61453
 OpenBabel05082101303D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -1.7419    0.5571    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6914   -1.4905   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    0.4211   -1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    0.9634    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864    0.5658   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.7989    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -0.0809   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -0.6736    0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -0.8435    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.9520    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861   -2.1698    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614   -0.6429   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    0.9361   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766    0.4301    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933    2.0295    0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3314    0.0802   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323    1.6247   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.3556   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498    1.2375    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    0.0556   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -1.1268   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.2357    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -0.4458    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -0.3237   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -1.9037    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    2.5404    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    2.2970    1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435    2.1383    0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -1.9905    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -1.8580    1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -3.2421    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  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  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61453

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
11 0.28
2 -0.56
7 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000F00D00000078

>  <PUBCHEM_MMFF94_ENERGY>
21.3824

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.33

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 10953751018404461880
12932764 1 17676199135800976000
13024252 1 14346077477897896101
14390081 3 10952056679691947462
14577589 140 17896039853759784668
15076042 46 18271810158843785861
17841504 4 18200307852812228712
18186145 218 12685098051692140670
20281407 28 18040709243552382238
20281475 54 18334294228657685178
20711983 138 18340477949932848275
20711985 344 16009569301358598404
23402539 116 18130777920443594797
23500284 5 18262807405139088075
3248919 1 18343575231760937804
528716 315 14129349442480540012

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.69
1.9
1.17
6.49
0.61
0.27
2.23
-1.44
-1.65
-0.57
-0.54
-0.32
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
383.983

>  <PUBCHEM_SHAPE_VOLUME>
138

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
