Showing structure for FDB000875 (2-Naphthalenethiol)

7058
  -OEChem-09042102193D

19 20  0     0  0  0  0  0  0999 V2000
   -3.8131   -0.7829    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058    0.7749    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.0788   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    1.6665    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.2355    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359   -0.1787   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    1.1913   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.0348   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -2.1504   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112    2.7414    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1743   -2.5849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    2.3021    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    1.9112   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -1.7349   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.7044   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    0.4092   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7058

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.28
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.18
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 2 3 4 5 8 9 rings
6 2 3 6 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001B9200000001

> <PUBCHEM_MMFF94_ENERGY>
30.4597

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341615949116121399
11206711 2 18335704888384027349
11471102 20 18410288138335850751
11769659 78 18337104579587009347
12032990 46 18410017645437833811
12897270 3 18410011030918906380
12932764 1 17274812558540442189
14325111 11 18410855442990717985
161256 15 18411698794247591268
16945 1 18410574010974034916
17844478 74 18113624486561274645
193761 8 17906453221244221391
19973954 147 18339362946479439212
20201158 50 18334857233817985891
20645477 70 18411413999825942871
21040471 1 18410855430459107556
21501502 16 18338239254075017000
21501925 9 18336815429741085330
23402655 69 18412536609776813157
23463225 33 18409167701194865815
23552423 10 18261115132078755310
23559900 14 17334215629433989990
2748010 2 18339077064739624060
369184 2 18411135801238839560
5084963 1 18272088275224649408
528886 8 18339639052715401002
53812653 166 18128531763789408904
7364860 26 18271247239488405148

> <PUBCHEM_SHAPE_MULTIPOLES>
230.22
4.89
1.7
0.62
2.18
0.2
0
-1.12
0
-0.17
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.361

> <PUBCHEM_SHAPE_VOLUME>
128.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI