6438069
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -2.6233    2.0715   -0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -0.0069   -0.6121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7232    0.6861   -0.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7433   -1.4738   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.0429    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -1.4619    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    0.4637    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.3012    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    0.0803   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -0.6909   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580    0.1414   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598    0.5346    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    0.1511   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    0.5479   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -2.1368   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -1.8659   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -0.0416    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1914    0.4444    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -2.2044    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.7078    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    1.5337    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703    0.3574    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -1.2130    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335    2.4721   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    0.9894   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -0.9673   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.6269   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.0437   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -0.4453   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2235   -0.3446    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349    1.2296    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2824    1.0349    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  6  0  0  0
  3  5  1  0  0  0  0
  3 14  1  6  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  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 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>
6438069

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
23 0.15
24 0.4
25 0.15
3 0.28
7 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 12 hydrophobe
5 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00623CB50000006F

>  <PUBCHEM_MMFF94_ENERGY>
15.7293

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18272643550161514717
10680689 15 18272090513140097886
11062470 55 16630529526952818494
11987891 27 16950276334736989010
12932764 1 18060415820252926206
13024252 1 17458065976131560179
13296908 3 18272655636484153478
15375358 24 18060698373166058542
1741750 31 18265329500061118313
17834072 33 15410606025474310765
18186145 218 17632864131286344126
187816 3 9006780844145091419
190213 19 18114183025335369782
19026448 4 18272373057753504334
1986462 14 18260832591987156654
200 152 14851883690235940035
20112054 60 18342459214204694873
20279233 1 18131633383064793326
20645464 45 17989211460075536087
20645477 56 18410294670759938557
20645477 70 17131557129018952446
22169311 21 18272368651090912246
22485316 2 18131070441559057094
22959321 105 18201155542027969982
23380061 127 18113898273145579366
23402539 116 18114174272049810191
23557571 272 18341345413336861012
23559900 14 18342176610379501286
573450 72 17967521368445538536
633830 44 15482683394148337572

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.4
1.37
0.97
8.1
0.17
0.13
0.55
1.25
-1.39
-0.05
0.35
-0.01
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.157

>  <PUBCHEM_SHAPE_VOLUME>
147.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
