NMPC 101-1-Naphalenemethanol (20908)
  -OEChem-10102316073D

 22 23  0     0  0  0  0  0  0999 V2000
   -2.6304   -1.7888   -0.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0818   -0.2654    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -0.1136    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886    0.8800   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    1.1492    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -1.5290    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    2.1435   -0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208   -1.2835    0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800    0.7282   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    2.2757   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -1.6613    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.5350   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    1.2711    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -2.4451    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    3.0378   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798   -2.0826    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198   -0.9682    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    1.5948   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    3.2586   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -2.6445    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -0.6387   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -2.5280   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20908

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.4
3 -0.14
5 -0.15
6 -0.15
7 -0.15
8 0.42
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 5 7 10 rings
6 2 4 6 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000051AC00000001

> <PUBCHEM_MMFF94_ENERGY>
35.9892

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18049443634436196897
11206711 2 18335426789304274364
12202030 40 16629973131050984798
12423570 1 9470776799106431338
12524768 44 18123195597372664846
14128692 85 18271249425083082582
16945 1 18194120707556327176
193761 8 18410013242859199465
20645476 183 17028850553382385494
20645477 70 17833822056316584567
20871998 184 18270404862940831079
21040471 1 17904765475222311520
21501502 16 18337111172672830680
2334 1 18409452517840801096
23388829 49 18268425917898745508
23552423 10 18260275131070465756
23559900 14 17766000494429131470
241688 4 18409731767845312553
2748010 2 18410293622740205204
5084963 1 18201445834345757586
528886 8 18337670802416111272
6338986 31 18268409356663465071
81228 2 18336546014958721321

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.65
2.46
0.68
0.84
0.39
-0.02
-1.24
-0.19
-0.96
-0.16
-0.13
-0.11
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.324

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
