323
  -OEChem-09032119553D

 17 18  0     0  0  0  0  0  0999 V2000
   -1.0575    1.1268    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    0.7644   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -0.7862   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    0.5916    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -1.2780   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110   -1.6630    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    1.4878    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -0.3906   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -1.1484    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    0.3070   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -2.3478   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -2.7366    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    2.5596    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -0.7758   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -1.7966    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
323

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.14
11 0.71
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
3 0.03
4 0.08
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000014300000001

> <PUBCHEM_MMFF94_ENERGY>
34.5205

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18340210699946065110
12897270 3 18411419539800426348
13380535 21 18337407022599262318
13380535 76 18411133649465823814
14325111 11 18410575110543827873
15775835 57 18408328795355900444
16945 1 18410855434495579526
17844478 74 17968106321616780137
19973954 147 18337675346380707938
20201158 50 18413107234341075766
21040471 1 18338517559555637282
21501502 16 18338232781633187414
23235685 24 18411975853918722377
23402655 69 18341883070692041413
23463225 33 18335416829655078626
23552423 10 18189334730982694670
23559900 14 18342466950537839916
241688 4 17260475768854726274
2748010 2 18338517572255961958
369184 2 18411417349251145235
5084963 1 18272650151388851866
528886 8 18411132545732750578
53812653 166 18342733052951086632
63268167 104 18411703166429177904

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.2
1.69
0.6
0.76
0.17
0
-0.7
0
-0.05
0
-0.04
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.748

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$