62024
  -OEChem-09042102223D

 24 23  0     1  0  0  0  0  0999 V2000
    1.3457   -0.1172    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.5251   -1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494   -0.9795    0.5287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1020   -0.1305    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1259   -2.4595    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.5277   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    1.3289    0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.3527   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5593    0.7674    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892    2.2905   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -0.8649    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -0.4734    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434   -0.2739   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -2.8299    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2252   -3.0583    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -2.6339   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    1.6097    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -0.4484   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998    1.2112   -0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    1.1331    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    1.5558    1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -0.0762    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114    3.3277   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    2.0636   -1.4062 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  0  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>
0000F24800000001

> <PUBCHEM_MMFF94_ENERGY>
7.7852

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17692816308060098233
12716758 59 18339936938894154762
12932764 1 17416968507859995842
13839132 238 18268158569053686341
20653085 51 17560808671277527940
21028194 46 18272373031662096400
21040471 1 18190761742525349015
21524375 3 18198897024558684913
220403 375 18117550722124687305
23211744 41 18199757959501189455
23402539 116 18270391810846695415
23552449 1 18267026252602833851
305870 269 18118120268931428722
5084963 1 18202003196457016961
54338 74 18190175878879030081
81228 2 18266755747088869363

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.22
2.21
0.96
4.38
0.18
0.25
-2.11
-0.89
-1.97
-0.06
0.14
0.03
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
358.652

> <PUBCHEM_SHAPE_VOLUME>
123

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$