33507
  -OEChem-10171907353D

 28 28  0     1  0  0  0  0  0999 V2000
   -2.3873   -0.4029    1.1794 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    0.7210   -1.5808 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -0.5869   -0.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4327    1.0920    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    0.3370    0.0775 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -0.9333   -0.2337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.5633    0.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9576   -0.2180    0.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6305   -0.3665   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910    1.9477    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -1.2660    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007   -0.1926   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -0.0331    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.6615   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3614    0.7799    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3574   -1.3960   -1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -0.0869   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    1.8925    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    2.5484   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    2.5142    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -2.2857    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -1.1551    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9023   -1.1581    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718   -1.2157   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -1.8369   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8312    0.3315    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1704   -0.7325   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775   -1.4230    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  2  3  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 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
 12 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33507

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
12 0.33
13 0.78
14 0.3
2 -0.46
24 0.06
25 0.37
3 -0.09
4 -0.57
5 -0.51
6 -0.73
7 0.52
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 2 7 8 9 rings

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000082E300000001

> <PUBCHEM_MMFF94_ENERGY>
19.8442

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.312

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 8502361222610515102
12032990 46 18408886252125277881
12251169 10 16200434676022967073
12916754 54 18040439888551660852
13214271 11 18130791127399133197
13288520 33 17603588534658897495
13675066 3 11743835885031884876
13760787 5 17988638631380972333
1420 363 18410578387936307538
14251718 22 17531249465691673278
14350574 20 18408608067420472702
14943859 89 10447930564007507965
187816 3 14345796063261568017
19050596 39 16487253291886871146
1986462 14 17676767587037603126
200 152 18409728452146169587
20112054 13 10735878374128908121
20279233 1 9655575231949741656
20300324 65 16225765207649909695
20645477 70 18260547767564215722
20828058 44 15267339630378905318
20871999 31 16515674560059741975
21061003 4 18343016718609115721
21339142 126 17846777378139631721
23402539 116 18341891866056881060
23557571 272 17822292340535945573
23559900 14 17676483986237015332
26918003 58 18410856559940541539
300161 21 11097858519090030300
5104073 3 18057883555191347714
57265010 4 14764626430471037503

> <PUBCHEM_SHAPE_MULTIPOLES>
274.11
10.89
1.3
1.14
11.85
0.23
-0.12
-4.61
-0.82
-0.83
0.2
-0.87
0.27
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.773

> <PUBCHEM_SHAPE_VOLUME>
172.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$