12989
  -OEChem-10091910453D

 24 23  0     0  0  0  0  0  0999 V2000
    1.8902    0.0821   -0.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.1263   -0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -0.3887    1.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -1.4015   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -1.2797   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.2495    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -0.5836    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680    0.6525    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168    1.7143   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    1.0814   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -2.4434   -0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   -1.0256   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -1.6412    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058   -1.8858   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999   -0.0889    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920   -0.3421   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    0.0498    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    1.5367    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613    1.8796    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    2.0726   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    2.3218    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    1.6805   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6220    1.6702   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069    0.2078   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 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 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12989

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
2 -0.43
3 -0.57
4 0.06
5 0.28
6 0.28
7 0.66
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
000032BD00000001

> <PUBCHEM_MMFF94_ENERGY>
6.3215

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18412548725483876916
10465860 71 15195278738043600793
12006461 19 9799396841741584085
122479 349 18187366570746031148
12897270 3 15410899565272657710
14251710 61 8718563726246575648
14252887 29 12179842775936019696
14390081 3 18411422799543447383
15775835 57 18342176700046287276
170605 34 18408885105321576035
20281407 28 10015866483093287030
20653085 51 18341057392882595454
20871998 22 11747204724287648304
21293036 1 16558744620346289583
21499 59 18343016688185499455
22485316 2 9007056850868694356
228727 97 16630535007130855787
23500284 214 18187369847674235337
23552423 10 16699502840757058887

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
6.75
1.53
0.88
0.85
0.13
-0.21
4.73
0.84
-0.81
0.21
0.29
-0.08
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.79

> <PUBCHEM_SHAPE_VOLUME>
121

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$