5352428
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    0.8995   -0.5391   -0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320   -1.9819    0.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -0.2129   -0.5727 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8455   -1.4404    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    1.0457    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6649   -1.9934    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -1.5444    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.1614   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    1.7723    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    2.2041   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    0.4187    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    2.5282   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8075   -0.2200    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931   -1.1982   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -0.0509   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -2.1695   -0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158   -1.2388    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    1.3122    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    0.8796    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045   -3.0831    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -1.5507    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    0.5162   -0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    1.9599   -0.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    0.9938    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305    2.4878    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    2.7990   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273   -0.3493    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    1.1205    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136    3.3846   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969    0.5611   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792   -0.7400    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -2.0758   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -0.7671   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486   -1.5718   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352428

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
12 -0.29
2 -0.57
26 0.15
29 0.15
3 0.28
5 0.14
6 0.06
7 0.66
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
5 1 3 4 6 7 rings
5 8 9 11 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051ABEC0000005D

>  <PUBCHEM_MMFF94_ENERGY>
11.8799

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17399505732916155913
11987891 36 18337957921175047105
12596599 1 17917445215297158743
14251711 518 18339924788568707471
14251717 144 18339076094599221973
14251745 187 17910670196113165993
15375462 189 18336838498163198595
15757776 16 18410292518786033972
15775835 57 18410864273633174893
16945 1 18335707194860651072
20201158 50 18333735723420344001
20645477 70 18413107286455462685
2334 1 18410295770065779489
23388829 49 18411699846440764769
23402539 116 18270391690345069934
257057 1 18046335332302333312
2748010 2 18265892450093505108
2897 32 18410578409047153677
528862 383 18409445929371732905
58999712 38 18268428108680245645
66348 1 18337962168676267200
8199 65 18410294756564111561

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.17
2.83
0.9
4.14
0.7
-0.01
-1.51
0.28
-1.19
-0.1
0.18
-0.09
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
539.575

>  <PUBCHEM_SHAPE_VOLUME>
166.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
