61738
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.7971   -0.1490    1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    2.0731   -1.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.5479    1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    0.1726   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    1.6643    0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296   -0.9677    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    1.3469   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -1.3775   -0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    0.1707   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -0.6446   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.5906   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -1.2461    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    0.8764    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8582   -0.3411    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    1.0497   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -0.1373   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    2.5811    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    1.8921    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -1.8367    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923   -0.6603    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6725   -0.5386   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -1.7246   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7477   -2.1918   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020   -0.5948   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2199   -2.4201   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024   -1.6579    1.7791 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  7  2  0  0  0  0
  3  4  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  9  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 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61738

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 -0.15
11 -0.15
12 -0.01
2 -0.57
24 0.15
25 0.15
26 0.15
5 0.06
7 0.59
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
5 1 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F12A0000000C

>  <PUBCHEM_MMFF94_ENERGY>
7.6627

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 17699293166150767078
13839132 238 8069442812935568330
14350558 41 18272933864439201411
15757776 16 18334015016548308910
17834072 14 18262500550989303713
20361792 2 18187940434200646225
20645477 70 18265330784820731919
20653085 51 10881981449173535352
20671657 53 18187080654878501647
230 275 9655305799765839003
23419403 2 17907814609691936345
251288 83 15482383270254874647
276578 36 10231758898331916054
449060 23 18269284481877273994
549884 4 13623529073703597767
58734985 102 18187932814818146653
6338986 31 18335136449520358683
9882013 296 12535338048154867287

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.52
1.95
1.25
4.85
0.39
0.06
-4.4
0.32
-0.04
0.32
-0.26
0.18
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
470.241

>  <PUBCHEM_SHAPE_VOLUME>
140.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
