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42612349 (from the RDKit InChI test set)
-OEChem-11021008012D
49 51 0 1 0 0 0 0 0999 V2000
4.3171 1.4806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.7812 -6.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.7812 -5.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7812 -5.5194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6420 4.5684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 5.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3171 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 -2.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7812 -4.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 5.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4511 3.9806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2601 4.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 6.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 5.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4511 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 2.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4511 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3171 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4511 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0491 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9152 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0491 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9152 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7812 -5.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8986 3.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 4.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 4.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 6.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 7.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 6.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 6.0200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8084 5.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 6.5194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 2.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 2.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7200 0.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 -1.3294 0.0000 H 2 0 0 0 0 0 0 0 0 0 0 0
5.7200 -1.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6462 -4.3294 0.0000 H 2 0 0 0 0 0 0 0 0 0 0 0
6.0491 -1.8994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0491 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4521 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
10 27 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 6 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 39 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 22 2 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
M ISO 2 44 3 46 3
M END
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