25612
 OpenBabel05082101303D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -4.2240   -1.0770    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    2.3140   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    1.4036   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299    1.5040    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    0.3869   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.7249   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.6033   -0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -0.0801    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477   -1.6784   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -0.7876   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -2.1070   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    3.0330   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    2.8945    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834    2.0285   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    0.9011   -1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.8440    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    2.2105    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4619    0.9249    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -0.2165    0.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    0.0169   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    1.4237   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -0.0326   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -1.0921   -1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -0.7939    1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996    0.5987    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -2.3075    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -2.3221   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -0.1795   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6794   -0.6858    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469   -2.5571   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -2.7573    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
25612

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 -0.3
28 0.15
29 0.4
30 0.15
31 0.15
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000640C0000002B

>  <PUBCHEM_MMFF94_ENERGY>
4.9949

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18188480268592789973
12006461 19 18339361971685419451
13533116 47 18054790856779599867
14123255 352 9511451226395938226
14251705 54 18341613655704189182
14251710 61 18410294692313831310
14251731 5 18412266116615090846
14252887 29 18339354283593791632
15531645 54 18410291390195994317
19766037 51 18259991499840928427
19782 4 12463305673975120939
20281407 28 18413103957339103080
20281475 54 18412263964625232197
20645477 70 18192131906039031951
20671657 53 17240196642827528956
20767249 462 9583516525314876034
20871998 22 18411133675256791568
20871999 31 18040150682470248220
21061003 4 17988636393760942249
21354914 76 18339361997545030291
21354914 83 18267020553571726166
21665056 4 17473540253240474300
22096605 113 9078853873905071317
23382010 3 12324241702109284221
23500284 5 18342740667690680048
27216 239 10231170668243266758
328317 168 9007056842584844963
43658 37 8862949355321956171
4416823 128 18410855464528663142
59345606 38 9511455619635642819
94968 8 18261109737499695834

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.87
2.41
0.91
1.16
0.2
0.01
-7.29
0.5
0.07
-0.02
-0.32
0.05
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.75

>  <PUBCHEM_SHAPE_VOLUME>
142.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
