527821
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.2389   -1.5522    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8991    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    1.8163    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -0.3439   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    1.4117    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -1.5470   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439    0.6915   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    2.2194    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    1.1725   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.4570    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617   -1.4570   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -2.5477   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873    1.3071    0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867    1.3076   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095    0.1759   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527821

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.06
11 0.15
12 0.15
2 -0.62
3 -0.62
4 0.4
5 0.17
6 0.42
7 0.16
8 0.16
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 2 3 4 5 7 8 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>
00080DCD00000002

>  <PUBCHEM_MMFF94_ENERGY>
24.8613

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340475772474139128
12897270 3 18410856572857059412
12932764 1 17677052317863280940
14128692 85 18268153239152161733
14325111 11 18410856533938668000
16945 1 18338517559344738148
193761 8 14591802533963170532
19973954 147 18339644438852329356
20201158 50 18262233451310616611
20871998 184 18202003230980532719
20871998 22 18269570466817695351
21040471 1 17978509737039818085
23552423 10 18260552182199342894
2748010 2 18411418380032662470
29004967 10 18337675320637343074
369184 2 18337670819443031968

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
4.1
1.75
0.59
1.06
0.17
0
-1.11
0
-0.43
0
-0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.528

>  <PUBCHEM_SHAPE_VOLUME>
110.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
