7799
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
    1.6089    0.5546   -0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -1.2923   -0.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112    0.4634    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501   -0.2780    1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7028   -0.3497    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242   -1.6400    0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511    0.3757   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5394   -1.5167   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416    0.6527   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8566   -0.7747   -0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    1.4491   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    2.3557    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    1.4164    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    0.7201   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496    0.3152    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7321   -0.4439    2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.5356    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -1.3237    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -2.1188    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -2.3161    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418    1.3173    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6509   -0.2476   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -2.5232   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -1.0725   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094   -0.2439   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    1.4530   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721    0.9818   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    0.9358    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    2.0473   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276    3.2585    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197    2.6506    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    1.8703    1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  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  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  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 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7799

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
189
63
276
214
231
147
281
4
237
223
73
239
271
103
212
135
267
273
44
256
209
11
2
107
122
264
17
14
235
270
67
254
87
261
86
40
62
100
170
225
242
190
162
275
105
258
110
262
46
181
136
260
57
131
187
127
143
220
192
26
98
194
16
48
95
245
117
61
203
282
141
115
160
3
18
252
70
240
166
156
215
185
140
114
238
129
55
279
167
218
88
65
28
137
150
15
52
24
5
196
7
176
80
37
75
84
56
207
148
13
43
66
217
10
116
106
71
285
101
204
186
232
149
138
145
12
58
157
8
92
182
119
93
269
236
158
79
32
45
286
82
123
113
277
174
259
208
72
19
20
36
125
42
23
83
25
226
9
188
22
278
263
76
31
248
249
155
205
202
29
89
64
49
6
60
221
51
216
128
47
247
33
200
53
94
144
227
191
34
171
253
142
265
153
139
193
41
134
198
243
230
250
146
183
78
173
151
246
111
121
39
81
96
120
178
283
177
164
77
21
112
27
255
126
195
268
124
201
228
224
109
234
184
233
172
179
280
50
97
99
175
266
272
54
165
284
197
206
154
168
169
132
199
152
213
90
210
108
118
222
159
38
69
30
59
229
130
244
274
91
219
257
85
68
163
180
104
74
161
211
241
251
102
133

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.28
2 -0.57
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00001E77000000BD

>  <PUBCHEM_MMFF94_ENERGY>
11.7675

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.397

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409454648371511171
12932764 1 17894919507657177683
13294875 104 17822841005560164962
13922767 16 18334572421720076098
14251732 17 17970319612653949960
14251745 187 17823694170590683700
14252887 29 11239993473422706519
15775835 57 18339932605082099901
17834069 15 10809607217552009103
18186145 218 18334582325951525491
20606313 2 18412546500522200968
20671657 53 18128542565458000542
20767249 145 14418118604994164405
21639500 275 18343584078876719625
21947302 44 18410859892629571272
220403 375 18051971721338661616
22096605 113 18342174522334279393
22959321 8 18268443475989023132
230 275 17312818260586958677
23402539 116 17986676957046118054
23557571 272 17894914087735179227
23598291 2 17344375279227795913
23598294 1 15214454276782673217
2748010 2 18194424383213898050
305870 269 17385711500462706227
5084963 1 17750537167945931763
7832392 63 17839755763524488009
8050 44 18335982090105823737
81228 2 17319040581583239307

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.51
1.97
1.35
3.39
0.41
0.01
1.77
1.8
-1.77
-0.22
0.6
0.06
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
429.663

>  <PUBCHEM_SHAPE_VOLUME>
149.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
