444539
  -OEChem-05082416353D

 19 19  0     0  0  0  0  0  0999 V2000
    3.8091    1.0736   -0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672   -1.1212    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.2428    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910    1.0706    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -1.2813   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -0.5303    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    1.3454    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163   -1.0065   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    0.3069   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190    0.3931   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -0.0077   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    1.9121    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -2.3112   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -1.5586    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    2.3672    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -1.8151   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    0.5208   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    1.4255   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    0.8609   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  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  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444539

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.14
11 0.71
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.57
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 11 anion
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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006C87B00000001

> <PUBCHEM_MMFF94_ENERGY>
28.3274

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413385427962947672
11062470 55 18410292527354609718
12932764 1 17561075943029479822
13024252 1 15864072070601356649
14144814 61 18408604751420825154
14325111 11 18410575076257780144
15669948 3 18271801371383299142
15775835 57 18335706022229058296
18186145 218 17894629240760956070
190213 19 17676488354039121422
20201158 50 17989208131254322599
20279233 1 16774075163805536246
20871998 184 18130230470826645879
23402539 116 18201146694722453125
23463225 33 18337107861195289474
23559900 14 18272646827817316328
3248919 1 17418100883992029762
57096353 35 18337390551462979734
6333449 129 18343863316618333845

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.66
1.36
0.62
4.33
0.03
0
0.32
-0.28
-0.45
0.01
-0.03
0
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
446.411

> <PUBCHEM_SHAPE_VOLUME>
122.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$