6428543
 OpenBabel05082101313D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -1.2736   -1.4718    0.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.4778   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954   -0.1638    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819    0.5135    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    0.8091    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -0.4394   -0.1580 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8258    0.1329    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    0.2655   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -0.5377   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026   -0.5862   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -0.6430   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   -0.9594    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    0.9528    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.3442   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    1.5972   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108    1.3048    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -0.8992   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8855   -0.6075    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    0.8889    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513   -0.8784   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -1.4175   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    0.1550   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -1.0571    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -1.2645    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -1.1547   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.0537   -0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  6  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 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428543

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 0.06
2 -0.57
23 0.4
6 0.34
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0062177F0000000A

>  <PUBCHEM_MMFF94_ENERGY>
3.4364

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17703788132767031384
12032990 46 18272654570904872583
12932764 1 16588294025592267404
14144814 61 18186795868413479592
14325111 11 18413103957228196912
14445660 50 7925632241041027647
14993402 34 17530960302359441103
18186145 218 18411131416124949992
190213 19 16588024610799262896
1986462 14 18341613693920642157
20201158 50 18272091586982278454
20279233 1 18271809047133207762
20645477 70 17703514311986616630
22485316 2 17060334132772573590
23402539 116 18340757213544655749
93112 12 18334860558338690956

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
7.83
1.13
0.81
3.06
0.08
-0.02
-0.64
-1.51
-0.46
0.07
0.27
-0.16
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
352.113

>  <PUBCHEM_SHAPE_VOLUME>
124.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
