NMPC 924-Cyclohexanecarboxylic acid, 3-fluorophenyl ester (53401233)
  -OEChem-12012313023D

 31 32  0     0  0  0  0  0  0999 V2000
    4.4084   -1.6947    0.1888 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    0.1255   -1.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -0.4451    0.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -0.3879   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -1.4839   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.9641   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266   -1.0592    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621    1.3618    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    0.2623    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -0.2488   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    0.2798   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -0.8062   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269    1.5204   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -0.6518    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    1.6748    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    0.5888    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699   -0.7148   -1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3716   -2.3904   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -1.7575   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    0.9115   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    1.7541   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3305   -1.8388    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -0.9778    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841    1.5865    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    2.2822    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248    0.1308    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815    0.5613    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -1.7748   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    2.3700   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    2.6406    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    0.7088    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53401233

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 0.66
11 0.08
12 -0.15
13 -0.15
14 0.19
15 -0.15
16 -0.15
2 -0.23
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
6 11 12 13 14 15 16 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
032ED69100000001

> <PUBCHEM_MMFF94_ENERGY>
30.7307

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 18412263938886992489
11132069 177 17967533493375669573
11405975 8 18412262822221824011
11543360 7 8358255938597264599
12251169 10 18413109480635196093
124424 183 18342171142263667253
12507560 40 18409728469310448477
12670546 56 18342731931885318963
12932764 1 18271249420824948013
13296908 3 18408881849804742742
13581323 91 17676487275960158189
13675066 3 18333732411889782293
14004511 7 18342455928528125349
14252887 29 18113330934337065832
14289901 80 18268425904997909067
15219456 202 18410852174520501956
15239191 94 15791731918701136673
15375358 24 11959728265610114644
15653759 3 18333169474763331573
16752209 62 14924208465746974097
17804303 29 18260272918914434175
18186145 218 18272090500096881966
200 152 18272076249975772847
20281475 54 18040716978514448742
20645477 70 18270951371828275446
21065199 12 18410293639814546993
22169311 14 18409732854614229037
22646028 1 14923941271193676841
22646028 28 13984653767725409425
23402539 116 18130498661817442221
23557571 272 12895066370677721141
23559900 14 18334572426268276988
26918003 58 18412543206234630450
296302 2 17275100647925109304
351380 180 18341892983318337065
42 15 18334579035769212835
5104073 3 18413387652655514666
69090 78 18410852200601821335
77779 3 18410856585409599849

> <PUBCHEM_SHAPE_MULTIPOLES>
310.26
9.06
1.59
1.04
1.11
0.11
-0.03
-0.48
2.29
0.44
0.1
-0.6
0.01
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.235

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
