5354833
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    2.1642    1.1860    1.0969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -1.4371    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.0228    0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -1.5740   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    0.3745   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305   -0.5773    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332    1.8038   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.7333   -0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8938   -0.0120   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.9921    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -2.1670    0.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783   -1.6702    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257    0.0122    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898    0.7189    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.4678   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -2.5963   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    0.2874   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -0.3108   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    0.4374   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -0.7668    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.9535    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489    2.0309   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280    2.5169   -0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -1.4650   -1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -0.1370   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    1.5489    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354833

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.5
24 0.15
25 0.15
26 0.06
6 0.14
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0051B5510000007C

>  <PUBCHEM_MMFF94_ENERGY>
13.1546

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.309

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18337389340493029453
11127187 94 12319454351599693697
124424 183 18413109446697626042
12932764 1 18341062903199379918
13764800 53 18113911441911084377
14390081 3 18409730651412148167
15775835 57 18187082819420725433
18186145 218 18131358474887239263
20653085 51 18202003183946784831
20767249 271 18261108543567554301
20767249 442 18113614565018080957
21028194 46 18409737239881599679
21524375 3 18189331273840132367
23500284 214 18335146362621557913
305870 269 18113893840855829506
3248919 1 17022904600663123298
8050 44 18129375063232413408

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.9
1.72
1.05
0.16
0.09
-0.07
3.21
0.57
0.94
-0.05
-0.18
0.07
0.99

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.337

>  <PUBCHEM_SHAPE_VOLUME>
126.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
