NMPC 1122-Hexane, 1-chloro-5-methyl (118419)
  -OEChem-12162301383D

 23 22  0     0  0  0  0  0  0999 V2000
   -4.2709    0.0125   -0.0856 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.0066   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -0.1274   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.0024    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -0.0579   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    1.3097    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -1.1842    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    0.0563    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0512   -0.0532   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -1.0849   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    0.6580   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -0.8105    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292    0.9452    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    0.7524   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666   -0.9998   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    1.4261    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    2.1637   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794    1.3583    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -2.1391    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -1.1400    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.1845    0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630    0.9977    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -0.7676    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118419

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
1
3
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.29
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 2 6 7 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0001CE9300000002

> <PUBCHEM_MMFF94_ENERGY>
3.7943

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.221

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411702093125184101
12932764 1 18408884040079853783
14325111 11 18410013247501897603
14390081 3 14333127451220287715
170605 34 18130791217392979832
177051 138 17967536765892965811
190213 19 16558752304301225509
20645477 70 18260263010641627563
21293036 1 12679460897919518521
3248919 1 17418099806081936543
5460574 1 15357700803338033927

> <PUBCHEM_SHAPE_MULTIPOLES>
166.51
6.78
1.01
0.87
6.09
0.07
0.04
0.1
-0.69
-1.02
-0.17
-0.1
-0.03
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.251

> <PUBCHEM_SHAPE_VOLUME>
112.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
