54027404
  -OEChem-12242200213D

 28 27  0     1  0  0  0  0  0999 V2000
   -2.7550   -0.8953    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    0.4565   -1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    2.1194   -0.9702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3310    1.5004    0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    1.8756    1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -0.4118    0.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -2.0455   -0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.0197   -0.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5015   -0.9469   -0.0615 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3082   -0.6660    0.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1377   -0.1349   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497   -2.3957   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    1.4080    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    0.1559    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958   -0.0238   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -0.5904   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -0.8570    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.6414    1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -2.8303    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307   -2.4800   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -3.0092   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    0.1643   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4023   -0.2368    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -1.4708    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012   -2.6071    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -2.4510    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    3.0357   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564    1.9951    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54027404

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
149
173
162
150
191
121
157
95
103
69
192
77
211
218
48
33
136
105
64
213
100
216
96
156
165
112
164
178
210
185
132
193
101
6
190
209
148
88
18
177
39
166
108
198
52
203
147
217
169
97
126
113
215
93
170
208
119
28
175
176
141
139
137
212
79
154
66
205
72
159
200
145
23
44
80
78
155
158
189
181
106
25
82
60
142
138
163
152
63
174
194
202
17
220
167
133
171
187
49
83
130
128
179
104
135
21
111
85
99
180
214
57
146
161
196
160
91
68
195
123
76
24
122
59
110
188
11
56
81
75
90
54
84
89
207
71
50
153
40
53
47
114
58
7
124
98
107
206
131
36
140
9
26
87
204
219
16
13
129
143
32
46
102
92
115
172
35
125
30
86
199
134
182
3
2
73
43
184
168
186
41
62
120
4
65
5
67
20
27
197
74
127
94
38
51
31
19
10
61
183
70
42
117
8
22
45
118
14
37
201
144
55
116
109
29
151
15
12
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.33
11 0.57
13 0.66
14 0.28
17 0.37
2 -0.57
24 0.4
25 0.36
26 0.36
27 0.5
28 0.4
3 -0.65
4 -0.68
5 -0.57
6 -0.73
7 -0.99
8 0.36
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 3 5 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0338648C00000001

> <PUBCHEM_MMFF94_ENERGY>
17.0909

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.885

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18191297191845346260
12932764 1 18341621403692971398
13296909 8 18261384551161666940
13693222 15 18341610451341737330
13764800 53 18130798802089103041
16945 1 18261960772342259438
19973954 147 18343301423142653304
20871998 184 18411142415937082847
21524375 3 17830170199968785549
23388829 49 18190741027766068972
23557571 272 18201726188225286148
2748010 2 18337959960941757950
3248919 1 17702657744677354182
74978 22 18268709398946982262
81228 2 18336559265243805803

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
5.49
2.25
1.02
3.5
0.05
0.02
0.5
-0.77
-1.27
0.07
-0.3
-0.21
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.92

> <PUBCHEM_SHAPE_VOLUME>
150.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$