228769
 OpenBabel05082101313D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -1.6255    0.6388   -0.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    1.8046    0.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    1.0126    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268    0.4869   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    1.7457    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0002   -0.1813   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.8223   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -1.4211    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499    1.5526   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057   -1.4408    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215   -0.1955   -0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   -2.1120    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    0.8812   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494   -1.0952    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956   -2.4987   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    1.6989    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    0.1907    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    1.3195   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -0.2416   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    2.6149   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    2.1243    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    0.5339   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3274   -0.4658   -1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.4118   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494   -0.0400    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648   -1.1548    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044   -2.1281   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    2.3694   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362    1.9757    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -1.8605    0.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137    0.2509   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655   -0.4610   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6286   -2.4377   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482   -2.9948    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -1.4415    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299   -0.6116    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594   -1.9996    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7725   -0.4243    2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8186   -2.1311   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -2.7802   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390   -3.4049    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  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
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
228769

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
13 0.66
2 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
3 10 14 15 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <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>
00037DA100000013

>  <PUBCHEM_MMFF94_ENERGY>
7.998

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 11314301704087145632
11036077 4 18201728314983132377
11796584 16 18266173929755183454
12596602 18 16988846115849446578
12916754 54 18408602599758904101
13167823 11 18407759227226959238
13740256 8 18412824673233394400
13955234 65 18126845126307346656
14123255 352 10375872961147497882
14123256 34 18342748373627224950
14178000 29 18114181951847182548
1420 369 18412826910478761030
14216079 64 18339360868475443055
14251732 16 18341046402741935992
14251751 18 18343298171979270730
14455015 7 18408608079851726472
17780758 139 17989489593441025393
17870717 6 17240478139727572571
193927 3 18114465668675151249
20281475 54 18409450288821827020
20398071 356 18338524032494151098
20621476 21 17604443997518168739
20621476 30 18335704901770718954
23402655 69 11602816908809857880
23403322 49 18409728482474697789
23559900 14 18339348773515163073
268830 7 11167949013363419900
270888 7 9295298239369703407
2916195 48 10735884975731051431
316301 35 18340762749710410554
4259306 186 18261107504069274631
441001 317 9367345929339315925
5104073 3 17988924474624422688
559249 180 18338231558015991997
59682541 35 18200578260860842226
7062679 13 18410007749880695566

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
14.93
2.46
0.98
10.32
0.9
-0.15
12.1
-0.46
-0.37
-0.19
-0.59
0.13
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.587

>  <PUBCHEM_SHAPE_VOLUME>
189.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
