6997333
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
    0.9477   -1.7912    1.1525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -1.2880   -1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    0.5031    0.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2792    0.9839    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.6716   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247    1.5298   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    1.6871    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    1.9030   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0456   -1.9231   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785    0.6941    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -1.6271   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211    0.1587    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.8323    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.2745    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -0.3444   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -0.9528   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799    0.8586   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797    2.4484   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    2.5291    0.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3212    2.0350   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408    1.3929   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    2.6763    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    2.3318   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -2.7276   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860   -2.2952    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203   -0.0438   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944    1.0444    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.2650    1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265   -1.7426    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  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  9  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  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  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
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6997333

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
118
21
110
25
78
72
107
106
112
16
56
102
26
80
94
43
99
108
19
5
22
24
104
77
117
96
51
13
23
6
92
115
103
28
90
62
64
3
63
89
61
116
98
70
15
101
83
67
85
105
14
9
68
93
79
12
97
73
32
113
31
114
44
30
58
50
95
55
74
27
2
86
84
20
88
10
91
66
82
47
33
69
7
59
11
42
4
53
71
36
49
111
8
35
57
87
37
75
76
52
109
60
29
81
38
54
17
39
41
65
40
45
34
46
48
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.66
2 -0.57
29 0.5
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 1 2 11 anion
3 3 5 9 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
006AC55500000076

>  <PUBCHEM_MMFF94_ENERGY>
24.4397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.685

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17691985768632594717
12423570 1 10001882043855238777
14817 1 12271838273617881146
15775835 57 18336550507510499284
16945 1 18197219363056312318
18185500 45 17834966273699008711
22082395 3 17616251824328356395
241688 4 16612239936961673043
2748010 2 18339653230544746487
2897 32 18047747384595240708
5084963 1 18046899656655877684
528862 383 18336828581004779113
66348 1 17979082578308092940

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.17
2.57
0.9
0.86
0.44
-0.05
-1.43
0.07
-0.37
-0.01
0.08
0.18
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
398.662

>  <PUBCHEM_SHAPE_VOLUME>
134.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
