15559439
-OEChem-10221922243D
23 23 0 1 0 0 0 0 0999 V2000
0.2989 0.5664 1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 0.8549 -1.7643 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0118 -1.3721 0.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -1.9290 -0.3127 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 0.1397 -0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 -0.3094 -0.9544 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7227 -0.0910 0.4328 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3485 -0.5515 -0.6328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5874 0.2949 0.6164 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9833 0.7641 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2467 1.6329 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5831 -1.1455 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 -0.3022 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 -0.2445 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8072 1.7859 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3786 0.8342 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2335 1.4940 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6333 2.2406 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3644 2.2139 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2355 0.6598 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 -2.0205 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3383 -2.4414 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 0.2032 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 10 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
15559439
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
15
17
47
46
48
38
16
23
9
18
12
10
21
51
33
20
1
26
28
11
50
8
14
31
44
27
36
37
41
34
40
6
45
30
35
3
32
4
13
42
22
43
2
25
5
39
29
49
19
24
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.56
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
5 1 6 7 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
00ED6B0F00000007
> <PUBCHEM_MMFF94_ENERGY>
28.228
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.8
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 7832509528949543362
13024252 1 14420621162268318408
137420 1 8768370988397803666
13839132 238 18335422352730008537
16945 1 18340776952713324410
20653091 64 18059299742603928322
21040471 1 17458068140293865595
23552423 10 18059017185416680691
29004967 10 18129378194363675306
369184 2 16517345890226347760
5084963 1 15912775972560428582
528862 383 18201711830445118450
68250623 7 17989206997588535297
> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
2.93
1.47
1.22
1.1
0.29
-0.34
-0.81
0.05
-0.83
0.14
0.15
-0.02
0.16
> <PUBCHEM_SHAPE_SELFOVERLAP>
396.36
> <PUBCHEM_SHAPE_VOLUME>
116.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$