61781
 OpenBabel05082101303D

 32 32  0  0  1  0  0  0  0  0999 V2000
   -2.1884   -0.3717    0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    0.4373   -1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129   -1.2738   -0.8340 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5579    0.0682   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.3677   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    1.2703   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    1.0924    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184   -1.4803    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -0.1008    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909   -1.4315    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    2.3247    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -1.6759    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    0.5970    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    1.9120    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -2.0829   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743    0.1722   -1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761    0.1024   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -1.5538   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -2.2345    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301    1.4623    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    2.1566   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -0.1850    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.3817   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -2.3657    0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    2.7414    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    3.0836   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147    2.1195    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -1.8150    2.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.7093    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330    1.9687    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    2.0321    1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828    2.7197    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  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  9  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
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61781

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
22 0.15
28 0.15
29 0.15
3 0.14
5 0.14
6 0.14
7 -0.28
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
6 3 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000F15500000023

>  <PUBCHEM_MMFF94_ENERGY>
22.9888

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 17464541901359510656
11680611 10 16010168702572801514
12162725 195 18201435861421172549
12491281 212 18341337755272768374
13571099 52 18335133245395640982
13618510 140 18410576231483085716
13839132 238 18338525230256536190
14128692 85 9223241762102036338
15775835 57 18262810566218939993
16945 1 18342746182550085166
17834069 15 18187362142766455342
20511035 2 18263658418770494182
21041028 32 16823914638702874299
21947302 44 18342742926801104086
230 275 18187654587026323543
23557571 272 18057615462953149815
2748010 2 18263095434008941463
305870 269 18113613495339382210
5084963 1 17895494590782472559
53812653 166 18113902611020545174
63268167 104 18334863757688568762
7832392 63 17840314315557829673
8050 44 18410288138183233545
81228 2 17680735879522659003

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.85
2.32
1.24
2.22
0.59
0.02
2.48
-0.24
-0.6
-0.64
0.04
-0.18
0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
550.269

>  <PUBCHEM_SHAPE_VOLUME>
162.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
