5281188
 OpenBabel05082101313D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.2356   -1.4927   -0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836   -1.9306    1.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -0.0202    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094   -1.3995   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    0.0211    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    1.1257   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414   -0.1169   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754   -1.2790    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    0.1740   -1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    0.5988    0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    2.5274   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    1.7920    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2278   -1.5873   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -2.1890    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304   -0.2167    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458   -0.7241    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    0.9773    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    1.0437   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.7636   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180    0.7156   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8982   -0.7581   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    0.3020    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    2.8925   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    3.1741   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    2.6427    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    1.5507    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922    2.1560   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    2.6139    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  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  6  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5281188

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 -0.29
11 0.14
12 0.14
18 0.15
2 -0.57
22 0.15
3 -0.28
4 0.42
5 0.14
6 -0.29
7 -0.12
8 0.71
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005095A400000069

>  <PUBCHEM_MMFF94_ENERGY>
28.9729

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
12696612 119 18336832995893523141
13618510 140 18340497672565784825
14648413 74 18338817679138393230
15775835 57 17632013052961520257
16945 1 18335976489236244398
19837323 101 18056214693423108820
19973954 147 18339931505596871566
20511035 2 18202567267618792870
20653085 51 17917720079918189551
21130352 189 18123478167734730686
230 275 18272934881919163289
23235685 24 18411142402761906996
23419403 2 14883593751741613894
241688 4 17691980258321286488
5084963 1 18263906843520122823
66348 1 18123470741589115420

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.88
2.27
1.34
0.83
0.66
0.07
1.98
-0.69
-0.44
-0.08
0.2
-0.09
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
447.71

>  <PUBCHEM_SHAPE_VOLUME>
145.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
