44552618
  -OEChem-04262409203D

 22 21  0     1  0  0  0  0  0999 V2000
   -1.6637   -0.3384    1.4327 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7739   -1.5524   -0.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.8372   -0.5454 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6382    0.9277    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -0.2500    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.5751   -0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9220   -0.7862   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    0.1422    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544   -0.5552    0.2051 C   1  0  0  0  0  0  0  0  0  0  0  0
    0.4823    1.3190    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.7438   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -1.0576    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962    0.3153   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    0.0064   -1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346   -1.2372   -1.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895   -1.5674   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.9340    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184   -0.7165    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    0.5078    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    2.1891    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    2.5836   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    1.6843   -0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  ISO  1   9  13
M  END
> <PUBCHEM_COMPOUND_CID>
44552618

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
12
10
6
7
5
2
8
4
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
2 -0.9
20 0.45
21 0.45
22 0.45
3 -0.85
6 0.4
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
3 5 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02A7D1AA00000001

> <PUBCHEM_MMFF94_ENERGY>
12.0543

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.5

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 12901831695640511547
12932741 1 18059574638081021196
20645464 45 18129941178824333138
20653085 51 16700050414427042409
20711978 78 16701754751986413494
21040471 1 17972879150878905252
23235687 12 18271248317213492568
24536 1 17275101700218470530
29004967 10 17988925569956711240
369184 2 18341320128716377786
5084963 1 18130213982378150314

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.5
1.39
1.13
1.67
0.15
0.11
-0.37
0.58
-0.74
-0.36
0.1
-0.11
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
310.585

> <PUBCHEM_SHAPE_VOLUME>
107.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$