62024
 OpenBabel05082101303D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -0.9081   -0.0361   -0.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -2.1526    0.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -1.1801    0.1803 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4843   -0.0024    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -1.0788   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666   -1.2109    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    1.3227    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107    0.3816   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    1.8940   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    2.0625   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -2.1164    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742   -0.0188    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -0.1106    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -1.9968   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -0.9726   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -0.2566   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    1.7717    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -0.0276   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.0106    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    2.2261   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    2.3271    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    2.3064   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    3.0496   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    1.7047   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 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>
62024

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.3
17 0.15
2 -0.57
23 0.15
24 0.15
3 0.06
4 0.14
6 0.66
7 -0.29
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F2480000008A

>  <PUBCHEM_MMFF94_ENERGY>
21.9068

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17768266616871318093
13380536 305 18266187140621320901
137420 1 16254983376317575214
14120999 15 17908731456755823556
15310529 11 13251454493414235762
16945 1 18409442622172938594
18185500 45 17620189832718789817
19973954 147 18410852200343001163
20511035 2 18199446909532529586
21040471 1 18410847754999037409
241688 4 17694224361442872600
2748010 2 18123180199914908648
4369600 1 18051698741453957910
5084963 1 18130222662443751945
66348 1 17404012626762739609
68250623 7 18189048871176625970

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.96
2.39
0.95
1.78
0.37
0.05
1.01
0.32
-0.19
0.01
-0.46
-0.07
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
362.973

>  <PUBCHEM_SHAPE_VOLUME>
121.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
