23514290
  -OEChem-04242411493D

 23 22  0     1  0  0  0  0  0999 V2000
   -0.9504   -0.5896   -1.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    1.8872    0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1574    0.0983    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.0846    0.3374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8439   -0.3172   -0.0221 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6460   -0.9838   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    1.4563   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    0.7334    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -2.3692    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    0.1838    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924   -1.2505    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -1.0500   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -0.6758    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9576    1.4097   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    2.2256    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598    1.1755    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    1.5189   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -2.3304    1.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -3.0380    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -2.8154    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8707   -0.8493   -1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    2.7486   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    0.7859    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23514290

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
162
50
37
152
64
47
109
124
179
55
135
115
167
175
102
107
138
139
121
163
53
44
60
154
93
105
143
81
5
118
134
173
157
56
58
45
136
147
164
146
106
127
63
150
15
33
137
117
13
119
151
95
110
72
39
169
76
4
125
178
161
111
145
94
172
78
83
65
9
18
21
171
46
80
160
153
90
67
69
168
68
30
25
85
87
104
158
129
27
49
36
148
123
20
141
77
132
14
133
10
89
122
120
144
26
62
108
170
12
79
84
103
159
41
130
165
98
97
48
19
35
75
7
114
149
24
99
52
57
177
101
128
38
17
113
156
140
42
22
16
54
92
166
91
3
180
181
43
100
61
86
82
29
8
6
59
34
66
23
11
28
126
70
131
2
176
155
32
174
40
31
112
88
51
73
74
142
116
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
2 -0.68
21 0.4
22 0.4
23 0.4
3 -0.68
5 0.28
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0166CCB200000001

> <PUBCHEM_MMFF94_ENERGY>
14.3987

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 16608358794117521522
18185500 45 18270670974782717550
19021347 4 18121499321883133554
20653091 64 18341059505726794147
20711978 78 18334286539901184991
21040471 1 18121223348759756152
23552423 10 18412538821284186519
23552449 1 17472976203901733330
23552449 11 18336549309177427779
29004967 10 18190178984029862362
5084963 1 18130224844334578745
528862 383 18409727361208749715

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.24
2.05
0.85
2.27
0.14
0.23
-0.2
-0.59
-1.93
-0.19
0.18
-0.15
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
302.172

> <PUBCHEM_SHAPE_VOLUME>
108.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$