440667
  -OEChem-06042102413D

 18 18  0     1  0  0  0  0  0999 V2000
    0.1500   -1.0901    0.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    0.1778   -1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -0.2865   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    2.3470    0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    0.5794   -0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678   -2.1593   -0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    0.2687    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6264    0.4553    0.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7558    1.1422    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -0.4886    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451    0.2344   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -1.1804    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947    0.4177    1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    1.4956    0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -1.5365    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924   -0.3177    1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    0.2984   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    0.6369   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440667

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.28
11 0.57
12 0.72
17 0.4
18 0.4
2 -0.68
3 -0.68
4 -0.57
5 -0.57
6 -0.57
7 0.34
8 0.28
9 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B95B00000001

> <PUBCHEM_MMFF94_ENERGY>
22.7558

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.612

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18334867146385986973
12423570 1 10703089781968676096
12897270 3 18335421309126457833
16945 1 18339648931108442385
20201158 50 18334579052996736859
20645477 70 18410569553510664535
23235685 24 18336825402533853136
23552423 10 18118129073720003970
2748010 2 18266737982940323156
29004967 10 18411418392970337928
5084963 1 17530678839988239121
528886 8 18340485668163198072

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.25
1.7
0.85
3.16
0.08
0.11
-0.83
0.7
-1.26
-0.11
0.22
0.03
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.883

> <PUBCHEM_SHAPE_VOLUME>
119.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
