NMPC 728-carvotanacetone (6432475)
  -OEChem-12012308523D

 27 27  0     1  0  0  0  0  0999 V2000
    2.1018    1.8677    0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -0.0934    0.1520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3930    0.0563   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854    1.0493   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -1.4426   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.8858   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -1.5413   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -1.0694    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319    1.4178    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -0.4955    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096   -0.6345    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -0.0581    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -0.0046   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    2.0083    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619    1.1111   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -1.6256   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -2.2534    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -2.5482   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939   -2.0397   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -0.8968    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -1.1409    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    2.2339   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171    1.4666    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.6120    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -1.6837    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -0.1767    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.1437   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6432475

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.12
11 0.14
18 0.15
4 0.06
5 0.14
6 0.49
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 8 9 hydrophobe
6 2 4 5 6 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
006226DB00000001

> <PUBCHEM_MMFF94_ENERGY>
14.3766

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342173319849041926
12032990 46 18339929208206437494
12251169 10 18337957796684234145
12696612 119 18408610257521529797
12932764 1 17632575010930346785
14325111 11 18410856589847186837
15775835 57 18129106791190651857
16945 1 18338234860318139991
17990270 104 18338801117465191295
193761 8 17906169912400994846
19973954 147 18410859845659198553
20201158 50 18336825290927987371
21040471 1 18267022941251555516
21501502 16 18408046225352400837
21501925 9 18337380617077055658
23402655 69 18125142859100826541
23463225 33 18335419049915618358
23552423 10 18333734623887474127
2748010 2 18409727387047170805
5084963 1 18273214209523015275
528886 8 18339636737780691499
53812653 166 18341045212244405424

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.04
1.78
0.67
0.8
0.24
0.01
-0.08
-0.71
-0.06
0.02
0.05
-0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.568

> <PUBCHEM_SHAPE_VOLUME>
132.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
