NMPC 721-Capric acid (2969)
  -OEChem-12012308503D

 32 31  0     0  0  0  0  0  0999 V2000
   -5.7761    0.7175   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -1.3327    0.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.4378    0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.3082    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856   -0.4366   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    0.5697    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.3656    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -0.2360    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -0.5555   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.6600   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053    0.2331   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -0.1148   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    1.0179    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    1.1675   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.0120    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -0.9170   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9450   -1.0335   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783   -1.1451    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    1.2165    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484    1.2301   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    1.0670   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.9628    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -0.8567    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743   -0.9264   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864   -1.2693    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -1.1378   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107    1.3305    0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    1.2642   -0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721    0.9362   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6629   -0.4445   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    0.8005    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227    0.2221   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2969

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
158
20
152
87
63
177
3
83
164
6
8
74
137
115
31
11
174
4
131
163
150
86
69
149
24
7
109
52
96
29
160
103
148
43
170
112
36
32
126
34
101
154
122
13
85
151
173
25
104
64
110
82
140
23
162
156
44
67
98
159
106
30
80
38
12
107
79
37
172
10
169
28
145
141
46
166
97
123
5
2
176
61
133
51
146
71
18
84
116
89
17
168
114
147
111
60
142
105
27
56
119
155
48
108
161
93
130
91
139
19
47
41
22
157
134
9
76
39
143
95
57
21
40
165
99
125
88
58
128
171
153
90
14
75
54
33
118
35
135
72
15
167
49
77
117
121
129
100
59
102
26
68
42
53
138
70
16
45
81
120
62
132
55
124
92
65
175
78
66
73
113
127
144
50
94
136

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.06
12 0.66
2 -0.57
32 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00000B9900000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0637

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18341895220853587664
12091667 2 17458345234567503465
12815109 37 18410575080637169452
13533116 47 16878213183454479416
14123238 8 17675924291958169806
1420 363 17989210352010851454
14251718 22 18407760343818300842
14251732 16 18340767156357113400
17834072 33 18409731798252812380
17834076 25 10231754487727602580
187816 3 16008750203639724073
20645477 70 18200597978359813678
20767249 213 13045949006020834198
23402539 116 18334853922540339829
23521765 1 18341894086544410500
42788 4 18410575085079881764
4463277 17 18411981364731242656
57483677 66 18410571777855187858
8209 1 18410855456165588388

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
16.85
0.9
0.6
6.77
0.1
0
0.4
0.3
-0.57
0
0.09
-0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.456

> <PUBCHEM_SHAPE_VOLUME>
151.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
