518472
  -OEChem-10261502583D

 31 32  0     1  0  0  0  0  0999 V2000
   -1.8867    0.8228    0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.7600   -0.5316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    0.8017   -0.1440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5542   -0.3698   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -1.2701    0.6240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8209    0.1378   -0.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6940    1.0109    1.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.2820    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -0.4239    1.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    2.0842   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.0785   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -0.9341   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    0.2609    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -2.2708    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276    0.1081   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1784    1.4986    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.6263    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -2.0316   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -1.5305    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -0.5314    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -0.6994    2.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.5106   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    1.9115   -2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    2.8376   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -1.0025   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    0.3548    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    0.6217   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -1.8475   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -0.2107   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -1.1939   -2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    0.8851    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
518472

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
5
3
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
2 -0.57
31 0.06
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0007E94800000001

> <PUBCHEM_MMFF94_ENERGY>
59.6608

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 14635730750807649946
12423570 1 12233430898019859090
12725867 57 18265317448250614245
12932764 1 17458620134307895767
13024252 1 16528144035188196798
14128692 85 18059871527384101333
14993402 34 18260827102834310006
15557651 10 18057860525201958072
15775835 57 17603304873227237743
16945 1 18188510019841577550
21524375 3 17685772823630206421
23402539 116 18410568453645095838
2748010 2 17754190973960261541
4369600 1 18261397723673109884
5084963 1 18343582958259332073
528886 8 18335139808353569626
5337951 7 17346594218136014162
68250623 7 17901389218695074162

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.68
1.53
1.48
3.11
0.55
-0.06
-0.23
0.79
-0.28
-0.03
-0.68
-0.23
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.166

> <PUBCHEM_SHAPE_VOLUME>
149.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$