8167
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -3.5321    0.7367    0.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.9079   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -2.2266   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -1.4980   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   -1.3704   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -0.2782    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -2.1363    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    0.3668   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -1.2913    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328    1.5626    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -0.0174    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    2.1855    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8565    1.1392   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1357    1.9195   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -2.5665    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -3.1267   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -2.2083   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -1.1911   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2126   -0.4731    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416   -1.0512   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.4717    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -0.5805    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -2.4323    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -3.0582   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404   -0.3756   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    0.6903   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -1.8854    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6526   -1.1315   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    2.3199    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7498    1.2463    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017   -0.2624    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    0.6283    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8428    2.5406   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549    1.4622    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007    3.0393    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461    1.2906    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    2.2374   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    2.8089    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  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
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8167

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
143
36
206
170
101
11
225
51
78
32
210
63
244
2
55
130
123
38
116
23
96
240
226
42
13
22
211
221
14
158
229
10
59
98
204
34
39
213
234
129
3
90
53
145
27
19
64
126
108
243
131
33
203
20
199
37
52
70
179
190
184
215
31
132
29
35
8
77
139
84
9
201
208
65
174
76
72
227
117
122
4
151
85
40
68
62
95
119
112
202
41
168
173
245
127
61
120
207
15
50
191
21
205
12
99
175
140
142
146
200
136
7
17
242
155
134
230
81
80
30
169
26
106
121
118
180
188
193
194
109
60
236
162
171
16
166
192
250
43
124
5
156
150
28
154
165
152
212
186
163
57
178
216
24
18
91
66
177
149
45
103
251
69
107
56
172
138
182
110
25
144
248
164
114
183
6
111
83
176
219
93
74
87
44
137
100
105
49
195
181
46
75
157
135
167
67
141
153
89
94
233
232
58
185
113
92
160
73
48
246
218
187
231
235
79
82
238
97
228
159
86
102
47
209
115
222
128
148
161
223
125
249
147
104
133
214
71
189
220
54
239
88
217
247
237
241
224
197
198
196

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
13 0.66
14 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 12 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00001FE700000024

>  <PUBCHEM_MMFF94_ENERGY>
7.364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411136952395621931
10498660 4 18343308080389331048
13740256 8 8718556012764451590
14123255 352 18410855495010178584
14123255 52 18410856572968043562
1420 369 8790884086198582284
14251732 14 16414902141662044557
14251764 30 12247104399096002597
14251764 38 18121212078470601168
17780758 139 12540959807815069958
17834072 32 18410012156485395336
193927 3 8214150668117782146
19782 4 18334574624758841023
20281475 54 9151176480284184258
20621476 82 17604143714584276269
20621476 91 17169579431193046585
20645477 56 18261399910012326423
212916 134 16733272248791743531
21401589 2 18335147504971888155
21713013 43 12247683738185474698
22765269 38 18261383426038478045
22926399 37 18201719501493884809
23403322 49 9871754584957092074
270888 7 18410572894578385304
27216 239 18260834834092109947
328317 168 18411695461685162119
59345606 38 18411981368677790466
7062679 13 9799698090847945684

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
12.63
2.74
0.93
6.77
0.23
0.01
-13.05
0.3
0.65
0.13
-0.54
-0.1
1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
503.485

>  <PUBCHEM_SHAPE_VOLUME>
175.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
