528698
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
    0.5962   -2.2231    0.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.2953    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    1.3339   -0.4587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5817   -0.1495   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.4622   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984   -0.8771   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9485   -0.6864   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.0514    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031    2.1448    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -0.7610    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    1.6976   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    2.1072    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141    1.8131   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -0.0556   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -1.6833   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    2.1603    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    1.7478    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634    3.1866    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.2311    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.2208    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -1.3666    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -2.6131   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  6  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528698

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
2 -0.57
22 0.45
3 0.14
4 -0.28
5 0.06
6 0.09
7 0.14
8 0.49

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 10 hydrophobe
1 2 acceptor
5 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
26

>  <PUBCHEM_CONFORMER_ID>
0008113A00000003

>  <PUBCHEM_MMFF94_ENERGY>
8.8588

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10923472753108954268
16945 1 18341892991327730686
18185500 45 18342453798387922359
193761 8 18050566235845124958
21040471 1 17832987521940994653
23552423 10 18117563929249407942
241688 4 18047189639978541634
2748010 2 18337379513450081588
29004967 10 18334012821746200107
5084963 1 18131069350637006570

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.04
2.07
0.77
0.43
0.42
0.01
-0.75
-0.53
0.06
-0.21
0.22
0.06
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.743

>  <PUBCHEM_SHAPE_VOLUME>
116.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
