61009
  -OEChem-10091907273D

 16 16  0     0  0  0  0  0  0999 V2000
   -3.7059    1.6278   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    1.6287   -0.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -0.5441    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -0.5439    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947   -0.5420    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -0.5431    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -0.5393    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.5399    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971   -0.5452   -1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.5458   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    0.5431   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    0.5437   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.5401    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303   -0.5407    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -0.5505   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306   -0.5512   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61009

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.49
10 -0.15
11 0.79
12 0.79
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.49
3 -0.48
4 -0.48
5 0.18
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000EE5100000001

> <PUBCHEM_MMFF94_ENERGY>
28.8697

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14851605457912058511
11132069 177 16443060620915775307
11206711 2 15769783411742296217
12138202 97 17561080332465230807
13380536 243 16988556913914982732
13705890 14 10519981565254688764
14350558 41 9223227476909103560
14911166 2 15770055042511545542
14993402 34 16917071083251093096
16945 1 15769775753662996331
177051 138 8070026674879194256
18186145 218 18040433265711914862
19026448 4 18410582781244850115
19026448 5 18410566292865400770
201361 129 18116148879000561219
20645476 183 17703224130715584094
20653085 51 18341620329829620110
21293036 1 16200430290481556131
23402655 69 16056033508130280929
8030462 33 15769503044819940926

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
5.92
1.18
1.12
0
0.53
0
3.39
0.02
0
0.01
0
-0.28
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.727

> <PUBCHEM_SHAPE_VOLUME>
122.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$