535026
  -OEChem-10101914533D

 26 25  0     0  0  0  0  0  0999 V2000
   -2.6583   -0.6527   -0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    0.9984   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    1.5655    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394   -0.4643   -0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    1.4755   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    0.8003    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -1.4150    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    0.7131    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -2.2147    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -0.8062   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    1.1069   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512    1.6109   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    2.6223    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.0620    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -0.7452   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -0.5696   -1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    2.0004   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    0.2821    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -1.4530    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    1.2792   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987    1.1292    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4979   -2.8826    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.2194    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018   -0.4219    0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878   -1.8723   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1335   -0.2918   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  3  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
535026

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
81
92
6
12
156
199
83
101
94
210
10
175
183
56
4
96
5
106
215
86
135
128
31
170
193
55
202
18
39
157
108
112
65
117
167
27
69
160
143
184
182
79
201
17
78
130
191
60
38
8
16
21
190
22
119
91
40
114
100
149
204
63
139
9
161
214
109
35
146
42
74
105
195
80
174
169
30
110
134
176
120
197
200
23
208
67
87
168
13
32
203
180
209
26
181
155
171
36
207
47
173
59
2
95
33
121
159
162
158
127
57
25
150
14
137
123
28
116
148
118
212
75
136
15
11
113
133
131
3
177
37
62
145
54
53
77
163
185
52
142
166
140
89
49
179
188
19
97
45
71
61
144
72
48
129
44
206
66
88
104
125
41
29
192
20
186
211
58
213
196
152
34
107
178
85
124
132
154
165
115
73
138
189
194
43
164
153
198
46
217
76
111
93
68
64
141
172
99
51
24
98
70
147
84
126
102
216
122
50
90
205
187
82
151
103

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
17 0.15
18 0.15
19 0.15
22 0.15
23 0.15
3 0.14
4 0.14
5 -0.29
6 -0.29
7 -0.29
8 0.42
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
5 2 3 4 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000829F200000001

> <PUBCHEM_MMFF94_ENERGY>
6.4131

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
11987891 36 18409452491986874187
12932764 1 18340218401023114209
14128692 85 18266746775039000032
14251711 518 18199459029624920543
14251717 144 18409725188076720995
15757776 16 18411418427461899572
17834072 14 18046036325495908690
20201158 50 18334015003431408987
20645477 70 18272368698451382983
20724930 33 17614557043509231650
23552423 10 18408893927216290913
257057 1 17683792225405182370
449060 23 17986692397310693998
581208 293 18339920531939703513
58999712 38 18408603690527246075
8199 65 18409448098214387210
94968 8 18341898527725347503

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.53
2.13
0.87
5.71
0.59
-0.05
1.89
-1.25
-1.18
0.4
-0.22
0.06
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.554

> <PUBCHEM_SHAPE_VOLUME>
128.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$