6724
  -OEChem-04262414443D

 20 22  0     0  0  0  0  0  0999 V2000
   -2.8308   -1.4554   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    1.4550    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262    0.0000   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -1.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264    1.1579   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417   -0.7657    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8417    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -1.2661    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    1.2664   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -2.4479    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676    2.4482   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -3.3148    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    3.3147    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271   -1.3428    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    1.3433   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -3.4117    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    3.4121   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6724

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
4 0.09
5 0.09
7 0.48
8 0.48
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
5 3 4 5 7 8 rings
6 3 4 6 9 11 13 rings
6 3 5 6 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00001A4400000001

> <PUBCHEM_MMFF94_ENERGY>
48.3091

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.59

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266740168994202821
12382932 28 18267575828075555530
12423570 1 12535087341659376426
12524768 44 18054226531645015231
13140716 1 18410855417220693816
13380535 76 17907293608899898326
16945 1 18122343471639959182
17990270 104 18409728447856698002
193761 8 18410575089142662533
20588541 1 18123190099851442726
21501502 16 18410293614297820677
22802520 49 16257570462442142550
2334 1 18410856594036457700
23419403 2 13928016506481527995
23552423 10 18408888433878863623
23559900 14 18270416009447218292
241688 4 18266459793692741554
2748010 2 18410573989509722084
2897 32 18266178511852441396
528886 8 18339356353678207794
66348 1 18267304222907180516
7364860 26 18413670214232433664

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.39
3.11
0.6
1.38
0
0
0
0
-0.96
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.327

> <PUBCHEM_SHAPE_VOLUME>
144.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$