NMPC 104-1-Naphthalenol, 5,6,7,8-tetrahydro (68258)
  -OEChem-10102316083D

 23 24  0     0  0  0  0  0  0999 V2000
   -1.6763    2.1987   -0.0659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    0.9680    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -0.3520   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    1.5047   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131   -1.4098    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.4616   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -0.9134    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.8742   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -1.8461    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3829   -0.0632   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.4227    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    1.7046    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854    0.8193    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -0.7008   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.2033   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    1.8895   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    2.3457    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -1.7354    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -2.2825   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423   -2.9113    0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227    0.2524   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8897   -2.1538    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    2.2899   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68258

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
11 -0.15
20 0.15
21 0.15
22 0.15
23 0.45
4 0.14
5 0.14
6 -0.14
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
6 2 3 4 5 6 7 rings
6 6 7 8 9 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>
9

> <PUBCHEM_CONFORMER_ID>
00010AA200000001

> <PUBCHEM_MMFF94_ENERGY>
20.7992

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.244

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409731754954882685
12423570 1 11447645998241313219
12524768 44 18267586999090326231
12897270 3 18410855507462602870
16945 1 18410012169095828202
17844478 74 18188788230854231091
193761 8 18194401091653646579
19973954 147 18410857672220981044
21040471 1 18337953372646398948
21501502 16 18411699867910086098
2334 1 17761775473872338826
23552423 10 18189336925647672926
23559900 14 18055076459478494614
241688 4 18194401314854601379
2748010 2 18266459806408740750
369184 2 18272369810241354675
5084963 1 18273497883491255034
528886 8 18339637970346771123
66348 1 18338233765143618998

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.61
2.09
0.63
0.82
0.3
0
-0.06
-0.03
-0.48
0
0.07
-0.01
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.384

> <PUBCHEM_SHAPE_VOLUME>
122.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
