6560
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.9594    0.0117    0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504   -0.0005    0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -0.6763   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    1.4500   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -0.7850   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371    0.0176    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -1.7134    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -0.6727   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    1.9218    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678    1.5073   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    2.0423    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -0.3250    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6455   -1.8143    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -0.8217   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -0.4505   -0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6560

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
15 0.4
3 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
3 2 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
000019A000000001

>  <PUBCHEM_MMFF94_ENERGY>
2.864

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151185237484610803
16714656 1 18342746246879519262
20096714 4 17760651364972269816
21015797 1 9799105453779510699
21040471 1 17905048045151997004
24536 1 17273412764469436186
29004967 10 18336553827477865403
5943 1 11715247229715935033

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.03
1.27
0.64
0.51
0.48
-0.01
-0.47
0.04
-0.37
-0.1
-0.03
0
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
163.658

>  <PUBCHEM_SHAPE_VOLUME>
67

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
