6547
  -OEChem-04192408363D

 24 23  0     0  0  0  0  0  0999 V2000
   -0.5214    0.3402   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -0.3376   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    1.1199   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -1.1209   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136   -0.5134    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    0.5130    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -1.3737    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -1.3740   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7020    1.3732    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    1.3737   -1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    0.4006    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -0.4012    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -2.0856    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -0.7572    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -1.9556    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -2.0858   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -0.7577   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -1.9560   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    2.0859    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    0.7568    2.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    1.9544    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    2.0864   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    0.7577   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.9550   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 11  3  0  0  0  0
  4 12  3  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  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 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 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
M  END
> <PUBCHEM_COMPOUND_CID>
6547

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
6
7
10
2
3
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.25
11 0.36
12 0.36
2 -0.25
3 -0.56
4 -0.56
5 0.45
6 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <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>
0000199300000001

> <PUBCHEM_MMFF94_ENERGY>
19.4634

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411982425466598888
10219947 1 15913327988102094468
11062470 55 15841546353733085529
124424 183 18272932695939000192
12932764 1 17987246714079150080
14577589 140 18342176652464199415
14648413 74 17968950810771136852
15775835 57 18202283649221020100
15852999 172 16200432455213626383
18511873 20 18410856525280051211
19973954 147 17969790863297870021
20653085 51 18272932743568690985
207724 885 17895197675134432788
21028194 46 18412547591902758497
21524375 3 18340208467280489337
23402539 116 17203035288955867573
23552423 10 18114180899252841546
3248919 1 17969493995068498252
369184 2 17917147324781310771
74978 22 18338797917629841439
8030462 33 18267021854413761775
9939556 21 18410855507372802365

> <PUBCHEM_SHAPE_MULTIPOLES>
227.03
5.66
1.53
1.16
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.292

> <PUBCHEM_SHAPE_VOLUME>
136.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$