8063
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.5764    0.2840    0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -1.0886    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -0.0285    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4652   -0.4516   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    0.8514   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649    0.4333    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2198   -1.6927    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -1.7648   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    0.5858    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680   -0.5426    1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -1.2488   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    0.1309   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    1.4664    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641    1.5384   -0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    0.2528   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    1.3016    0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8063

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
16 0.06
4 0.06
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001F7F00000015

>  <PUBCHEM_MMFF94_ENERGY>
1.0665

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18343860026314766902
14390081 3 18060415815773407641
16714656 1 17775569762065619525
20096714 4 18342452660116009296
20651381 22 17677054671363031867
21040471 1 18130781269921603202
24536 1 18190164720369365753
29004967 10 10447920685408640894
5460574 1 9151173160062850801

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.12
1.01
0.81
0.83
0.13
-0.03
-1.02
0.22
-0.28
-0.05
-0.13
0.02
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
204.092

>  <PUBCHEM_SHAPE_VOLUME>
77.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
