NMPC 375-3-Pentanol, 2-chloro-4-methyl- (552031)
  -OEChem-10152314503D

 21 20  0     1  0  0  0  0  0999 V2000
   -1.5462    0.8721    1.4224 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   -1.6550    0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026    0.2245    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.4248   -0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2457    0.4432   -0.3024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6675    1.4970   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -0.7230    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979   -0.2339   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    0.4946    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025   -0.6877   -1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030    1.3856   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.2898   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    1.9183   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    2.2727   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -1.0644   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -1.6051    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.2260    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.5103   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3610    0.4387   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471   -1.1441   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -1.4376    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
552031

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.29
2 -0.68
21 0.4
4 0.28
5 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
3 3 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00086C5F00000008

> <PUBCHEM_MMFF94_ENERGY>
11.5262

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 16732707163754292036
18185500 45 18200590276839392705
20096714 4 18334574680788484332
21040471 1 18263075672985530484
23552423 10 18201162052797769638
24536 1 18200887260995646260
29004967 10 17749395806520632080
5084963 1 18341604906406946380

> <PUBCHEM_SHAPE_MULTIPOLES>
160.64
3.33
1.38
1.07
0.21
0
0.2
-0.01
-0.25
0.27
0.09
-0.48
0.25
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
280.39

> <PUBCHEM_SHAPE_VOLUME>
107.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
