1983
  -OEChem-04242410433D

 20 20  0     0  0  0  0  0  0999 V2000
    3.8509    0.4516    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999    1.4041   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -0.7171    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -0.4231   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205    0.9047    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298   -1.4570   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    1.1986    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -1.1629   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    0.1648   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    0.1782    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.5420    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    1.7577    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -2.4963   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -1.7086    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    2.2370    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -1.9726   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -1.1463   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    0.1844    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -1.1886    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    1.4176    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1983

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.57
11 0.06
12 0.15
13 0.15
14 0.37
15 0.15
16 0.15
2 -0.57
20 0.45
3 -0.55
4 0.12
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 3 donor
6 4 5 6 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>
4

> <PUBCHEM_CONFORMER_ID>
000007BF00000001

> <PUBCHEM_MMFF94_ENERGY>
29.3225

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113338621837817764
11062470 55 18411419518204251026
12032990 46 18411707547554542334
12932764 1 17203596078260793835
13380535 76 18408886260652285810
14144814 61 18411136913877994947
14325111 11 18410856538196653569
15775835 57 18272936041829235069
16945 1 18410575114838704230
17844478 74 18113625564592914661
20201158 50 18335140894964588331
20645477 70 18339636729639669727
20871998 22 17982735177796030006
21040471 1 18338799051918016902
23235685 24 18409442613778059272
23402539 116 18337099151254697655
23402655 69 18341040836126580581
2748010 2 18194397788770795348
3248919 1 16877955914211802171
528886 8 18411414033747415386
53812653 166 18343296011552328384

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
5.89
1.4
0.59
2.62
0.02
0
-0.3
0
-0.18
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.756

> <PUBCHEM_SHAPE_VOLUME>
120.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$