NMPC 1354-Octanoic acid (379)
  -OEChem-12162307033D

 26 25  0     0  0  0  0  0  0999 V2000
   -4.5241   -0.7597    0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648    1.2985   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    0.3982   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981   -0.4883   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -0.3937   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    0.2500   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1672    0.5396    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.6848    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -0.2401    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    0.0804    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282    1.0598   -0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076    1.0441    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377   -1.1299   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -1.1605    0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.0557    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.0320   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    0.9168    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    0.8962   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    1.2172   -0.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    1.1605    0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -1.3020    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374   -1.3377   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5488   -0.9066    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    0.4462    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5485   -0.8458   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3741   -0.2699    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  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
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  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 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
379

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
160
10
153
11
107
166
35
163
151
105
119
33
146
158
72
14
155
24
56
19
162
53
23
144
122
165
6
7
92
96
156
25
32
133
94
3
34
27
2
159
78
73
4
154
70
68
139
16
149
8
46
147
132
60
124
18
167
99
52
75
39
84
161
80
115
87
102
91
38
15
145
100
164
118
106
13
20
47
152
61
157
17
22
54
85
74
116
5
65
31
140
9
40
121
55
103
57
21
43
111
97
81
125
12
123
142
82
88
66
129
148
113
76
136
137
41
62
51
95
26
77
143
36
86
90
150
135
59
64
30
98
50
71
63
104
67
120
108
58
131
28
29
93
130
44
114
134
141
69
101
138
42
89
112
37
83
117
127
49
79
109
45
110
126
48
128

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
26 0.5
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 1 2 10 anion
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000017B00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.2775

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412826889088229578
14123238 8 17821729442327794558
15501527 16 18342179930030784865
17834072 33 18338236067599491764
17834076 25 18410575080378667634
20645477 70 17988649536952082622
20719005 15 18410855469076837986
20828058 21 18412546513575700046
22485316 2 18272086098045729198
23402539 116 18201432575781851341
366044 4 18335420179714057186
42788 4 18410856564620507108

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
11.15
0.92
0.6
4.77
0.11
0
-0.04
0.1
-0.52
0
0.08
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
348.546

> <PUBCHEM_SHAPE_VOLUME>
125.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
