521064
 OpenBabel05082101313D

 24 23  0  0  1  0  0  0  0  0999 V2000
   -0.1218    1.5431   -0.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018    0.3866   -0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -1.4025    0.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    0.2293    0.5215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6805   -0.7917   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    0.8417    0.2794 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3769    1.3101    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536   -1.4138   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090   -0.2061    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.4968   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2653   -0.2917    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    1.5486    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.6159   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -0.3174   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    2.1153    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165    0.9105    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    1.7543   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -1.8297    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -0.6912   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -2.2290   -1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    0.9009   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910   -0.9977    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -1.2294   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    0.0997   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  1  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521064

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
46
24
26
52
6
22
23
50
33
20
28
13
51
32
35
42
11
29
48
39
45
36
30
49
12
37
7
27
43
31
10
4
3
17
47
34
40
18
41
8
21
25
38
44
14
19
1
9
16
15
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.28
2 -0.43
21 0.4
3 -0.57
6 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 3 acceptor
1 7 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0007F36800000018

>  <PUBCHEM_MMFF94_ENERGY>
15.2105

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18341893013293125577
161256 15 18408880711791526344
20201158 50 18342460296684360918
20645477 70 18273491265384872367
20711978 1 18343303635045432000
20711978 78 17917982859229399396
20711985 344 17897160221770043908
20871998 22 17845100562814615806
21293036 1 17822016414651738567
23552423 10 18333454256843676682
2748010 2 18336835310981434322
29004967 10 18339081591724948288
5084963 1 18337393746807793193

>  <PUBCHEM_SHAPE_MULTIPOLES>
188.19
4.76
1.53
0.8
2.08
0.02
0.07
-1.45
0.16
-0.93
0.09
-0.12
0.11
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
349.683

>  <PUBCHEM_SHAPE_VOLUME>
119

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
