73955
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.9611    0.7638   -0.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -0.1802    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    0.4538   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    1.1135    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.1570   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    1.4305    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947   -0.8399   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -0.2844   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4831   -0.5193    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.7808    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022    2.4400    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -1.6296   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771    1.8837    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -2.1661   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -1.0766   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    0.1654   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056   -1.5673    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9289    0.0899    1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -0.3480   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -1.4253    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    0.0555    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012   -1.3673    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73955

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.14
3 0.08
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000120E300000005

>  <PUBCHEM_MMFF94_ENERGY>
32.2062

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409168831045623409
10857977 72 18130785659357002897
11769659 78 17676201407464311387
12932764 1 18040999548486098388
14325111 11 18412831269664961597
15310529 11 17458624531589593932
16945 1 18201720656439206205
20645464 45 17203316806781732138
21040471 1 18127984004866235948
23402655 69 18127681640377029317
23552423 10 18046909560834722581
2748010 2 17983308036159174047
29004967 10 16298107596642723268
369184 2 18409725162222358800
5084963 1 17917159311871399646

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.7
1.32
0.84
0.3
0.22
0.13
-1.13
0.93
-0.23
0.01
0.39
-0.11
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.161

>  <PUBCHEM_SHAPE_VOLUME>
117.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
