501
  -OEChem-04252407113D

 32 31  0     1  0  0  0  0  0999 V2000
    4.1250    0.1669   -1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8693   -1.6282   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -0.4872    1.8453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    0.3493   -0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -0.7818   -0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    1.5693   -0.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4483    0.5523    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    1.3419   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    0.2993    0.7082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6122    1.6144   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -0.5084   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6463    0.4030   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631   -0.8065    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -2.0843    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -0.4075    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    1.1058    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    2.2975   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.7890   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    1.2551    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    2.1961    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    2.2099   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    0.0044    2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446   -0.5702    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634   -1.8259    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051   -0.2862   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986   -0.3289    0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3618   -2.2360    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -2.1508   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -2.9100   -0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    2.4831   -0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999    1.5708    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315   -0.3535   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
501

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
154
24
233
12
179
171
183
18
217
101
186
51
242
107
173
53
220
134
63
209
150
21
152
113
235
33
198
54
100
132
244
66
216
15
146
80
164
131
70
155
137
105
145
116
203
46
65
79
156
62
229
141
81
157
36
231
3
104
219
77
241
103
129
76
194
7
56
143
247
168
147
249
14
185
218
177
122
239
248
90
52
89
19
236
184
246
190
135
210
92
212
50
98
144
95
211
6
243
175
48
187
30
59
240
176
128
121
17
73
139
35
130
25
27
202
4
232
196
197
118
159
31
32
201
181
99
123
43
72
215
226
180
151
228
88
102
60
9
169
111
109
204
97
91
224
96
153
26
172
237
142
2
200
208
20
245
47
206
41
182
160
5
124
162
44
238
114
84
58
108
170
214
67
119
138
140
127
125
23
68
64
167
57
29
213
39
166
55
227
221
207
86
10
34
115
117
192
110
149
11
106
83
16
230
61
13
199
37
42
225
40
71
126
133
234
69
136
195
120
163
78
178
191
193
161
165
38
28
8
93
74
223
94
205
148
188
174
158
75
49
85
189
82
45
22
87
222
112

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.25
11 0.66
12 0.55
13 0.37
14 0.37
2 -0.57
22 0.36
23 0.36
3 -0.99
30 0.4
31 0.4
32 0.5
4 -0.7
5 -0.79
6 -0.85
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 6 donor
3 1 2 11 anion
4 4 5 6 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000001F500000001

> <PUBCHEM_MMFF94_ENERGY>
26.4903

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
12616999 72 18409176506505752342
13296908 3 18060134332085416888
14251710 61 18412269466752631855
14252887 29 18272649065062819552
14350558 41 18342181089144154612
15342816 4 18040151820762993438
15635459 17 18131077008390239510
177051 138 18343582971070484845
17804303 29 18413392055519374585
17834074 16 18343021103301135623
18186145 218 12468636075896880524
18915474 69 18114187453578566294
19107657 162 18342454871950424195
19107657 46 18411979152443186286
19107657 47 14908180819907876505
19422 9 17749104456997525985
20279233 1 18201709639821757104
20281407 28 18342741788671953792
20281475 54 18337956692587748376
20442098 301 18200869690084277263
20645477 70 18264202698511336853
20671657 53 17894341207374764677
20871999 31 18260270737334915413
22485316 2 18260824886736836064
23048698 100 14908174257329528584
23402539 116 17967812726595723220
23532345 42 18341891909170071364
449060 23 18407759239790224625
449060 50 17417520423694683728
548570 60 11169911705737444063
7364860 26 18195530517523424164
94968 8 18341898489334353414

> <PUBCHEM_SHAPE_MULTIPOLES>
256.45
9.15
1.75
1.06
2.77
0.23
0.23
3.08
-0.32
1.08
-0.17
-1.55
0.14
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.096

> <PUBCHEM_SHAPE_VOLUME>
159.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$