220076
  -OEChem-12292200363D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.6422   -1.6927    0.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.3527   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -0.2214   -0.9311 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0219    1.1590    0.2939 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5272    1.2328   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.3106   -0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1165    1.4423    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    0.3045    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -0.6060   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -1.2980    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    0.3428   -0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.8446   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    1.7672    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300    1.9961   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905    1.3671   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    2.3970    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    1.5426    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -0.4620    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    0.6964    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715   -0.0285   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -0.3854   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -1.6593   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -1.7769    1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.8042    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -2.1242    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451    1.4282   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.0618   -1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    0.1321   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -2.0845   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  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
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
220076

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00035BAC00000001

> <PUBCHEM_MMFF94_ENERGY>
49.4005

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17551813420700906280
12423570 1 13644859199639386376
13024252 1 15503530069912069942
137420 1 8856959318768185129
14128692 85 18265061390990731222
15557651 10 14345793855205292511
16945 1 18335412439728925692
18185500 45 18335708204178011250
20653091 64 18341327911202379889
29004967 10 17386301916826787680
369184 2 18200318689177986758
5084963 1 18119259603453710206
528886 8 17312823766534604550
54276843 12 17975735798146708882
68250623 7 17844274954088637072

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.68
1.49
1.39
0.07
0.01
0.17
0.69
-0.68
-0.01
0.26
0.03
-0.22
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.339

> <PUBCHEM_SHAPE_VOLUME>
128.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$