429 38.6360 14.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4508 40.8206 12.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6810 40.9861 12.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
21.8814 41.8158 13.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
22.5394 39.9001 12.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1796 38.8697 12.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7852 40.2344 11.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
23.8271 39.9144 13.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2310 40.9210 13.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
24.5829 39.3181 12.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0
1 2 1 0
1 10 1 0
2 3 1 0
2 4 2 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
7 11 1 0
8 9 1 0
11 12 1 0
11 24 1 0
12 13 1 0
12 14 1 0
12 15 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
18 20 1 0
18 21 1 0
21 22 1 0
21 23 1 0
21 30 1 0
24 25 1 0
24 26 1 0
24 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
30 31 1 0
30 32 1 0
M CHG 1 21 1
M END
$$$$
t49
RDKit 3D
34 35 0 0 1 0 0 0 0 0999 V2000
33.3809 37.3408 37.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6285 36.8894 37.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4979 36.2772 37.9974 N 0 0 0 0 0 0 0 0 0 0 0 0
35.0972 36.1319 39.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
35.8278 35.6107 39.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
33.8798 36.5647 39.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0237 37.1907 38.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0699 37.5999 39.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
33.5374 36.3872 41.1762 N 0 0 0 0 0 0 0 0 0 0 0 0
32.1262 36.5124 41.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4707 36.1013 40.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
31.8701 37.5732 41.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
31.7780 35.7565 42.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1115 36.2900 43.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
30.6936 35.6212 42.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
34.5848 36.2977 42.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3123 36.9020 43.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
35.5231 36.7388 41.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
34.8218 34.8450 42.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7828 34.7785 43.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
34.9042 34.2101 41.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
33.7489 34.2897 43.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9347 33.2264 43.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
33.7283 34.8014 44.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
32.3927 34.3881 42.9197 N 0 0 0 0 0 0 0 0 0 0 0 0
31.7645 33.7611 43.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
32.4080 34.0087 41.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
32.5489 37.9974 36.7005 O 0 0 0 0 0 0 0 0 0 0 0 0
31.3158 37.4300 36.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1499 36.4617 36.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
30.3964 38.0314 35.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4298 37.5686 35.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
30.5853 38.9989 35.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
35.1809 37.1124 35.3499 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0
1 2 1 0
1 28 1 0
2 3 2 0
2 34 1 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
6 9 1 0
7 8 1 0
9 16 1 0
9 10 1 0
10 11 1 0
10 12 1 0
10 13 1 0
13 14 1 0
13 15 1 0
13 25 1 0
16 17 1 0
16 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
19 22 1 0
22 23 1 0
22 24 1 0
22 25 1 0
25 26 1 0
25 27 1 0
28 29 1 0
29 30 1 0
29 31 2 3
31 32 1 0
31 33 1 0
M CHG 1 25 1
M END
$$$$
t50
RDKit 3D
26 27 0 0 0 0 0 0 0 0999 V2000
35.9032 18.7539 49.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7276 18.2017 49.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
35.7429 18.8375 50.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7381 19.5288 51.4034 N 0 0 0 0 0 0 0 0 0 0 0 0
33.8661 20.1528 50.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0721 20.6803 51.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
33.9130 20.1351 49.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9818 19.4116 48.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1420 19.3673 47.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
33.0009 20.7998 48.3470 N 0 0 0 0 0 0 0 0 0 0 0 0
32.1371 21.8657 48.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3195 21.3983 49.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
32.7124 22.4939 49.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
31.5501 22.7884 47.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3331 23.3830 47.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
30.7943 23.4611 48.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
30.8889 21.9764 46.7657 N 0 0 0 0 0 0 0 0 0 0 0 0
30.0787 21.4766 47.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
30.4989 22.6013 46.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
31.8295 20.9981 46.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2648 20.4413 45.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
32.6133 21.5809 45.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
32.4235 20.0572 47.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1662 19.4282 46.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
31.6367 19.3915 47.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
36.9936 17.9484 51.9399 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 8 2 0
1 3 1 0
3 4 2 0
3 26 1 0
4 5 1 0
5 6 1 0
5 7 2 0
7 8 1 0
7 10 1 0
8 9 1 0
10 11 1 0
10 23 1 0
11 12 1 0
11 13 1 0
11 14 1 0
14 15 1 0
14 16 1 0
14 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
M CHG 1 17 1
M END
$$$$
t51
RDKit 3D
40 41 0 0 1 0 0 0 0 0999 V2000
16.1472 16.6880 52.9997 N 0 0 0 0 0 0 0 0 0 0 0 0
17.5193 16.9134 52.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3287 17.0950 54.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9033 17.0382 55.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5456 17.2066 51.5381 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6464 18.1421 52.8968 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4137 18.8228 52.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8194 18.7150 53.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7062 17.3258 53.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2097 16.9867 51.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6824 16.8828 50.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4435 15.9467 51.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1460 15.3371 51.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7502 15.2193 52.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4169 16.9907 54.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5594 16.1729 54.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8356 17.9001 54.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2611 17.3712 52.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3194 17.5451 52.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7074 16.9039 51.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3559 17.7424 50.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4567 16.3737 50.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3589 17.4786 55.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4168 17.4443 51.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6750 16.6548 51.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9783 18.1810 50.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9123 17.2610 54.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5238 17.7816 54.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3386 16.3371 53.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
22.2607 16.5853 57.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7769 17.7139 55.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2681 16.8659 54.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
21.9703 18.6436 54.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3182 17.8579 56.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7141 18.5841 57.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
23.3599 18.1931 56.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
22.7492 16.6942 58.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1352 17.3930 59.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7937 17.0173 58.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
22.6883 15.7069 58.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0
1 15 1 0
1 2 1 0
2 3 2 0
2 10 1 0
3 4 1 0
3 9 1 0
5 10 2 0
5 18 1 0
6 7 1 0
6 8 1 0
6 24 1 0
6 27 1 0
9 18 2 0
9 23 1 0
10 11 1 0
12 13 1 0
12 14 1 0
12 20 1 0
15 16 1 0
15 17 1 0
15 27 1 0
18 19 1 0
20 21 1 0
20 22 1 0
20 24 1 0
23 31 1 0
24 25 1 0
24 26 1 0
27 28 1 0
27 29 1 0
30 37 1 0
30 34 1 0
31 32 1 0
31 33 1 0
31 34 1 0
34 35 1 0
34 36 1 0
37 38 1 0
37 39 1 0
37 40 1 0
M CHG 1 6 1
M END
$$$$
t52
RDKit 3D
42 43 0 0 1 0 0 0 0 0999 V2000
26.9891 48.3434 57.0043 N 0 0 0 0 0 0 0 0 0 0 0 0
27.1677 49.6532 56.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3317 50.0777 55.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1315 49.3722 55.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
26.3292 51.9619 56.3614 N 0 0 0 0 0 0 0 0 0 0 0 0
27.3144 46.7304 59.3849 N 0 0 0 0 0 0 0 0 0 0 0 0
27.6358 47.6838 59.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
27.6786 46.1552 60.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
28.5062 51.3978 55.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6886 51.6565 54.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2136 50.6651 56.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2808 50.4590 57.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6345 47.7826 57.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9122 48.3507 56.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5969 46.7685 56.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
29.9110 53.0053 54.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1418 53.2865 53.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
29.8698 53.6869 55.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
28.1480 47.4272 57.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4004 47.0227 56.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
29.0185 47.9899 57.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
27.4784 52.2964 55.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5298 53.3376 55.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
25.1976 47.7820 58.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4182 48.7485 59.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
24.1101 47.6545 58.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
25.8292 46.6712 59.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5195 45.6794 59.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5371 46.7721 60.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
27.9606 46.2658 58.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9357 45.8446 58.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
27.3499 45.4581 57.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
31.2943 53.0932 53.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3369 52.3544 52.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
31.5149 54.4827 53.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7418 54.7182 52.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
32.4853 54.5436 52.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
31.4865 55.2549 53.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
32.4112 52.7527 54.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4105 53.4411 55.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
33.3909 52.8202 54.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
32.3045 51.7353 55.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0
1 19 1 0
1 2 1 0
2 3 2 0
2 11 1 0
3 4 1 0
3 9 1 0
5 11 2 0
5 22 1 0
6 7 1 0
6 8 1 0
6 27 1 0
6 30 1 0
9 22 2 0
9 10 1 0
10 16 1 0
11 12 1 0
13 14 1 0
13 15 1 0
13 24 1 0
16 17 1 0
16 18 1 0
16 33 1 0
19 20 1 0
19 21 1 0
19 30 1 0
22 23 1 0
24 25 1 0
24 26 1 0
24 27 1 0
27 28 1 0
27 29 1 0
30 31 1 0
30 32 1 0
33 34 1 0
33 35 1 0
33 39 1 0
35 36 1 0
35 37 1 0
35 38 1 0
39 40 1 0
39 41 1 0
39 42 1 0
M CHG 1 6 1
M END
$$$$
t53
RDKit 3D
43 45 0 0 1 0 0 0 0 0999 V2000
14.2183 17.4355 23.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1022 17.1536 21.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9867 17.5373 20.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1618 18.0785 21.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0404 16.1686 19.5846 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7235 20.1381 24.0927 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6906 21.1619 24.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9394 19.8203 25.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4763 17.8144 18.5869 S 0 0 0 0 0 0 0 0 0 0 0 0
12.8966 17.2744 19.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1978 19.2650 17.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4623 19.6339 17.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0691 18.9462 17.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0821 16.4629 20.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9877 16.0965 21.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4984 17.3046 23.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9733 16.3356 23.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3121 17.2937 24.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1745 18.1705 23.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2270 17.8767 24.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1671 17.8769 23.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5610 20.3879 18.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9428 16.5864 18.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9269 16.3476 17.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4538 18.4509 23.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0645 18.1872 22.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1613 18.5386 24.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8210 19.8088 23.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5805 20.5892 23.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4269 19.8833 22.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3440 19.6962 23.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1707 20.0713 22.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6403 20.1895 24.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9047 20.6719 18.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7012 20.0854 18.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5619 21.1633 19.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5089 20.9662 19.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2398 21.7056 19.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2879 21.9180 20.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8996 22.1950 20.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1154 22.7884 20.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2379 22.4654 20.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5018 23.2712 21.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0
1 19 1 0
1 2 1 0
2 3 2 0
2 14 1 0
3 4 1 0
3 10 1 0
5 14 2 0
5 23 1 0
6 7 1 0
6 8 1 0
6 28 1 0
6 31 1 0
9 11 1 0
9 10 1 0
10 23 2 0
11 12 1 0
11 13 1 0
11 22 1 0
14 15 1 0
16 17 1 0
16 18 1 0
16 25 1 0
19 20 1 0
19 21 1 0
19 31 1 0
22 34 2 0
22 36 1 0
23 24 1 0
25 26 1 0
25 27 1 0
25 28 1 0
28 29 1 0
28 30 1 0
31 32 1 0
31 33 1 0
34 35 1 0
34 38 1 0
36 37 1 0
36 40 2 0
38 39 1 0
38 42 2 0
40 41 1 0
40 42 1 0
42 43 1 0
M CHG 1 6 1
M END
$$$$
t54
RDKit 3D
25 26 0 0 1 0 0 0 0 0999 V2000
28.5587 32.8939 35.6782 N 0 0 0 0 0 0 0 0 0 0 0 0
24.1893 37.6181 34.3238 N 0 0 0 0 0 0 0 0 0 0 0 0
23.6491 38.4403 34.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
23.7029 37.2556 35.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
28.4700 34.8655 33.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4616 35.6007 32.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
27.5486 34.8934 34.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5441 35.8005 34.8899 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4325 33.8561 33.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4688 36.9315 34.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4642 37.3403 33.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
30.5867 33.7936 32.3625 Cl 0 0 0 0 0 0 0 0 0 0 0 0
27.6353 33.8896 35.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9327 33.8687 36.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6645 36.5962 32.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7863 37.3833 32.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
25.9310 35.6367 32.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
29.4423 32.9043 34.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1762 32.1039 34.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2312 36.5747 33.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9705 35.6198 33.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4994 36.8271 32.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6022 38.0070 34.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7708 38.9925 34.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6879 38.0477 35.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0
1 18 1 0
2 3 1 0
2 4 1 0
2 20 1 0
2 23 1 0
5 6 1 0
5 7 2 0
5 9 1 0
7 13 1 0
7 8 1 0
8 10 1 0
9 18 2 0
9 12 1 0
10 11 1 0
10 15 1 0
10 23 1 0
13 14 1 0
15 16 1 0
15 17 1 0
15 20 1 0
18 19 1 0
20 21 1 0
20 22 1 0
23 24 1 0
23 25 1 0
M CHG 1 2 1
M END
$$$$
t55
RDKit 3D
29 30 0 0 1 0 0 0 0 0999 V2000
9.2440 23.7131 16.7022 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1571 21.7897 18.5735 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8014 21.2886 17.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6214 21.0474 19.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1445 23.7808 15.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4589 24.0217 14.8192 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5504 24.3751 17.9805 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3038 25.1587 17.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6667 24.9082 18.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8802 23.1697 16.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2403 23.9392 16.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9297 22.3331 15.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5259 23.9520 15.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9605 24.0221 16.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0431 23.3610 19.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7959 22.6980 18.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5412 23.8987 19.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9297 22.5242 19.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2273 23.1314 20.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3551 21.7678 20.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2035 22.6135 17.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3730 21.9565 17.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8036 23.4059 18.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9975 23.9142 13.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7443 23.9727 12.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7398 23.6757 14.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6922 23.5611 14.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6602 23.7425 13.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3354 23.6647 12.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0
1 10 1 0
1 5 1 0
2 3 1 0
2 4 1 0
2 18 1 0
2 21 1 0
5 26 1 0
5 13 2 0
6 24 2 0
6 13 1 0
7 8 1 0
7 9 1 0
7 15 1 0
10 11 1 0
10 12 1 0
10 21 1 0
13 14 1 0
15 16 1 0
15 17 1 0
15 18 1 0
18 19 1 0
18 20 1 0
21 22 1 0
21 23 1 0
24 25 1 0
24 28 1 0
26 27 1 0
26 28 2 0
28 29 1 0
M CHG 1 2 1
M END
$$$$
t56
RDKit 3D
25 26 0 0 1 0 0 0 0 0999 V2000
18.0089 34.1912 45.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2831 33.1406 45.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0169 34.8677 44.3810 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6802 36.1754 44.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6881 36.7110 43.4941 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3406 36.8252 45.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0766 37.8787 45.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3422 36.1026 46.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0723 36.6214 47.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6838 34.7535 46.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7322 33.9114 47.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4300 34.4761 49.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1243 35.2917 49.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4010 34.8539 49.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5577 33.3913 50.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1795 33.7450 51.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9336 32.1057 49.8403 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0064 31.9369 50.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8867 31.9647 48.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0333 31.3760 50.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8003 31.0874 51.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3756 30.5020 49.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8948 32.6357 50.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5235 32.6465 49.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5045 32.8876 51.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 10 2 0
1 3 1 0
3 4 2 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 1 0
12 15 1 0
15 16 1 0
15 23 1 0
15 17 1 0
17 18 1 0
17 19 1 0
17 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
23 25 1 0
M CHG 1 17 1
M END
$$$$
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