5362695
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.1299   -1.1912    1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    1.2459    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    2.1708    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670    0.3827   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    1.3732   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -0.5630   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3191    0.4550    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748   -0.3714    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -0.4813   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -1.4821    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -1.5386   -1.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    1.8734    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570    0.7138    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    2.7865    0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    2.8612   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    1.0167   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.2391   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    2.1033   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    0.8384   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -0.0160   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -1.1919   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    0.4735    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -1.0004    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -0.7446    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    0.4786   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479   -2.4407    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -1.2926   -1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -1.6215   -1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8828   -2.5210   -0.6960 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 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  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 11  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
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362695

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
86
91
15
111
89
95
36
77
46
112
6
83
65
114
4
57
99
38
58
106
33
12
31
90
1
92
113
50
116
104
9
28
94
97
117
3
87
59
39
47
108
13
54
52
35
81
115
7
61
37
93
22
100
85
16
102
78
41
105
103
24
27
55
14
96
71
64
29
80
60
17
110
69
42
19
43
20
66
98
18
53
10
45
5
8
88
48
49
74
26
72
25
107
62
101
11
75
30
109
79
82
32
84
51
68
73
34
44
56
67
76
70
23
63
21
40

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
22 0.15
23 0.15
26 0.06
5 0.14
6 0.06
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0051D4070000005B

>  <PUBCHEM_MMFF94_ENERGY>
11.6335

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18113894966321643295
15276787 5 16343438218924789195
17834069 15 10303815363357980012
19766037 51 18261124005391725951
20201158 50 18262223504261213659
20281407 28 18060416902510695396
20645477 70 18049427438779493623
20711978 78 18123745628344197085
20711983 138 18412258407027078979
20711985 344 18265324006681856757
20767249 145 12391522953306407262
20871999 31 18262232210038759717
21028194 46 9295291680875404124
305870 269 10735884958488262092
449060 23 18411417302085548266
528716 315 18187373103586265910
81228 2 18196920085446259600

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.51
1.99
1.21
1.67
0.47
0.04
-3.33
-0.62
-0.34
-0.11
-0.04
-0.35
0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.124

>  <PUBCHEM_SHAPE_VOLUME>
138.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
