15109870
  -OEChem-09042105073D

 23 22  0     1  0  0  0  0  0999 V2000
    1.8690   -0.5207    0.7107 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195    0.0776    1.1019 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    1.0320    0.1213 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    0.3242   -0.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0977   -0.1808   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986    1.8091   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372   -0.7893   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2294   -0.3049   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105   -1.4472   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -0.1599   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -0.5910   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    0.8955   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    2.2989    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706    2.3510   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    1.9777   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234   -0.3749    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695   -1.8778   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -0.5766   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.0988   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791   -0.6483   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -1.9889    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4121   -1.1074    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -2.1776   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  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
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15109870

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.23
3 -0.23
4 0.46
5 0.23
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 hydrophobe
1 7 hydrophobe
1 9 hydrophobe
3 1 4 5 hydrophobe
3 2 3 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00E68EEE00000004

> <PUBCHEM_MMFF94_ENERGY>
0.734

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.514

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 12607398910151132829
12346645 44 9223231840548344949
12932764 1 17894903023572656481
14251710 61 18272934955129052479
14993402 34 18408602556650481758
177051 138 17917708032682623823
20112054 13 10087637096275618550
20211469 16 18131071541117897801
20211469 26 17775282742312399530
20645464 45 13614530662326237077
20671657 53 18411140255146500628
20828058 44 17704072850554859250
21061003 4 16343698846499341617
21256008 61 18409448119810166164
21293036 1 18040154024044286554
22485316 2 18342737365182511106
23402539 116 18262235522091176966
23402655 69 17531519889385215725
23532345 42 18341320167740335760
305870 269 8862951571235307320
528716 315 18334293158778162323

> <PUBCHEM_SHAPE_MULTIPOLES>
196.76
7.68
1.46
0.99
2.81
0.34
0.13
-3.53
-1.73
-0.65
-0.08
-0.19
-0.05
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
309.669

> <PUBCHEM_SHAPE_VOLUME>
141.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$