173312
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.0738    0.9426   -0.2051 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.0761   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -1.7932   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -0.3904   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5668   -0.8254    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781    0.5220   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644   -1.7657    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    1.7961    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -1.1829    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5572    0.7344   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.8864    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    0.1237   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562   -1.2901   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -1.3298    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    0.0456    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.7813   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -0.0032    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -2.0099    1.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541   -2.6905    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199    1.6089    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    2.2808   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    2.5040    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    0.1600   -2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    1.7153   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    2.1717    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    1.2838    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    2.7967    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
173312

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
10 0.51
11 0.23
2 -0.43
3 -0.57
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 3 acceptor
1 8 hydrophobe
4 4 5 6 7 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>
0002A5000000007C

>  <PUBCHEM_MMFF94_ENERGY>
18.3643

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18409168813654809415
10857977 72 15503525667971479151
12932764 1 18129675199810259575
14390081 3 18412826906215474733
15276787 5 14201658833176321973
15775835 57 18341619166089083965
17834069 15 17822559569348676016
20653085 51 18059023787087304889
21028194 46 18338239382997830442
21524375 3 18408038515817617207
21947302 44 18409730659732953478
230 275 18113900442214833693
23211744 41 17985276406722881134
2748010 2 18187661197039430127
305870 269 18187640280342658595
449060 23 9439409033736018533
7364860 26 18270399365182414094
8050 44 18410565202260342141

>  <PUBCHEM_SHAPE_MULTIPOLES>
218.49
5.23
2.13
1.06
0.98
0.09
0.06
-3.15
-0.14
-0.19
0.56
-0.3
-0.21
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.714

>  <PUBCHEM_SHAPE_VOLUME>
142.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
