656467
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
    2.8605    0.9298   -0.6970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -0.3635   -0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129   -1.4948    0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    0.4980   -0.1755 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8980   -0.1062   -0.5174 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5650    1.3114    1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.5760   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -1.0810    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.1652   -0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.0475    0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    1.1905   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -0.6397   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    0.6752    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385    1.9166    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    2.0137    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101   -1.9965    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -1.3791    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -0.6271    1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586    1.2291    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071    0.0034   -1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -1.0658    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576    1.3296    0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    0.8398    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490    1.9031   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  6  0  0  0
  5  8  1  0  0  0  0
  5 12  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  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>
656467

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
19 0.4
2 -0.43
3 -0.57
4 0.06
5 0.28
7 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000A045300000075

>  <PUBCHEM_MMFF94_ENERGY>
25.2083

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12319734761213414219
12932764 1 17774718753092995663
14325111 11 18187365424132006119
15775835 57 18341337708344944561
16945 1 17775564226042575101
20653085 51 17703801335591529481
207724 885 18040719160141492253
21040471 1 18261103127502842123
21930827 45 18116709814582782571
23235685 24 18186799205634684509
23552333 60 18334858282111519248
23552423 10 18267307529963810102
29004967 10 17275382114253863086
3248919 1 18187356653587306459
5084963 1 18260535741206822415

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.31
1.34
0.99
0.97
0.15
-0.06
0.36
0.55
-0.1
-0.36
-0.16
0.03
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.792

>  <PUBCHEM_SHAPE_VOLUME>
118.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
