5363374
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.4623   -1.2149    0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.0002   -1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    1.0462   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185    1.6644    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    0.0016    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    2.7423    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -1.2942    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -1.8585   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -0.5391   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -0.5476    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    1.8438   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    0.6998   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    0.9620    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983    2.1573    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    0.3264    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    3.2033    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    2.3549   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    3.5332   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -1.9823    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -2.9209    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -1.8009   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.5753    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942   -0.0697    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    0.0155   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  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>
5363374

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
15 0.15
19 0.15
2 -0.57
3 0.14
5 -0.29
7 -0.29
8 0.42
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D6AE000000AF

>  <PUBCHEM_MMFF94_ENERGY>
22.0291

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18266182910109838543
16945 1 18339648935561827487
18185500 45 18335143042321518719
21040471 1 17617949027836707500
21922407 69 14929351864908574373
22802520 49 17771082500594239062
23402539 116 18129079165771314559
23552423 10 17758961806611005821
23552449 1 18411975854082265746
241688 4 18411135848604929409
2748010 2 18340485564920400509
5084963 1 17679315073864524054
528862 383 17977094992055610625
54338 74 18410003312857543720
66348 1 18267582403512281881

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.86
2.52
0.85
0.66
1.55
-0.11
-0.93
0.27
0.05
0.18
0.18
0.02
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.995

>  <PUBCHEM_SHAPE_VOLUME>
120.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
