520680
  -OEChem-12282219343D

 23 23  0     0  0  0  0  0  0999 V2000
    2.5017   -2.1353   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.1773    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    0.3651   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -1.0083    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024   -1.0067   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.5065   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    1.7440    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    0.0009   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    2.2513    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    1.3798    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -0.9069   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    0.6624    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -1.9187    1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532   -1.3092    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -0.4257    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -0.4228   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -1.3078   -1.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.9168   -1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -1.5810   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    2.4373    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    3.3250    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    1.7905    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -0.4458    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520680

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 0.42
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.06
3 -0.14
6 -0.15
7 -0.15
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0007F1E800000001

> <PUBCHEM_MMFF94_ENERGY>
25.6096

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17916594270501221689
14128692 85 18343864420198147164
16945 1 18266458904450121957
20201158 50 18261386797223684883
20645476 183 16815491352946898782
20645477 70 18265041608878170767
20711985 344 17971458616168181525
20871998 184 17983578502934335758
20871998 22 18341906142776333142
21040471 1 17329710336734383840
23552423 10 18335143098140457804
241688 4 18337389314591766424
2748010 2 18339072705590755988
29004967 10 18263084477684499961
6338986 31 18268124509984413838
81228 2 18048311150587485536

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.06
2.14
0.9
0.92
0.42
0
-2.22
0
-1.31
0
0.79
-0.24
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.865

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$