543323
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
    1.5456    2.2110   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -0.7393   -0.2125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2844   -0.9331    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.6793    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    0.1129    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -2.1049   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.9154   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.5252    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    0.4510   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.5057    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    1.5662   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -0.2043   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    0.0319    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.4992    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -1.8158    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -2.6910    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.4054    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    0.1882   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -1.9884   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -2.7537    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -2.6185   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.8630   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -1.4954   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    1.5271    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.0654    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    0.2134    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    1.5127    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -0.1651    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    3.1069   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    1.5247   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    2.5464   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  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
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
543323

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
29 0.4
30 0.15
31 0.15
7 0.14
8 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00084A5B00000042

>  <PUBCHEM_MMFF94_ENERGY>
12.1851

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.609

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17313399915386691739
12524768 44 18408322198470711199
12696612 119 18260267481543956948
14251711 518 18265601092301834381
15775835 57 18338801216207306072
16945 1 18409444791036510022
17844478 74 18115322093770178097
19973954 147 18264486355041367826
20653085 51 18271815639227596698
20671657 1 18342466936640042302
20711985 344 12390973188739463939
21028194 46 18339071700462621344
21130352 189 18196650683843566310
21524375 3 18267294529387617690
21947302 44 18413105043960424322
22802520 49 18410867567773156322
230 275 17968090898046367758
2748010 2 18119801413588910044
305870 269 17969486148311279722
5084963 1 18340753940241596699
63268167 104 18268710515379971032
66348 1 17972589996505937556

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.29
2.3
1.01
1.03
0.3
-0.04
1.16
-0.36
-1.07
0.32
0.24
-0.02
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.4

>  <PUBCHEM_SHAPE_VOLUME>
141.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
