NMPC 504-8-Oxabicyclo[5.1.0]oct-5-en-2-ol, 1,4,4-trimethyl (580380)
  -OEChem-12012303163D

 28 29  0     1  0  0  0  0  0999 V2000
    1.9872   -1.0067   -0.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415    2.2602   -0.3848 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471   -0.0511    0.1084 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1243   -1.4895    0.1920 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6432    1.0130   -0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6104    1.1223    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7650    0.1570    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    0.3698    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -1.9510   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -1.3047   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    0.6546   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    0.2262    1.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6059   -2.1049    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.8343   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    0.9710    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    2.1552    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623    1.0076    0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    0.9232    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -0.4846    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -3.0201   -0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -1.9362   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706    0.5773   -2.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    0.0710   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485    1.7024   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521    1.2558    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991   -0.3779    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -0.1420    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    2.2108   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
580380

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
5
15
10
2
14
12
19
8
6
4
11
18
1
17
13
9
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 -0.29
13 0.1
2 -0.68
20 0.15
21 0.15
28 0.4
3 -0.04
4 0.09
5 0.38
7 0.14
8 0.09
9 -0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0008DB1C00000003

> <PUBCHEM_MMFF94_ENERGY>
32.044

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18124340236263992191
12382932 28 18342736342542497193
12423570 1 14331432184610357177
12524768 44 18271524182736418534
12696612 119 18335989756353149034
15310529 11 16877668971451579933
15775835 57 18117004483620047964
16945 1 18409166605983499583
18185500 45 18339643334776728455
21040471 1 18340771528233023914
21922407 69 16343406350182985215
23235685 24 18413393141586723480
23419403 2 15803211679067932822
23552423 10 18410295851838924231
241688 4 17906459831072296146
2748010 2 18121779426401260318
369184 2 17203605973944526265
5084963 1 18342454872040211855
528862 383 18116727389752546369
63268167 104 18341886351408615179
66348 1 18122343471608317171

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.61
1.91
1.05
0.58
0.11
0.07
-0.49
0.54
-0.49
-0.24
0.34
-0.15
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.736

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
