8052
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.9115   -0.2786   -0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    0.1930    0.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060   -0.1026    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    0.8790    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -1.4957    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946    0.3490   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    0.9970   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067   -0.5410   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -0.1557    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    1.8709    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    0.5539    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615   -2.2309    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -1.6242   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -1.7820    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559    0.3328   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.3123   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    1.3648   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.7559   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    1.3157   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -1.5511   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8052

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
5
8
3
6
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
20 0.06
7 0.28
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
3 3 5 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001F7400000007

>  <PUBCHEM_MMFF94_ENERGY>
13.6941

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17967812738958340244
15310529 11 17676481722709862726
16714656 1 18408603694879956390
20651381 17 8358258116187959620
21040471 1 18266448983386683778
23235685 24 18260546753313006610
23552333 60 18338516331274157826
23552423 10 18043528313539883746
24536 1 17752178648701415988
29004967 10 18113617884742938137
5084963 1 14189573061403477861

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.58
1.2
0.88
0.9
0.25
0.01
0.14
-0.05
-0.28
0.03
-0.05
-0.09
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
277.709

>  <PUBCHEM_SHAPE_VOLUME>
97.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
