32611
 OpenBabel05082101303D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -1.6307    0.1538    0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272   -0.5158    0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023   -0.4968    0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039    0.0957    0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4657   -0.6268    0.0907 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7596    0.2367    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    0.2408    0.3282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8149   -0.6011    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -1.0979   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    0.2814    0.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3156   -0.6393    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    1.4854   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    1.4839   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.4985    0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    1.1290   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    0.5608    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394    0.5383    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -1.4780    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150   -0.9556   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -1.4781   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -1.9279   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -0.2909   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899    0.6251    1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -1.5484    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -0.9528   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    2.2470   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    1.9665   -0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    1.2520   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    2.0805   -0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    2.1309   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310    1.1684   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9633    0.0713    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    0.3298    1.2439 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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  1  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 12  1  0  0  0  0
  7 17  1  1  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  1  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
32611

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
11 0.28
2 -0.56
3 -0.68
32 0.4
33 0.4
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00007F6300000021

>  <PUBCHEM_MMFF94_ENERGY>
30.7785

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

>  <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 16845569811815666971
114248 4 12751235908710361891
12119455 92 18201716232612393951
12932764 1 16371271334022781850
13081056 2 18335421283298937077
13675066 3 18342173388642235434
14123238 8 18410855464475948146
14252887 29 13262396627154819416
17834072 33 18260551168370718343
17834072 8 18131357388846050246
17834076 25 13190337968044071155
18186145 218 17603577565022162720
187816 3 15482673480773228019
19433438 28 18040716982777838969
20279233 1 14620520060031352204
20645477 70 17703517588661918406
212847 35 18343304786139190320
23402539 116 15554445180339276713
265663 24 18410292519028672571
366044 4 17418093221649470487
42788 4 18407760335275761154
522135 26 18113901563712968330
6430166 295 18341892982780052452
81539 233 18202005386869778511

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
11.14
1.21
0.84
0.93
0.34
-0.22
1.52
1.16
-0.22
-0.31
-0.12
-0.09
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
450.302

>  <PUBCHEM_SHAPE_VOLUME>
155.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
