5810
  -OEChem-06042102313D

 18 18  0     1  0  0  0  0  0999 V2000
   -2.8250   -0.4391    0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.1743   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    1.0641   -0.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    1.0741    0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -1.1562   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -0.2314    0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6862   -0.2697   -0.6076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1616    1.1441   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -0.0115    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216   -1.5812   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -1.9800    0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -0.6045    1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9817   -0.5009   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5620    1.4323   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545    1.8834   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    1.8507    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    0.1602   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -1.0514   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  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
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5810

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
4
1
5
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
16 0.36
17 0.4
18 0.5
2 -0.65
3 -0.57
4 -0.9
6 0.33
7 0.28
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 9 anion
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
000016B200000002

> <PUBCHEM_MMFF94_ENERGY>
12.7265

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18260827115740194038
15310529 11 18407758140310154574
16714656 1 18411698811569722919
20653085 51 17676774162727738756
21040471 1 18340195371160085491
23552423 10 18335700498990935766
24536 1 18337092502223180612
29004967 10 16558739114045462730
369184 2 10303810969115747903
5084963 1 18261111829196118184

> <PUBCHEM_SHAPE_MULTIPOLES>
162.63
3.16
1.28
0.78
0.11
0.08
0.04
-0.41
-0.29
0.14
-0.06
-0.08
0.07
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
326.453

> <PUBCHEM_SHAPE_VOLUME>
96.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
