Files
rdkit/Code/GraphMol/test_data/Issue2313979.sdf
2008-12-02 08:50:51 +00:00

675 lines
27 KiB
Plaintext

bucky1
Marvin 12020809163D
84116 0 0 0 0 999 V2000
-0.4268 -0.5792 0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 -0.8050 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 -0.6040 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1926 -0.2664 -1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 -0.2286 -2.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 -0.5255 -2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8834 -0.8694 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 -0.9292 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 -1.1532 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9536 -2.1329 -1.9771 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5574 -1.7638 -3.5174 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6445 -0.4964 -3.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7454 -1.5983 -4.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5516 -2.1995 -5.6897 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6277 -2.5768 -6.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5730 -3.7638 -7.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -4.3301 -7.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0166 -5.7412 -7.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0262 -6.2884 -6.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5158 -7.4555 -5.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8650 -7.7772 -4.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7223 -6.9321 -3.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2749 -6.9022 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1404 -7.7285 -2.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8864 -8.2679 -3.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5472 -8.4412 -4.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2016 -8.1235 -5.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1916 -7.6291 -6.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8830 -6.5690 -7.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5826 -5.9927 -7.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4308 -4.5974 -7.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3714 -4.2224 -6.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 -5.3822 -5.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6063 -6.4797 -6.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9159 -7.5525 -5.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4714 -7.5144 -4.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4767 -8.0686 -3.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7327 -7.5192 -1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0563 -7.3534 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1165 -6.1535 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2589 -5.3197 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3343 -5.6913 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8369 -4.5228 -2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2928 -4.5530 -3.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2365 -5.7510 -4.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8899 -5.4315 -5.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7322 -4.0362 -5.7538 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7100 -3.4840 -6.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9433 -2.4040 -6.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1754 -1.8673 -4.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1923 -2.4040 -4.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9764 -3.4939 -4.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7285 -2.3778 -2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0642 -3.4382 -1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0910 -3.9281 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7939 -3.3442 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6718 -4.1643 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 -5.5737 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9859 -6.4160 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9847 -5.8427 -2.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7250 -6.3977 -3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 -5.3331 -4.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5059 -4.1264 -3.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9405 -2.9148 -4.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4285 -3.0184 -5.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 -4.4415 -2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 -3.5599 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4428 -2.2413 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4301 -1.8257 -2.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0883 -1.5107 -3.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0351 -0.0029 -2.2470 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6320 0.3882 -3.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4979 -0.3548 -4.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 1.3489 -3.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7003 0.5040 -3.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2450 0.3997 -3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 -0.3997 -4.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8397 -0.2000 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4031 -1.5356 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0957 -1.1994 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9997 0.0257 -3.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2506 -0.1142 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1261 -1.8329 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4332 -0.6476 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
84 2 1 0 0 0 0
83 2 1 0 0 0 0
82 2 1 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
81 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
80 8 1 0 0 0 0
8 3 2 0 0 0 0
7 9 1 0 0 0 0
79 9 1 0 0 0 0
78 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
77 12 1 0 0 0 0
76 12 1 0 0 0 0
12 6 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 21 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 20 1 0 0 0 0
28 29 1 0 0 0 0
29 18 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 16 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 30 1 0 0 0 0
34 35 2 0 0 0 0
35 27 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 26 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 24 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 23 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 22 2 0 0 0 0
45 46 1 0 0 0 0
46 19 2 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 17 1 0 0 0 0
48 49 1 0 0 0 0
49 15 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 44 1 0 0 0 0
52 47 1 0 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
54 43 1 0 0 0 0
54 55 1 0 0 0 0
55 41 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 40 1 0 0 0 0
58 59 1 0 0 0 0
59 38 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 36 2 0 0 0 0
61 62 1 0 0 0 0
62 33 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 11 1 0 0 0 0
64 65 1 0 0 0 0
65 14 1 0 0 0 0
65 32 2 0 0 0 0
63 66 1 0 0 0 0
66 60 1 0 0 0 0
66 67 2 0 0 0 0
67 10 1 0 0 0 0
67 57 1 0 0 0 0
56 68 1 0 0 0 0
68 10 1 0 0 0 0
68 69 2 0 0 0 0
69 53 1 0 0 0 0
69 70 1 0 0 0 0
70 13 2 0 0 0 0
70 50 1 0 0 0 0
4 71 1 0 0 0 0
71 72 1 0 0 0 0
75 72 1 0 0 0 0
74 72 1 0 0 0 0
73 72 1 0 0 0 0
M END
$$$$
bucky2
Marvin 12020809163D
91124 0 0 0 0 999 V2000
-0.6043 1.0228 -2.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 1.5118 -3.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 0.2380 -1.7734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 -0.0636 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3941 -0.8649 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3841 -1.3853 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -1.1615 -2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 -0.3461 -2.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 -1.8573 -3.0015 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7787 -1.4239 -2.8815 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9339 -1.0915 -4.1857 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8377 0.3567 -4.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9739 0.5210 -5.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 1.7359 -6.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3028 1.7217 -7.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2426 2.7557 -7.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5902 2.5575 -7.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6437 3.0181 -7.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6841 2.0736 -7.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4522 1.7840 -5.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1717 2.4435 -4.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3472 1.5198 -3.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7369 0.2920 -4.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8028 0.4550 -5.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3898 -0.6000 -6.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6300 -0.3132 -7.6508 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2746 1.0308 -7.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9811 1.3297 -8.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0273 0.2873 -8.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6965 0.4837 -8.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2284 -0.7172 -7.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2631 -1.6588 -7.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3781 -1.0407 -8.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6866 -1.3436 -7.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8620 -2.2654 -6.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9144 -1.8060 -5.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8438 -1.9689 -4.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2531 -0.9272 -3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3811 -0.9045 -2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9866 0.3337 -2.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4690 1.5402 -2.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4288 2.4832 -2.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2538 3.4198 -3.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1200 3.3985 -4.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3600 3.6843 -5.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0263 3.8833 -5.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9619 3.4145 -6.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8510 2.7834 -5.6451 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7860 2.6118 -4.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8338 3.0800 -3.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9609 3.7189 -4.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0043 2.1510 -2.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3088 1.8544 -1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6504 0.5269 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6845 -0.5036 -1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0759 -1.7288 -2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4297 -1.9233 -2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7200 -2.5836 -3.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6554 -3.0433 -4.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7303 -2.8874 -6.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4383 -2.5847 -6.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5704 -2.5598 -5.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4797 -1.6598 -5.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3639 -0.7047 -6.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3224 -2.8444 -4.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0042 -2.2401 -3.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3586 -0.2232 -2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0611 1.1173 -2.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3107 1.4028 -3.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0216 -3.3059 -3.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 -4.2721 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2766 -5.6392 -2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 -6.0547 -3.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 -5.1045 -4.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 -3.7371 -4.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6046 0.4028 0.3244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 0.2281 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1208 0.6017 2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1040 -0.8269 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8269 0.7922 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7893 -3.0565 -4.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3263 -5.4058 -5.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 -7.0463 -3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6636 -6.3284 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1466 -3.9869 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 -0.1821 -3.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1379 -1.9499 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4383 -1.0861 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 0.7009 -4.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0785 2.1262 -3.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7878 2.1340 -3.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
91 2 1 0 0 0 0
90 2 1 0 0 0 0
89 2 1 0 0 0 0
1 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
88 5 1 0 0 0 0
5 6 2 0 0 0 0
87 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
86 8 1 0 0 0 0
8 3 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 9 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 20 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 19 1 0 0 0 0
27 28 1 0 0 0 0
28 17 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 15 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 29 1 0 0 0 0
33 34 2 0 0 0 0
34 26 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 25 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 23 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 22 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 21 2 0 0 0 0
44 45 1 0 0 0 0
45 18 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 16 1 0 0 0 0
47 48 1 0 0 0 0
48 14 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 43 1 0 0 0 0
51 46 1 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
53 42 1 0 0 0 0
53 54 1 0 0 0 0
54 40 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 39 1 0 0 0 0
57 58 1 0 0 0 0
58 37 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 35 2 0 0 0 0
60 61 1 0 0 0 0
61 32 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 11 1 0 0 0 0
63 64 1 0 0 0 0
64 13 1 0 0 0 0
64 31 2 0 0 0 0
62 65 1 0 0 0 0
65 59 1 0 0 0 0
65 66 2 0 0 0 0
66 10 1 0 0 0 0
66 56 1 0 0 0 0
55 67 1 0 0 0 0
67 10 1 0 0 0 0
67 68 2 0 0 0 0
68 52 1 0 0 0 0
68 69 1 0 0 0 0
69 12 2 0 0 0 0
69 49 1 0 0 0 0
9 70 1 0 0 0 0
70 71 2 0 0 0 0
85 71 1 0 0 0 0
71 72 1 0 0 0 0
84 72 1 0 0 0 0
72 73 2 0 0 0 0
83 73 1 0 0 0 0
73 74 1 0 0 0 0
82 74 1 0 0 0 0
74 75 2 0 0 0 0
81 75 1 0 0 0 0
75 70 1 0 0 0 0
4 76 1 0 0 0 0
76 77 1 0 0 0 0
80 77 1 0 0 0 0
79 77 1 0 0 0 0
78 77 1 0 0 0 0
M END
$$$$
bucky3
Marvin 12020809163D
102136 0 0 0 0 999 V2000
5.2755 2.1547 -3.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1393 1.6750 -4.4236 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7033 1.8649 -3.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5960 1.3803 -2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5011 1.9485 -1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 1.7927 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1770 0.9747 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3978 0.2545 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6305 0.4207 -2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8961 -0.3965 -3.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3582 -0.6182 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 -1.8983 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3578 -2.7596 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7015 -2.3531 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0204 -1.0805 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -0.2146 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8334 0.8657 1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 1.5907 2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3295 1.4293 3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0382 0.5574 4.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1527 -0.1478 3.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5506 0.0052 2.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1330 2.5195 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6619 2.7400 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3196 0.2659 -4.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 0.1522 -6.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5972 -0.9050 -7.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0560 -0.6658 -8.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1907 -1.4656 -8.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2847 -0.9532 -9.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6021 -1.1929 -8.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3587 -0.0369 -9.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3636 0.3782 -8.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6009 -0.3671 -7.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8917 0.5344 -6.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8345 1.8372 -6.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5074 1.7403 -7.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6487 2.7048 -8.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6554 2.2954 -9.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5104 0.9172 -9.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2274 0.3504 -9.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0756 1.1547 -9.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9971 0.6474 -8.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4818 1.6893 -8.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2332 2.8388 -8.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2193 2.5155 -9.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5151 3.0890 -9.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8042 3.9856 -8.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1241 3.7535 -7.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4506 3.8488 -6.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3027 2.8980 -5.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8291 2.6404 -4.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8856 1.3272 -4.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4173 0.2789 -4.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6557 -0.8735 -4.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3655 -1.7867 -5.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8351 -1.5354 -6.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8407 -1.9470 -7.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7569 -2.4513 -7.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4253 -2.2073 -7.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4392 -1.8541 -6.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7653 -1.7312 -5.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0756 -1.9862 -4.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0810 -2.3468 -5.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3533 -1.0750 -3.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6535 -0.5265 -3.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7935 0.8277 -3.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6328 1.6215 -3.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5799 2.9115 -3.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6817 3.4214 -4.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4497 4.1650 -5.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1162 4.3815 -5.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8003 4.3019 -7.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5284 3.7257 -7.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0602 3.4511 -6.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2321 2.3377 -5.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0178 1.4418 -6.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0438 3.8568 -5.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2397 3.1680 -3.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3230 1.0968 -3.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2198 -0.2614 -3.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -0.6682 -4.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2929 3.7520 -2.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4676 2.8412 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 2.0880 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1980 3.5760 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7758 2.4886 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 -0.5192 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 -0.7761 4.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 0.4347 5.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4802 1.9437 3.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 2.2305 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 0.7102 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9967 -0.7828 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 -2.9834 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1266 -3.6841 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6413 -2.2090 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1508 0.2200 -3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3868 -1.2670 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 -0.7921 -3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4667 2.9335 -3.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9740 1.4180 -4.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
102 3 1 0 0 0 0
101 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 4 1 0 0 0 0
9 10 1 0 0 0 0
100 10 1 0 0 0 0
99 10 1 0 0 0 0
98 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
97 12 1 0 0 0 0
12 13 1 0 0 0 0
96 13 1 0 0 0 0
13 14 2 0 0 0 0
95 14 1 0 0 0 0
14 15 1 0 0 0 0
94 15 1 0 0 0 0
15 16 2 0 0 0 0
93 16 1 0 0 0 0
16 11 1 0 0 0 0
7 17 1 0 0 0 0
17 18 2 0 0 0 0
92 18 1 0 0 0 0
18 19 1 0 0 0 0
91 19 1 0 0 0 0
19 20 2 0 0 0 0
90 20 1 0 0 0 0
20 21 1 0 0 0 0
89 21 1 0 0 0 0
21 22 2 0 0 0 0
88 22 1 0 0 0 0
22 17 1 0 0 0 0
6 23 1 0 0 0 0
87 23 1 0 0 0 0
86 23 1 0 0 0 0
85 23 1 0 0 0 0
5 24 1 0 0 0 0
84 24 1 0 0 0 0
83 24 1 0 0 0 0
24 1 1 0 0 0 0
2 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 33 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 32 1 0 0 0 0
40 41 1 0 0 0 0
41 30 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 28 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 42 1 0 0 0 0
46 47 2 0 0 0 0
47 39 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 38 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 36 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 35 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 34 2 0 0 0 0
57 58 1 0 0 0 0
58 31 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 29 1 0 0 0 0
60 61 1 0 0 0 0
61 27 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 56 1 0 0 0 0
64 59 1 0 0 0 0
63 65 1 0 0 0 0
65 66 2 0 0 0 0
66 55 1 0 0 0 0
66 67 1 0 0 0 0
67 53 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 52 1 0 0 0 0
70 71 1 0 0 0 0
71 50 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 48 2 0 0 0 0
73 74 1 0 0 0 0
74 45 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 2 1 0 0 0 0
76 77 1 0 0 0 0
77 26 1 0 0 0 0
77 44 2 0 0 0 0
75 78 1 0 0 0 0
78 72 1 0 0 0 0
78 79 2 0 0 0 0
79 1 1 0 0 0 0
79 69 1 0 0 0 0
68 80 1 0 0 0 0
80 1 1 0 0 0 0
80 81 2 0 0 0 0
81 65 1 0 0 0 0
81 82 1 0 0 0 0
82 25 2 0 0 0 0
82 62 1 0 0 0 0
M END
$$$$