9815474
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
    0.5618    0.0399   -0.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -0.8029    0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    1.3625   -1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    1.2849    1.0977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    1.0539   -0.1958 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6770   -0.8333   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.1003    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    0.3311   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1143    2.3131    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.5593    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -1.3951    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -1.3330   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043   -1.4802   -1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    1.2296   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -0.6002   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -1.7136   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -1.9585    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -0.2419    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    2.0831    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    2.8788   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    3.0081    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -1.9098    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717   -0.4860    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -2.0613    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035   -2.3112    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.6952   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -1.9504   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.5055   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076   -2.0881   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9815474

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.66
12 0.28
2 -0.43
3 -0.57
4 -0.57
5 0.34
6 0.06
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0095C5B2000000E8

>  <PUBCHEM_MMFF94_ENERGY>
27.9475

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17489587865670354961
12202030 40 16701474380726555782
12932764 1 18187657864039164108
13083527 12 17341495860248831225
14128692 85 18333735693439832352
16945 1 18196379108576614268
17834072 14 18122029165906877129
20361792 2 18340761628465288671
20645477 70 17982163732703252623
20671657 53 17604137147821775638
20871998 184 18130232545100222535
22112679 90 18341900683740894753
232386 152 18342176669717713694
23419403 2 17472637824655690380
23532345 11 17917417697040961451
23552423 10 18114195154164926900
23598291 2 18189639179555096037
23598294 1 18058755570606130233
251288 83 14332274372147547055
53812654 25 18341051813714868241
58245506 1 16153981348788807315
6338986 31 18200860877106720087

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
4.82
2.08
1.44
0.33
0.71
0.08
-2.58
0.17
0.45
-0.09
-0.24
-0.29
-1.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.123

>  <PUBCHEM_SHAPE_VOLUME>
150.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
