71627299
  -OEChem-04162403213D

 19 18  0     1  0  0  0  0  0999 V2000
   -3.1311    0.2240    0.0227 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -0.4417   -0.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722   -1.6936    0.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574   -0.5161   -0.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1083   -0.8529   -0.4392 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1682    1.4966   -0.8184 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1413    0.4651    1.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1586    0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -0.4878   -0.3346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4873    0.3109    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.2870   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    0.0500   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.7926   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106    1.2551   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    0.5276    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    0.5200    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    1.2191   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -1.4505    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -0.6660   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  2   5  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71627299

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.37
10 0.28
11 0.28
12 0.66
18 0.4
19 0.06
2 -0.55
3 -0.68
4 -0.43
5 -1.03
6 -1.03
7 -1.03
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 5 6 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0444F22300000001

> <PUBCHEM_MMFF94_ENERGY>
24.8043

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18333739004601148263
11062470 55 17418095425341784716
124424 183 15285356232327858021
14123238 8 18059857293931008596
14325111 11 18408603643430130006
18186145 218 18272377451462785076
190213 19 17846498114712031692
20279233 1 15140680259173295971
20645477 70 17632587011533456126
20828058 44 14490190522674204008
23402539 116 15502369054785534743
3248919 1 16733276659681016679

> <PUBCHEM_SHAPE_MULTIPOLES>
209.72
9.06
1.16
0.84
3.89
0.06
-0.19
-1.91
-0.05
-0.12
0.02
-0.65
-0.11
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
384.251

> <PUBCHEM_SHAPE_VOLUME>
132.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$