70640795
  -OEChem-04262407453D

 33 33  0     1  0  0  0  0  0999 V2000
    2.4727    1.6776   -1.2605 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    1.0412    0.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    0.2407   -0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -1.3028    0.3413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8776   -1.8088   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -1.2038   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -2.2766    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    0.0631   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -0.0197   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340   -1.8290    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.0856    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.5396   -0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -1.2699    0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    0.5095    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1592    2.3833    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921    3.3412    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -1.2168    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -2.9004   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -1.6122   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -2.4461   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -1.8892    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -3.2450    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    0.4762   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424   -2.7506    1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -1.7687    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251    2.5610   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    2.5326    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    0.4528   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970    1.5581    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -0.0119    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596    4.3794    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346    3.1908    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010    3.1635    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  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 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70640795

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
95
49
222
244
193
15
215
103
23
56
155
235
73
50
209
81
203
189
165
45
160
43
8
176
64
61
242
115
22
75
21
53
119
195
230
238
28
31
145
132
212
172
197
47
144
185
60
91
140
54
221
18
229
71
170
4
30
37
181
139
76
86
82
79
102
174
19
72
5
179
216
161
94
213
246
219
118
99
233
196
48
177
33
210
137
27
186
44
70
123
116
220
80
84
208
200
110
133
2
226
147
126
9
26
202
154
39
42
127
12
112
201
225
46
89
106
14
191
88
175
169
13
237
231
199
98
69
77
218
52
87
232
234
55
143
153
135
78
36
214
167
138
120
211
59
245
38
207
206
131
192
217
104
171
58
223
107
34
11
121
129
114
7
74
128
100
109
183
156
25
159
124
187
149
1
224
40
151
16
188
157
158
178
29
136
240
85
101
228
241
6
117
205
10
142
168
198
93
108
20
17
57
130
83
148
146
68
163
92
41
67
35
97
184
227
173
236
66
150
162
96
190
180
182
194
111
51
166
125
113
90
63
239
105
152
32
164
65
243
62
122
204
141
134
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.19
10 -0.15
11 -0.14
12 0.19
13 -0.15
14 0.14
15 0.28
2 -0.43
23 0.15
24 0.15
25 0.15
3 -0.57
4 0.06
5 0.14
6 -0.14
8 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 7 hydrophobe
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0435E49B00000003

> <PUBCHEM_MMFF94_ENERGY>
27.3852

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18187082832205478526
12491281 212 18335427807422656346
12596602 18 17678714926085771384
13764800 53 18339935830992883795
14787075 74 17828206828188010515
15375462 478 18336261352931907454
15420108 30 16253326343732951377
15442244 35 18192989314539618738
15775835 57 18271527507067213280
16945 1 18336837389650536647
192875 21 18266438941695136589
200 152 18190447436945819703
20510252 161 18413392059276284955
20715895 44 17900246513061965429
21524375 3 17839177412150282033
2306618 200 18113605786067965973
23402539 116 18059003003598622295
23557571 272 18130790100453770907
49207404 50 17618819893256083649
6992083 37 18043250141429700118

> <PUBCHEM_SHAPE_MULTIPOLES>
310.26
6.09
3.02
1.02
2.46
2.02
-0.09
0.3
0.54
-2.47
0.83
0.24
0.18
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.926

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$