957
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -1.9898   -0.9870   -1.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    1.1726   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    0.3219   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.1953    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    0.8425    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -0.2134    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -0.0004   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   -0.8864    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -1.4450    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    2.2100   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.9762   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -0.7221   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    0.3363   -1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    1.8227    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    1.6584    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    0.8314    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    1.8825   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.1462    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -0.8256    1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    0.0382   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    0.4265    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -1.8879    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -0.2984    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -1.9824   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.5098    1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -1.9734    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -1.7600   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
957

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
000003BD00000099

>  <PUBCHEM_MMFF94_ENERGY>
10.625

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.465

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9079115574678414290
10857977 72 15769498728519966969
12897270 3 12685103608815358176
12932764 1 18342464733432881552
14390081 3 10231745674391355762
18342897 137 18124878958312126030
20201158 50 17676486180928328594
20653085 51 8862949402366162316
20711985 344 16951393326607554708
20828058 19 18411695491459847783
21028194 46 11455895758174512536
23552423 10 17822298963507338672
29004967 10 17896041116533008141
3248919 1 17530687602217382148
369184 2 18202282493911864177
528862 383 16412927516951058857

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
4.61
1.44
1.05
2.17
0.1
0.01
1.88
-0.36
0.06
0
-0.52
0.02
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
318.312

>  <PUBCHEM_SHAPE_VOLUME>
116.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
