8172
 OpenBabel05082101303D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.3011    0.4321   -1.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7591    1.3389    0.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563   -0.8708    0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680   -1.7682   -0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    0.4121   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    1.3432   -0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -0.4435   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697    0.0339    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -0.0078    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.4699   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.7738    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -0.6250    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4146    2.3661   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389    1.1464   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -0.3910   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411   -1.4823   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    0.1280    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379   -0.6590    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4116    1.0268    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155   -0.0953    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    0.1993   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493   -0.5826   -1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7803   -0.7876    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -2.0547   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 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
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8172

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
2 -0.56
23 0.4
24 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

>  <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>
00001FEC0000007A

>  <PUBCHEM_MMFF94_ENERGY>
28.1993

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17846492681605191781
14252887 29 18335699472641296056
14390081 3 9727638331824311989
177051 138 18336829792364813675
18342897 55 8430316818586010465
19782 4 10303803251123249170
20281407 28 17458059374471336249
20645477 70 18339905078710631095
20711985 344 17899678082102292764
20724930 31 18260830397559555170
20871998 22 18410007707062774544
21293036 1 16515409577177088476
528716 315 14201408174626701297
94968 8 18113058246367726610

>  <PUBCHEM_SHAPE_MULTIPOLES>
182.32
6.67
1.32
0.97
2.84
0.09
-0.01
3.3
1.14
-1.06
-0.02
0.25
-0.03
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
328.746

>  <PUBCHEM_SHAPE_VOLUME>
117.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
