7761
  -OEChem-04232403333D

 23 22  0     0  0  0  0  0  0999 V2000
    2.3374   -0.5665   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3373   -0.5664   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    1.5229    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    1.5227    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4942   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    0.0385    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6346    0.0385    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    0.3027   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    0.3027   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.0504    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6863   -1.0505    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -1.1088   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -1.1316    0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523    0.6660   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.6572    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    0.6575    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.6656   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -0.6223    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -1.6976    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -1.6889   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925   -0.6223    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -1.6892   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5716   -1.6973    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7761

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
2 -0.43
3 -0.57
4 -0.57
5 0.12
6 0.28
7 0.28
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
1 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001E5100000001

> <PUBCHEM_MMFF94_ENERGY>
5.5702

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18410576188469699980
13690532 89 18409448085355631658
14123238 8 17989205958153799558
14252887 29 17846506902637502350
14325111 11 18410855426185239268
14993402 34 15647054871419635051
177051 138 18411699897959130346
17834076 25 8214142958108380970
20645477 70 18408323281077107646
21119208 17 15647053767613091947
21293036 1 14923663077529788678
22485316 2 18410289211640071522
23402539 116 18272644641478502727
42 15 18131071528027306459

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
9.11
1.23
0.58
0
0.29
0
-4.06
0.04
0
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.869

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$