5283357
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
    5.7744    0.9566    0.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -0.1354   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    0.4440   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.9008    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140   -0.5401   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6199    0.3845   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.0547   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043   -0.8462    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -0.4013    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180    0.1976    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -0.8114   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -0.2038    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1999   -1.0180    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -0.4670   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.7656    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    1.3445   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    1.2227    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758    1.7917   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.8788   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -1.4318    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333    0.1554   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3079    1.1853    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585    0.8973   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9717   -1.0872    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590   -1.7218    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6331   -0.6757    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454   -1.2425    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.5590    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1850    1.0768   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699   -1.6828    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -1.1589   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4102   -0.8739   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  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  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283357

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.06
12 0.45
23 0.15
27 0.15
32 0.06
5 0.14
7 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00509E1D00000005

>  <PUBCHEM_MMFF94_ENERGY>
-0.3017

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.378

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 17203891868215828548
10354089 29 18412262844150399328
11287383 113 18334015007900293616
11858739 19 7925920287650315888
12091667 2 18202561770445425125
12714333 28 11887952146633351830
12815109 37 13045945702684568313
12916748 109 18060424594860471360
13533116 47 14056990608433029296
13964095 4 10303820877879716939
14123238 8 15864072061489202111
1420 363 18334018289345147403
14251718 22 17894631456842612163
14251732 16 18334577987776048265
14251752 14 9871478590659415939
15048467 5 18131347536296775808
15242439 84 11095879375920390654
15501527 16 17775283880637066631
17834072 33 17531253884706586375
17834072 8 12247680482953594284
17834076 25 18410573980856490342
187816 3 12895352200693260799
20281389 69 16702301230661009955
20621476 8 9367078765541899115
20645477 56 17418371389907187805
20645477 70 17131558224383455446
20767249 13 13912324581472489487
20767249 213 18131349713333322997
220451 1 16271926012629293382
22896161 15 18260551168639743659
23218964 4 10664103345883823877
23402539 116 10303808770350974841
23402655 69 10663825157089844637
42788 4 18413388722228873652
449060 50 18410290298688706454

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
16.21
0.93
0.75
0.27
0
0
-0.25
-3.07
-0.21
-0.07
-0.22
0.05
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.857

>  <PUBCHEM_SHAPE_VOLUME>
153.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
