5365849
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
    2.2663    1.9130   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -2.0426   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -1.4252    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -1.4241   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    0.0488    0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -0.1224   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    0.6782   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -2.3873   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    0.5541   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    2.1770   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    0.0055   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    2.0250    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -3.1089    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -2.0308   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -1.5790    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -1.9380    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    0.6548    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    0.5280   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -3.2582   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -2.7370    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -1.9782   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6233    0.5472   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    0.0985   -0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    2.4591   -0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8493    2.6372    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340    2.6050   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    0.0376   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -1.0302   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    0.5157   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    3.0585    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    1.3711    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8571    1.8306    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  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>
5365849

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.14
11 0.14
12 0.28
17 0.15
18 0.15
2 0.14
3 0.14
4 -0.28
5 -0.29
6 -0.29
7 -0.28
8 0.14
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
3 7 10 11 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0051E05900000094

>  <PUBCHEM_MMFF94_ENERGY>
28.9539

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
13294875 104 17243274046892896539
13380536 237 18335129929670715770
14251711 518 17184747992287035617
15775835 57 18272094872373862189
15852999 172 17969201473620564287
16945 1 18410859862564884570
19973954 147 18335710398969518419
20511035 2 18188788153307689727
21130352 189 18120375358980498714
21947302 44 18335415742632518951
220403 375 18264756817632286850
22959321 8 18408886230602910548
25 1 17901678063714306621
2748010 2 18051142680717678558
3286 77 18115876183311861607
54338 74 17185872238504940258
549884 4 18123191195242397517
63268167 104 18195531393637963700
66348 1 18409738356325189748
7832392 63 17692803797020883637
81228 2 17188980553908964194

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.03
2.83
1.12
0.55
0.27
-0.08
1.44
0.76
-1.32
-0.45
0.35
0.05
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.42

>  <PUBCHEM_SHAPE_VOLUME>
152

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
