69936410
  -OEChem-05032421123D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.0959    1.3299    0.8727 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.9674    0.5000   -0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2054    2.7049    0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.2586   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6486   -0.2466   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075    0.5644    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    0.3924    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -1.1047   -0.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -0.9415    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881    1.0293   -0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -1.6384    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -1.6622    1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    0.3325   -1.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869   -1.0014   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    0.1288   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -1.2884   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -0.6200    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    0.7810   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.6072    0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622    0.1640    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948   -0.7405   -1.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599   -1.0805   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -2.1467   -0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2583    2.0665   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -2.6785    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -1.8529    1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -1.0951    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -2.6337    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    0.8280   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -1.5440   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  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  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69936410

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
177
26
136
134
19
119
211
20
158
76
59
74
143
128
112
239
209
101
156
104
117
123
159
17
81
30
50
224
167
175
178
198
29
195
235
9
45
98
138
125
23
55
181
233
48
191
18
42
210
204
69
27
236
173
206
142
180
176
61
217
46
135
40
71
124
228
203
216
241
222
219
77
80
114
199
44
196
94
152
140
116
97
120
34
144
126
24
141
194
208
33
187
4
72
89
105
100
205
90
220
188
36
107
147
151
83
172
12
174
37
38
52
63
35
73
132
10
161
68
190
182
185
79
93
221
186
39
6
66
78
150
82
207
62
96
121
232
85
56
131
95
43
31
106
129
202
87
54
11
214
5
237
137
108
215
154
162
110
227
7
192
169
225
183
65
130
113
86
238
91
122
200
153
164
14
47
231
166
229
115
75
165
230
226
60
193
223
28
118
70
111
92
149
13
109
157
139
146
32
212
51
53
171
67
8
201
2
21
160
213
218
179
88
127
64
3
145
22
41
170
102
99
155
184
103
148
189
25
234
84
15
163
57
133
16
240
168
197
58
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.49
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
2 -0.33
24 0.15
25 0.15
29 0.15
3 -0.5
30 0.15
6 0.28
7 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
6 7 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
042B251A00000001

> <PUBCHEM_MMFF94_ENERGY>
23.8193

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18187078485788382116
10726558 24 17821721698517766043
11127187 94 18335704961519809751
11315181 36 18411704271195751608
11458722 379 18334294245246892658
12186901 62 16878219848900915195
12251169 10 11095883795605320283
12363563 72 18202292407097225588
13897977 58 10951758712236167938
16945 1 18117249611137514289
17834072 14 18411974797852756912
17870717 6 18409456860206030374
18186145 218 18114733910609897749
187816 3 18334856099814555957
200 152 17561361781566323734
20201158 50 18412261752711838886
20325693 3 17603871104446177719
20374829 77 18342451539156035766
20645476 183 16950279632802673091
20671657 53 18272093837371295616
20871999 31 18260265248176800388
21119208 17 17167860868147667238
21637258 2 16702007717307979479
21650355 55 12823289130898986919
22713019 99 18340477958929250495
22802520 49 17972878348210384569
23402539 116 18410009897438079836
23403322 49 18343021081947728998
23500284 214 11458429033371064484
23526113 38 18267859678042665081
23559900 14 18410004460363105912
2748010 2 17610042831275524899
3286 77 16630240385617746954
90316 7 13470424278474883459
9709674 26 18191583275153082442

> <PUBCHEM_SHAPE_MULTIPOLES>
280.22
8.93
1.92
1.14
13.45
0.61
0.1
-3.83
-4.12
-0.8
0.41
-0.33
-0.23
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.539

> <PUBCHEM_SHAPE_VOLUME>
169.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$