NMPC 222-2-butoxyethanol (8133)
  -OEChem-10132317093D

 22 21  0     0  0  0  0  0  0999 V2000
   -0.6145   -0.3419   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    0.1882    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.3490   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    0.5042   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    0.5095   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -0.3569    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.4034    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -0.5574   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.0041   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -1.0169    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    1.1672    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    1.1416   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088    1.1466    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988    1.1478   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    1.0359    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    1.0625   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -0.9816    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -1.0120   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    0.2744    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711   -1.2364    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9838   -1.1738   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180    0.7005    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8133

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.68
22 0.4
5 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
1 6 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>
00001FC500000002

> <PUBCHEM_MMFF94_ENERGY>
4.5519

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575093258307745
14325111 11 18410855473023639182
190213 19 15626227926534901532
20719005 15 18410856568403894915
21293036 1 11963390743316512838
22485316 2 18342734126518830518
5460574 1 9223234043855836364

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
8.15
0.77
0.59
0.4
0.01
0
-0.62
-0.07
-0.07
0
-0.06
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
265.273

> <PUBCHEM_SHAPE_VOLUME>
102.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
