80018
 OpenBabel05082101303D

 29 28  0  0  1  0  0  0  0  0999 V2000
    1.8011   -0.1450   -0.7564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    1.0295    1.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -0.7564   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.0980    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -0.5559   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660   -1.3310   -0.1756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6934    0.6091    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -1.6827    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572    0.8330    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736    0.9672    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    2.1301   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    0.1518   -1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -1.5676   -1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -0.3539    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -2.0301    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209   -1.4765   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918   -0.3610   -1.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622   -2.1301   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1739    0.4262    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5266   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -1.5833    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484   -1.0771    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -2.7219    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902   -0.0555    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399    1.0653   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596    1.6709    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    2.3342   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    1.9153   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    3.0163   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  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  6  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 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
 10 11  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
M  END
>  <PUBCHEM_COMPOUND_CID>
80018

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
214
66
43
208
42
210
121
154
19
83
200
149
114
2
68
56
180
125
216
4
74
203
8
39
122
15
47
12
213
57
155
147
3
143
175
215
127
45
13
126
212
28
218
176
50
91
207
129
88
69
199
54
153
71
160
70
32
169
23
177
11
97
113
152
48
170
107
193
35
9
110
135
211
75
166
161
183
209
118
131
10
29
188
63
119
49
40
128
141
146
102
16
85
105
140
37
187
26
53
145
164
106
201
24
156
191
84
27
101
33
173
51
111
192
17
115
62
112
5
72
197
104
34
144
73
30
108
116
171
52
194
77
148
86
162
217
22
189
158
87
124
163
76
186
133
81
6
172
181
151
78
67
142
168
14
95
137
80
55
139
46
109
120
167
195
123
31
92
196
58
7
25
190
182
65
100
21
165
59
184
130
157
90
82
185
198
20
117
134
36
206
99
41
98
44
18
60
179
150
96
138
178
136
38
103
61
64
93
204
132
202
205
94
79
89
159
174

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
11 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
4 3 4 5 7 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>
0001389200000042

>  <PUBCHEM_MMFF94_ENERGY>
13.3168

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15936414437987562871
10980938 120 18341897385511992389
12932764 1 18040996211650184271
15775835 57 18272656765939414745
17041 49 18265045834550645755
170605 34 18338804506241561901
17357990 137 18130509647715842663
201361 129 18408326609259705736
20233049 118 17846221029202856568
20559304 39 18199469874585699451
20653085 51 18199201756872695060
20653091 64 18336251397434981730
20671657 1 18409448124152502446
21524375 3 18120649395052533044
230 275 18339913909099925152
23557571 272 15194703732285823511
305870 269 18337661022907395018
3248919 1 18059282206748545407
549884 4 17775010127906267073
88987 49 16916770925272192191

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.41
1.94
1.09
5.89
0.41
-0.05
1.99
-0.89
-1.74
-0.05
-0.07
-0.06
-0.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
395.454

>  <PUBCHEM_SHAPE_VOLUME>
135.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
