5119182
  -OEChem-04262410493D

 24 23  0     1  0  0  0  0  0999 V2000
    1.5235   -1.4389    1.2463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.3204   -0.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    1.1851    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9066   -0.1211   -1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -0.2804    0.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.5735   -0.4784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712   -1.3851    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -0.0413   -0.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0402   -0.6156   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -1.0471   -0.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1595    0.3706   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    1.1919    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.4594   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5096   -0.2526   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747    0.2657   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093   -0.8992    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -1.5371   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -1.9509   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    1.2662    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    0.6605   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -2.1557    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339    3.1050    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.2745   -2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064    0.1553   -0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5119182

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
201
127
232
168
84
171
109
239
197
113
177
159
77
234
240
193
164
224
115
151
106
124
163
38
139
107
89
220
53
15
233
165
169
219
223
39
181
227
54
87
190
99
67
202
22
194
185
174
74
114
40
25
200
131
111
16
118
58
208
207
166
154
237
46
100
189
149
65
145
175
4
182
64
8
209
6
183
148
102
142
14
155
62
44
187
195
210
92
23
136
45
12
192
228
144
91
173
226
134
217
7
160
225
216
32
199
221
5
186
27
9
123
206
198
191
96
204
188
30
33
42
80
141
132
119
37
137
57
86
222
180
73
125
238
94
161
153
10
130
41
101
48
211
50
196
158
215
108
20
229
112
178
11
170
105
138
172
93
120
81
176
167
135
184
129
143
147
179
128
104
133
126
51
110
85
156
47
75
61
231
203
24
66
49
3
97
162
214
35
59
29
152
157
212
21
150
116
28
122
230
43
70
98
121
2
213
103
79
36
55
72
56
68
13
205
146
71
218
117
34
235
76
60
140
82
88
63
18
69
95
19
52
83
236
31
26
17
78
90

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.34
11 0.06
12 0.66
13 0.66
14 0.66
2 -0.65
21 0.4
22 0.5
23 0.5
24 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.65
7 -0.57
8 0.06

> <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 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 3 12 anion
3 4 5 13 anion
3 6 7 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
004E1CCE00000001

> <PUBCHEM_MMFF94_ENERGY>
14.2476

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.011

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16988844968749910135
10465860 71 18200329769856039820
12500047 106 18040426686397153727
12932764 1 18334568062708195775
13922767 16 18060131046841455009
14252887 29 17703795816379361846
14993402 34 17775287161754704135
15501101 241 15841552946750594974
16945 1 18338814359028459590
17041 50 18343584036354308205
20233049 118 18336261267042721309
20339313 130 18201445812966152257
20645477 70 18201714102783381959
20711985 327 15410896275491148697
20820808 20 17894639179383805476
23402539 116 18272923917442916654
276578 36 11097855202837467564
3250762 1 17759250982622548290
366044 4 12324248265067102392
4047638 21 15864078662806521966
7364860 26 17845366833232714665

> <PUBCHEM_SHAPE_MULTIPOLES>
247.03
6.55
1.51
1.11
5.31
0.62
-0.07
-1.43
1.2
-0.2
-0.27
-0.77
0.06
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.639

> <PUBCHEM_SHAPE_VOLUME>
145.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$