8188
  -OEChem-10091910423D

 34 33  0     0  0  0  0  0  0999 V2000
   -1.7923    0.2938    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -0.2959    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1863    0.3406   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866   -0.3404   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9438   -0.5384   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    0.5375   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4655   -0.4916   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    0.4930   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -0.4715   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    0.4701   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033    0.3892    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7038   -0.3864    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    0.9903    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661    1.0133   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -0.9900    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -1.0133   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381   -1.1939    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9319   -1.1587   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    1.1931    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    1.1576   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4718   -1.1722    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5028   -1.1102   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    1.1738    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018    1.1115   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -1.1128   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -1.1228    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    1.1112   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553    1.1212    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7127    0.9958    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7446    1.0627   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6078   -0.2272    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137   -0.9928    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457   -1.0601   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    0.2308    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8188

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
10 0.28
2 -0.56
5 0.28
6 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001FFC00000002

> <PUBCHEM_MMFF94_ENERGY>
6.9197

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18334295371192579027
13533116 47 18341327791460890714
14123238 8 18410573989446418444
1420 363 8574713515771422809
14251764 46 17418374692547108102
17834076 25 18410855464428416842
20281389 69 18333447642773765660
20621476 8 18261674783618586765
20645477 70 18201442411405146142
20767249 213 18410856576867248477
23218964 4 18410855464423129093
23402539 116 17988920089647072021
23521765 1 18341894090834051079
33684 2 18410572881344875563
42788 4 18410292519012679372
8209 1 18410855464428410357

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
18.74
0.79
0.6
0
0
0
0.01
0.23
0
0
0
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.227

> <PUBCHEM_SHAPE_VOLUME>
154.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$