NMPC 451-5-methyl-3-Heptanol (86782)
  -OEChem-11112300493D

 27 26  0     1  0  0  0  0  0999 V2000
   -1.3302    0.1899   -1.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.4932   -0.1594 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1843   -0.3472    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    0.2011   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7271   -0.1113    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075   -0.6584    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.9454    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -1.5329   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074   -0.1798    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5030   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2676   -1.3606   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555   -0.4351    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234    1.2330    0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.0964    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407    0.5178   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -0.6586    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2089   -1.6969    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.9959    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007    2.5000    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    2.4714   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -2.2456    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -1.6043   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -1.8416    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    0.8563    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8827   -0.2384   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -0.8019    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -0.7322   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  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  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
24
55
11
42
83
44
89
59
26
9
64
68
62
47
20
58
21
4
74
35
86
73
78
22
43
19
31
70
61
12
81
15
72
56
18
75
32
87
14
71
51
45
41
36
50
3
16
54
80
84
66
57
27
33
48
67
82
10
76
69
37
46
49
77
1
85
13
5
65
88
23
8
63
60
38
29
40
2
52
28
79
39
6
25
53
7
34
17
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000152FE00000018

> <PUBCHEM_MMFF94_ENERGY>
7.6479

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131635569118705270
10857977 72 16878502466180560513
11062470 55 11239998949432227155
12897270 3 16008753510832918930
12932741 1 17895460505774052333
12932764 1 17458614640633384555
14325111 11 18338238270901968259
20201158 50 18333454226905798706
20281407 28 17821734922431946291
20711978 78 18339072800000752892
20871998 22 18129107714962327814
21293036 1 13407085807212782947
228727 97 13912325655140473813
29004967 10 18412260627873259264
5084963 1 17676206879041376705

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.38
1.41
0.87
2.41
0.41
0.21
-1.74
-0.42
-1.27
-0.1
0.28
0.02
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.114

> <PUBCHEM_SHAPE_VOLUME>
118.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
