44552616
  -OEChem-04192420023D

 16 15  0     0  0  0  0  0  0999 V2000
    0.3190   -1.4491   -0.0728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851   -0.7839   -0.0847 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1681    1.4044    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    0.8128    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    0.2012    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    0.1109   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983   -0.2415    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -0.2161    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    0.1614   -0.0027 C   1  0  0  0  0  0  0  0  0  0  0  0
   -0.4365    1.3283    1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4577    1.5534   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7051    1.1094   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869   -0.3478   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -0.4940   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264   -0.1388    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848   -0.6458    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  CHG  1   2  -1
M  ISO  1   9  13
M  END
> <PUBCHEM_COMPOUND_CID>
44552616

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
2
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
15 0.15
16 0.15
2 -0.9
3 -0.9
4 0.2
5 -0.28
6 0.14
7 0.36
8 -0.3
9 0.95

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
02A7D1A800000001

> <PUBCHEM_MMFF94_ENERGY>
7.5106

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17531533190835653689
12716758 59 16733256864060659433
12897270 3 18335695023007632997
12932741 1 17894347778405260317
12932764 1 17240483606598253457
14325111 11 18411139155629448728
14390081 3 17749097881692791637
21040471 1 18339924938881889928
29004967 10 18334303054198150697
3248919 1 15554447383689258237
5084963 1 18411415120147190376

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.31
1.1
0.96
0.38
0.01
0.06
-0.05
0.1
0.52
-0.01
-0.93
0.01
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
322.195

> <PUBCHEM_SHAPE_VOLUME>
102

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$