520440
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -3.7942    0.8051    0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.2583    0.4731 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5706   -1.4392    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    0.9971   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   -0.5870    0.2252 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0407   -1.1301    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    0.2570   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    1.2048   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446   -0.9286   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7065    0.5607    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426    0.5184   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -0.0510    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056   -1.6669   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -2.3440    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679    1.8820    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435    0.9794   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -1.4404    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -1.8771   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -1.2407    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    2.1874   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -1.2347   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -1.7751   -1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -0.0836   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    1.1333    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3682    0.3493    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.5474   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -0.1513   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  1  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
520440

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.45
11 0.14
20 0.15
24 0.06
4 0.14
5 0.06
6 0.14
7 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0007F0F800000003

>  <PUBCHEM_MMFF94_ENERGY>
13.7776

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18259988162783084776
10857977 72 15357705184373584759
10980938 120 18337112263341329339
11062470 55 18202847655810366144
11401426 45 18341608231286620416
11471102 20 18261107443950100021
12138202 97 15985382296115566597
12932764 1 17775003530772989011
14325111 11 18410014376856711472
14993402 34 18131627872721901349
15775835 57 18343022194080326009
16945 1 18040708190995244398
17844478 74 17167865236055632237
19026448 4 16558751256413575270
20201158 50 18040716961060071570
20645464 45 17095242527469220603
23235685 24 18260546744765309096
23402539 116 16988841657952915697
23402655 69 18338787924011408645
2748010 2 17829897881888307812
5084963 1 17314787614524057895
528886 8 18408601474239485122
63268167 104 18410012108971580553

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.62
1.37
0.85
0.11
0.17
0.14
-1.39
-0.15
0.13
0.06
-0.36
0.11
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.663

>  <PUBCHEM_SHAPE_VOLUME>
130.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
