31357
 OpenBabel05082101303D

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.5236    0.0917   -0.4602 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    1.4848    0.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -0.9675    0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.3011   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.1402   -1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    2.3482   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3910   -0.9009   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -1.6472   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    2.6310   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -0.8080    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -1.5462   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485    2.0388    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -0.7529    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740   -1.5413    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303    1.7995    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709    0.6043    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -2.6734    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    3.2737   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    1.6178   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.8474   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830   -0.0985   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.8323   -1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -2.5904   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    2.8711   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    3.4734    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -1.6037    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    0.1507    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9518   -2.3637   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -1.5849   -2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    2.8770    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8177    1.1664    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575   -0.8644   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -1.5490    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5693   -1.5693    0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689   -0.6137    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2240    2.7443    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    1.1156   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125    1.4115    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7762    1.4199    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    0.6942    1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542    0.7421    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -3.6485    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -2.5764    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -2.6606    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31357

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
10 0.28
11 0.28
2 -0.55
3 -0.55
4 -0.55
5 -0.7
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 16 hydrophobe
1 17 hydrophobe
1 5 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00007A7D000000AC

>  <PUBCHEM_MMFF94_ENERGY>
20.7063

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17550974888787878969
21041028 32 18266184018343425723
22112679 90 18337123318529439117
232386 152 18408893931669104733
23402539 116 18271515481148624854
23557571 272 18201728349258370444
23559900 14 17986673663228195638
23598294 1 18339912732469069802
5104073 3 18340476799846984322
58051976 100 18197498424958235142
81228 2 18267003004002772413

>  <PUBCHEM_SHAPE_MULTIPOLES>
330.22
8.36
3.04
1.22
9.82
0.95
-0.16
-2.23
2.17
-3.69
0.46
-0.34
-0.36
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.009

>  <PUBCHEM_SHAPE_VOLUME>
212.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
