5283336
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    5.3485    0.0247    0.3142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630   -0.8587   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.0487    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -0.2463    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -0.5514   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    1.1158   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    0.2303   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -0.2578   -0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.6026   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -0.1080    0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702   -1.8363    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3440   -1.0329   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    1.0348   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482    0.2023    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777   -0.1537    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2579   -0.9204    0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.6595   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -1.5642   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    1.8830    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325    1.0851   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7222    1.4378    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590    1.3127   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -1.3352   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    1.5297    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.8450   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -0.6978    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5283336

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
10 0.45
22 0.15
23 0.15
26 0.06
5 0.14
7 -0.29
8 -0.29
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00509E0800000077

>  <PUBCHEM_MMFF94_ENERGY>
5.4731

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17775851215767843359
11287383 113 8358247142889403414
11401426 45 17561080311005860693
114248 4 9439401332869939910
12714333 28 14692571005270008243
14123238 8 10447928373389479688
14251718 22 10303806588233346616
14252887 29 16515400742708916218
14455015 7 14490470855099988808
15501527 24 10519981586908996938
17834072 33 10519693505971865826
17834076 25 16702304546803023451
18342897 14 18341893000160440224
20645477 70 11527685063350273092
20767249 213 17989486329629915737
20828058 44 18113620113962995987
21119208 17 10735878369749538274
21293036 1 10735880573157418902
22485316 2 18412543210477122806
23402539 116 18060412521538591045
23402655 69 12247409960032738355
42 15 17748826310746933622
42788 4 18412262843865413280

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
11.56
0.9
0.75
3.38
0.08
0.01
1.54
2.5
-0.76
-0.03
0.02
-0.02
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
359.067

>  <PUBCHEM_SHAPE_VOLUME>
128.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
