NMPC 110-1-Octan-3-ol (18827)
  -OEChem-10102316113D

 25 24  0     1  0  0  0  0  0999 V2000
    1.7646   -1.6777    0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.3232   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    0.3754    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.3119    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3426   -0.2299   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -0.2909   -0.1903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6042    0.4390    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    0.4019    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.9935   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -1.3877   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.2572   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386    1.4448    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.2906    1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    0.1916    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    1.3902    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -0.1233   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -1.3029   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.2326   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6910    0.3205    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047    1.5091   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896   -0.0085   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    0.4058    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -2.0549   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    1.4604    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.0207   -1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  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  8  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  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18827

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
22 0.15
23 0.4
24 0.15
25 0.15
6 0.42
8 -0.29
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000498B00000001

> <PUBCHEM_MMFF94_ENERGY>
2.5742

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18113899368510023829
12932764 1 17489290976335580825
13690532 89 9151180847928008900
14123238 8 17749391490215642953
14325111 11 18412261710157635887
170605 34 18261110772845296490
17834076 25 18410013243117324509
190213 19 16415761946252890873
20279233 1 17385730183818240171
20645477 70 18340765923591243023
20719005 15 18410855473018344933
21119208 17 17060342937213119084
21293036 1 17346600793809993960
22485316 2 18334573534475373283
23402539 116 12324235101282451627
23402655 69 18272649022187194237
3248919 1 17167875131591580269
42 15 12251897096781496237
449060 50 18260833713100156389
449060 62 18411702084303218844

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
8.31
1.04
0.69
4.15
0.3
-0.01
-2.26
-0.43
-0.68
0.02
-0.03
-0.03
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.57

> <PUBCHEM_SHAPE_VOLUME>
117.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
