8500
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.8007    0.0023   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    0.0000   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -0.0003    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -1.2081   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    1.2079   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -1.2082    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    1.2077    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    0.0000   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    0.0005    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -0.0018    1.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -2.1551   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    2.1550   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379   -2.1559    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    2.1553    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775    0.8743    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -0.8864    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    0.0142   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -0.0044    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -0.8988    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    0.8962    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8500

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.06
11 0.15
12 0.15
13 0.15
14 0.15
2 0.09
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.42
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000213400000002

>  <PUBCHEM_MMFF94_ENERGY>
29.6242

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410293609976486124
10857977 72 17531251694399787865
12032990 46 18336273362077016402
124424 183 17531794792840287162
14325111 11 18410574015364012716
14993402 34 18202557393277684270
16945 1 18410856559887702926
17844478 74 17895203202999974789
19026448 4 16298385764663284492
19026448 5 16343984706595449966
193761 8 17618221707047424054
20201158 50 18187081737115386179
21040471 1 18266739280178669628
23235685 24 18411418423246053424
23402655 69 18194662806055801173
23552423 10 18046349634839107246
2748010 2 18122345950131429668
29004967 10 18260834777951339513
5084963 1 18200867469723088173
528886 8 18412822486440906683
63268167 104 18341890779467039491

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.76
1.21
0.86
0.15
0
-0.04
0
-0.39
0.4
0.01
-0.69
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
412.024

>  <PUBCHEM_SHAPE_VOLUME>
115.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
