522514
  -OEChem-10261502503D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.0782    0.4152    0.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    0.4458    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -0.3548    0.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7822   -0.9625   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609   -1.7656   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -1.7415   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    1.0254    1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2602    1.3977   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -0.4760    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    0.3868   -0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    1.6296   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -0.9121   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -1.5297    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -2.3481    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -2.3050   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -1.2987   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -2.7667   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    2.0304    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    1.0824    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    0.4141    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    2.3677   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    1.0101   -1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    1.5678   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -1.0272    2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -1.0031    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109    0.4998    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -0.1259   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    2.1007   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    2.2053    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
522514

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 -0.29
11 -0.3
2 0.28
27 0.15
28 0.15
29 0.15
3 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
3 2 7 8 hydrophobe
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0007F91200000001

> <PUBCHEM_MMFF94_ENERGY>
32.4319

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13024176678103698999
12716758 59 17988372567179156926
13024252 1 15649295826667615028
137420 1 10844351041569803467
13839132 238 17561073726852709760
14120999 15 17613427161876983973
14817 1 14152869185503703071
15775835 57 18261964041044811532
16945 1 18188770526772215815
18185500 45 17974278021748162094
19837323 101 18055661617667897412
20082192 1 18263924345617147689
20511035 2 17986389988574172743
20653085 51 18122375572637252788
21040471 1 18131351869211811315
21922407 69 17530957020772454779
21930827 45 17704079533144163818
23235685 24 18200881655894623832
23552423 10 18411700958805931830
241688 4 16898218534595109915
2748010 2 17473540252950018687
353137 74 17904196275838293116
369184 2 16950836020014111753
430814 3 18271264736673206345
5084963 1 18339353080855300739
528886 8 18199488592026717196

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.99
1.87
1.29
0.13
0.27
-0.22
-1.01
-0.46
-0.03
0.53
0.09
-0.11
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.867

> <PUBCHEM_SHAPE_VOLUME>
133.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
