1000
  -OEChem-05092423143D

 21 21  0     1  0  0  0  0  0999 V2000
    1.7669    1.2709    0.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6056   -0.4922   -0.4719 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -0.0471    0.4853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1104   -0.0436    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -0.4909   -0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.1066   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -1.1903    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    1.1101   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2387   -1.1870    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -0.0367   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -0.7038    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    0.1880   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655   -1.4961   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    2.0095   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -2.0934    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    2.0046   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -2.0801    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -0.0344   -0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.2104    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203    0.4585   -0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -0.7931   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1000

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.99
20 0.36
21 0.36
3 0.42
4 -0.14
5 0.27
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000003E800000001

> <PUBCHEM_MMFF94_ENERGY>
20.2612

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18334573542543068595
12897270 3 18407476660911934463
12932741 1 18341604936461239345
12932764 1 18334570243976504339
13024252 1 16660371380790477067
15219456 202 18271522104262248280
15775835 57 17968659298313281213
16945 1 18114172051910095785
19973954 147 18340484559951216609
20201158 50 18201441346152685398
20645464 45 18269257092833651184
20871998 22 17830182655353020507
21040471 1 18115857517262387857
23235685 24 18113616746882449405
23552423 10 18041560346565932691
23559900 14 18339920395524227298
2748010 2 18117833533036414231
29004967 10 17418094312591905122
369184 2 11527946729494111455
5084963 1 18408606963265743921
8030462 33 17894900832880827211

> <PUBCHEM_SHAPE_MULTIPOLES>
194.94
4.54
1.33
0.83
2.37
0.06
0.01
-0.46
-0.89
-0.53
0.09
0.28
0.05
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.483

> <PUBCHEM_SHAPE_VOLUME>
113.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$