2734646
  -OEChem-10271509073D

 21 22  0     0  0  0  0  0  0999 V2000
   -0.8210    1.4372    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -0.5788    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -0.7796    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835    0.7999    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    0.4723    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -1.4087    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    1.4210    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    0.9455   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.8130   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    0.5768   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -2.4905   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386   -1.9717    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759   -2.4743   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.8053    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346    2.4995    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304    2.0123   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629    0.4037   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261    0.7902    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876   -1.4434   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    1.0106   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2734646

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 -0.15
11 -0.15
12 0.15
16 0.15
20 0.15
21 0.15
3 -0.18
4 0.14
5 -0.04
6 -0.15
7 0.18
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 1 2 3 4 5 rings
6 2 4 6 8 10 11 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>
0029BA3600000001

> <PUBCHEM_MMFF94_ENERGY>
16.1148

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.325

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265335199287100007
12423570 1 12461642194053988850
12524768 44 18340210678418455142
12897270 3 18339078301864304526
12932764 1 17458617904602723038
13380535 21 18339094755709883615
13380535 76 18412258415643686183
14325111 11 18410855430438190433
16945 1 18338517443501907972
193761 8 18194682802737436005
19973954 147 18338518641803051820
20871998 184 18201442535943178407
21040471 1 18410575058919785312
21501502 16 18337670913921788926
2334 1 18266741474680078562
23402655 69 18341600479018701989
23552423 10 18261111932354506582
23559900 14 18342464721418184214
2748010 2 18339361988617212878
369184 2 18260545619304497010
5084963 1 18056767739350575322
528886 8 18411414012219688472
53812653 166 18343577473612690048

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.13
1.86
0.61
0.34
0.46
0
-0.41
0
0.46
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.95

> <PUBCHEM_SHAPE_VOLUME>
124

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
