544628
 OpenBabel05082101313D

 21 21  0  0  1  0  0  0  0  0999 V2000
    0.5990   -0.7599   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377    0.0458   -0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.2646    0.1131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7628   -1.0086   -0.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6197    1.0036    1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    1.2764    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    1.1554   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -2.0968    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    0.1194   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -0.0054    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.4221   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    0.4071    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    1.9475    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    1.5664    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    2.1171   -0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    1.4186   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193    0.6419   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014    2.0837   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -3.0082    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189   -1.8069    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7398   -2.3395    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  1  0  0  0
  4  8  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
544628

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
4 0.28
6 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 1 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00084F7400000007

>  <PUBCHEM_MMFF94_ENERGY>
15.8914

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8784634255921434721
13024252 1 15140968391096023168
137420 1 13650463019806645319
16945 1 18411130368179011157
18185500 45 16899901887055503379
21040471 1 18335692815188694861
23235685 24 18272658908822062536
29004967 10 17489873764510762318
5084963 1 18410008844870307989

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.35
1.77
1.06
1.18
0.75
-0.07
-0.44
0.55
-0.62
-0.32
-0.26
-0.18
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
340.565

>  <PUBCHEM_SHAPE_VOLUME>
103.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
