62469
 OpenBabel05082101303D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -0.7510   -1.1396   -0.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -1.2784    0.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.8888    0.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5759    1.3014    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    1.4581   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7349    0.7908    0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -0.6297    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    2.9742   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054   -0.4471    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    1.5698   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -0.9189    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    1.0979   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -2.3580   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   -0.1465   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -3.1629   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    1.2670    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    2.3852    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064    0.8923    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.1922   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    1.0040   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348    3.4371   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    3.3179   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    3.3826   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -1.0443    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    2.5568   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014   -1.8822    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    1.7034   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.9585   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -2.1041   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   -0.5119   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -4.1127   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -2.6146   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -3.3757    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  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  7  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  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 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62469

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.28
14 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
3 0.06
30 0.15
4 0.14
6 -0.14
7 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
6 6 9 10 11 12 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000F4050000009D

>  <PUBCHEM_MMFF94_ENERGY>
46.5895

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18339059537168155366
13380535 220 17475802425104416335
14251711 518 18191577751872807274
14251745 187 16465289095602467086
14817 1 14000793717889471372
15001771 113 17334216126932004511
15490181 8 17978787909244843417
15775835 57 18261405437587653148
15852999 172 17834930015384558104
16945 1 18041553629247819937
20511035 2 17975666455852385466
20871998 184 18409731755213546493
21947302 44 17687454672756418813
23402539 116 17759799643446940772
23419403 2 13942070455781934737
23559900 14 17988639641959193034
241688 4 16251375792397932402
2748010 2 18126288532330152654
81228 2 18053647359626620699
90525 40 18409730629821208790

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
3.81
3.14
1.22
1.29
1.56
-0.05
-0.79
0.18
-0.95
1.39
-0.18
-0.1
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.402

>  <PUBCHEM_SHAPE_VOLUME>
171.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
