538506
  -OEChem-09042108393D

 33 33  0     0  0  0  0  0  0999 V2000
    1.3824   -0.3002   -0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6516   -0.9257    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    1.6458    0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.6335   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.9594   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232    0.1171    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969    0.6853   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339   -0.5513    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -0.0210   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0871    0.8850    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.5662    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356    0.2884    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    0.7478   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4568   -0.2743   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042   -1.2703    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7397   -1.4367   -0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265   -1.9157   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -1.1182   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.2680    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.0651   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    0.8323   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    1.5525   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577    0.6825   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626    0.2986    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180   -0.4354    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433   -1.4661    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -0.1705   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141   -0.9981    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    1.8699   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160    1.0498    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565    1.6898   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397   -0.2839   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2538   -2.2346    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  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 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
538506

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
120
44
83
79
234
140
177
166
6
192
106
135
57
146
17
212
207
219
231
129
69
12
216
105
203
73
4
100
208
214
122
8
60
190
213
25
161
78
127
158
53
102
41
59
123
13
86
9
23
180
55
46
87
104
165
223
108
173
16
124
206
200
29
93
114
36
182
39
189
220
71
26
184
119
148
210
80
37
221
11
233
103
14
227
94
85
19
225
204
164
47
218
187
159
10
58
118
81
52
35
171
175
230
174
21
153
194
138
72
65
144
188
170
205
48
76
109
95
62
24
77
68
84
235
116
154
99
96
88
222
34
27
117
215
186
193
157
178
115
156
197
217
20
5
107
202
56
132
91
143
179
211
89
196
7
101
32
40
42
142
49
229
3
168
228
133
82
70
195
75
97
199
128
28
139
113
131
201
74
15
64
110
151
181
147
18
137
50
232
226
152
31
130
224
183
172
169
121
167
51
38
61
98
209
67
141
45
112
126
22
163
160
145
149
2
111
43
176
92
155
136
134
66
125
63
191
162
198
90
30
33
185
54
150

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.18
11 0.66
12 -0.04
13 -0.15
14 -0.15
15 -0.01
2 -0.28
3 -0.57
31 0.15
32 0.15
33 0.15
6 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 7 8 hydrophobe
5 2 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0008378A00000001

> <PUBCHEM_MMFF94_ENERGY>
11.9795

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9007055781532659482
10354089 29 12175617382799377850
10803635 8 17967807241674819567
10912923 1 18259990336358530504
10968037 39 18412829100737937351
11287383 113 18040719190469877524
11315181 36 18412829092475232305
11401426 45 14490194924920665292
12714333 28 16225766324119912324
13288520 33 18342177769793635909
13533116 47 13973974177710865494
13740256 8 18271527593283115439
13862211 1 18202559575137174054
14123238 8 17846499227335427678
1420 363 17775568641184656870
14251718 22 18259706717697071926
14251752 14 17385995131824066789
14251764 18 18201723938585582593
14252887 29 17060065817702323582
14350574 20 18409451423135785083
15501527 16 8142079866696846127
17834072 33 18408324414742349324
17834076 25 12612753514735682879
17844677 252 15913334572144509072
18222031 100 17917994975479931736
19489759 90 18040151790650827489
19784866 170 9871754598163792961
200 152 17989486312402456913
20374829 77 18334573542764549609
20621476 66 18266463110067584761
20645477 70 17822008658621654402
20767249 13 18411980248007817850
212847 35 9151169849239366014
220451 1 17749115465288842946
23402539 116 17240480295183743095
23536379 177 17240481390442575260
23559900 14 18261950864396370681
2767999 5 12901545766898629542
300161 21 16443058404876005515
3004659 81 18040718035577634794
3014965 18 11314291838099386944
351380 3 17775565333996626687
42788 4 17967251992275694870
474229 33 18343865511204697766

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
15.48
1.17
0.91
4.81
0.04
0.03
-3.29
-1.8
-0.31
0.1
0.69
0.04
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.002

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$