19707
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -0.3533    1.6428   -0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -0.3655    1.1949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    0.6983    0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -0.6078    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732    0.7809   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269   -0.7403   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529   -0.2713    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928   -1.1370   -1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.7940    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.5567    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -1.4685    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6546   -0.6329    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.1043   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155   -0.7905   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177   -1.6568   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4484   -1.7712   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -1.7742   -1.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.5121   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19707

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
18
28
29
16
27
4
13
23
25
3
26
7
2
12
17
24
8
19
14
5
6
9
15
10
11
22
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.06
5 0.51
7 0.51
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
13

>  <PUBCHEM_CONFORMER_ID>
00004CFB00000012

>  <PUBCHEM_MMFF94_ENERGY>
6.6254

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11034010140162140537
15310529 11 18043547031366068870
18185500 45 17627214998892391551
20096714 4 11314848160306015439
20711978 78 17755596180180781627
21040471 1 17539671522422467592
21922407 69 17130140046918401019
24536 1 17168697527650366426
29004967 10 18041562549905280840
5084963 1 10231759997901611720

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.79
1.35
1.16
0.77
0.2
0.07
1.12
-0.33
-0.07
0.33
-0.2
-0.23
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.809

>  <PUBCHEM_SHAPE_VOLUME>
96.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
