8174
  -OEChem-04262413463D

 33 32  0     0  0  0  0  0  0999 V2000
   -6.2254    0.3849   -0.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -0.4554    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.3654    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.4029    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -0.4889    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -0.4679    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    0.3852    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    0.3898   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0617   -0.4633   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0808   -0.4560   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.4033   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -1.1392    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -1.0799   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.9562    1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    1.0804   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    1.0660   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.0412    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -1.1728    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.1056   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.1177    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227   -1.1196   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    0.9885    0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.0827   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    1.0383    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    1.0650   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0206   -1.0801   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -1.1460    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1460   -1.1162    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -1.0681   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    1.0119    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    1.0742   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.2236   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0051   -0.1947   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8174

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
122
41
5
108
189
180
141
31
178
191
59
19
124
101
46
85
33
184
109
118
190
3
179
47
2
37
155
136
117
61
127
6
27
115
146
152
10
148
70
65
28
21
82
185
156
76
133
51
154
16
92
158
96
14
119
143
53
62
20
144
140
22
188
145
13
111
116
66
18
177
63
58
25
36
168
130
15
68
103
30
11
182
38
7
172
83
57
69
151
77
150
78
160
90
54
8
170
176
98
171
134
75
175
26
4
165
35
56
125
99
32
186
97
55
166
45
39
129
112
169
187
102
52
113
81
167
9
163
104
42
93
132
50
106
149
23
88
87
91
138
17
71
157
34
114
153
147
120
43
174
181
86
40
73
137
183
128
89
48
95
49
105
29
72
164
64
67
74
173
123
161
12
60
79
121
44
162
100
94
159
24
107
110
139
80
142
131
84
135
126

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
10 0.28
33 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001FEE00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.8752

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18407478865016049803
12714333 28 17748826319458168004
12815109 37 18410575088958046212
13533116 47 16588292866325716160
14123238 8 18410573980867059334
1420 363 18409173216012203131
14251718 22 18409449197699290403
15242439 84 18273495693131832602
17834072 33 18201999966736633812
17834076 25 18410011039498278374
187816 3 16343705434541700146
20645477 70 18200596882948019854
20719005 15 18411136935120703218
20767249 213 17240204348135884276
21130983 4 16877948252285617076
23402539 116 18273208712407819325
23521765 1 18341895194640646149
366044 4 18333732424848888250
42788 4 18410573989451706176
8209 1 18410855464423135604

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
15.9
0.79
0.61
0.32
0.02
0
-1
-0.91
-0.05
0
-0.06
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.036

> <PUBCHEM_SHAPE_VOLUME>
145.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$