NMPC 276-2-Octanol (20083)
  -OEChem-10132317263D

 27 26  0     1  0  0  0  0  0999 V2000
    2.8804    1.3647   -0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    0.1881    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -0.5305   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -0.6175   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    0.2449    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    0.0961    0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5450   -0.4374   -0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -0.7143   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    0.4058    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    0.3469    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.1757   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -1.5169    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -0.7051   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962   -1.6064    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190   -0.7705   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    0.3835    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2034    1.2467   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8597    0.2635    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -0.6082   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504   -1.4178    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696   -0.1820    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -0.8566   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -1.6953    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132    1.3800   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771   -0.1005   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856    0.5734    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    1.9700    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  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  9  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>
20083

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
119
57
6
127
20
123
29
122
30
25
65
77
128
16
74
131
95
99
31
42
130
107
126
35
67
18
62
5
111
93
97
114
64
58
12
45
19
39
125
54
94
113
59
86
75
92
110
56
3
133
60
38
24
116
17
44
15
124
13
135
63
118
53
23
84
68
115
34
106
82
40
137
73
8
10
52
32
81
76
109
9
49
101
96
14
72
83
112
41
129
90
61
71
108
117
87
78
69
103
88
132
46
55
105
102
43
48
104
47
100
80
91
79
120
26
134
98
28
11
27
50
121
22
85
136
4
33
66
89
51
21
36
70
2
37
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 9 hydrophobe
5 2 3 4 5 7 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>
00004E7300000001

> <PUBCHEM_MMFF94_ENERGY>
1.1801

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18334857216796118811
12932764 1 16878209944221007818
14325111 11 18410855486103843331
17834076 25 16298106471398149879
18186145 218 17894905247975176111
190213 19 17989488523946701875
20645477 70 18340205185261265871
20719005 15 18411981360467677011
21119208 17 18342738507200726207
22485316 2 10087640390631527121
23402539 116 17489298664395703549
23402655 69 18342175561574018285
42788 4 18412825780691320107

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
9.12
0.94
0.65
4.16
0.14
-0.01
0.26
0.4
-0.51
0.08
-0.01
0.01
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.264

> <PUBCHEM_SHAPE_VOLUME>
118.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
