453
  -OEChem-09292115433D

 26 25  0     1  0  0  0  0  0999 V2000
   -0.6269    1.5161    0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -1.5137   -0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325   -0.8719    1.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    0.8664   -1.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410   -0.1860   -0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    0.1580    0.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034    0.4605   -0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6019   -0.4476    0.1616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9554   -0.2809   -0.1251 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9554    0.2907    0.1324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1642    0.6182   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   -0.6098    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    0.9184   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -0.8894    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -1.1003   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    1.1205    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    1.1341   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    1.3606    0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -1.3950   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -1.0775    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    1.1163    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -2.2111   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -1.3550    1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    0.1440   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -0.8270   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.8513    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
453

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.28
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
000001C500000008

> <PUBCHEM_MMFF94_ENERGY>
26.9434

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.932

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413107247415706302
11062470 55 18114178622867199729
124424 183 17821445759437206921
14325111 11 17894916264671726940
14993402 34 17418084434473125141
15775835 57 17847055580103187262
16945 1 18059307520752615435
20201158 50 18408323263675451987
20645477 70 18340201878542584390
21119208 17 17240480303805280397
21293036 1 17989202663887431893
23402539 116 17967521373020074255
23402655 69 18269542872196007949
3248919 1 18337687342266550721
5084963 1 18187085044488097840
57812782 119 17894630348709394732

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
6.64
1.12
0.89
0.07
0
-0.01
0.02
0.09
-0.01
-0.01
-0.02
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.648

> <PUBCHEM_SHAPE_VOLUME>
131.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$