NMPC 239-2-Heptanol (10976)
  -OEChem-10132317153D

 24 23  0     1  0  0  0  0  0999 V2000
   -2.3297   -1.3152   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3087   -0.2382    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033    0.6131   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172    0.4232   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2262   -0.0447    0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8246   -0.4436    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    0.8108   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    0.1945   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -0.3865    1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -1.2300   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    1.6025    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    0.7611   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    1.4046    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    0.5940   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -0.2114    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -0.5980    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -1.4313   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886    1.7908    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    0.9577   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540    0.3133    0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    1.1721    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    0.3310   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9748   -0.4412    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073   -1.1715   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  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
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  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
M  END
> <PUBCHEM_COMPOUND_CID>
10976

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
28
52
60
39
43
12
47
56
2
25
54
41
58
4
9
36
46
61
35
21
10
57
22
44
45
59
29
20
19
55
14
33
27
38
53
16
31
13
48
24
8
50
40
32
37
42
5
17
18
3
49
11
26
15
34
7
23
30
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
24 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
4 2 3 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00002AE000000001

> <PUBCHEM_MMFF94_ENERGY>
0.6362

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18260831488222752872
12932764 1 17967521376829919864
14325111 11 18409449189362478970
190213 19 17561366184234797792
20211469 26 11599999938439079881
20719005 15 18409167710059107017
22485316 2 18341890788526563298
23402539 116 17988635273544845381
3248919 1 17131843070191853480
5460574 1 10375870771025367768

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.95
0.96
0.66
3.13
0.14
-0.01
-0.55
0.44
-0.53
0.07
0
0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.857

> <PUBCHEM_SHAPE_VOLUME>
105.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
