40467127
  -OEChem-04232410533D

 22 23  0     1  0  0  0  0  0999 V2000
   -0.3464   -1.3331    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -0.3868   -1.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    1.9427    1.4417 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1200    3.0180   -0.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -0.7203   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    0.1201    0.2364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.9763    1.0896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1843   -1.8050    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.7305   -0.4452 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4517   -0.6038   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224   -0.3087   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    2.0218    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -0.3331   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632   -1.3662   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -0.7339    2.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -2.7217    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -2.0012    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677    0.8258   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1724    0.4486   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523   -2.1143    0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.8812   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8033   -1.4094    0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
40467127

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
10 0.58
11 -0.06
12 0.91
13 -0.29
14 0.42
19 0.15
2 -0.57
22 0.4
3 -0.9
4 -0.9
5 -0.68
6 -0.59
7 0.48
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
3 3 4 12 anion
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02697AB700000001

> <PUBCHEM_MMFF94_ENERGY>
30.6626

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18410292497453447071
12423570 1 10295418113498619682
12725867 57 18267561641708886273
13538477 17 18046903779861470028
14120999 15 18261684734899900324
14617773 55 18263928726599996642
15490181 8 17256795119278549725
161256 15 18340756122116962760
16945 1 18114180881978007302
18410436 195 18201148927636052305
20339313 130 18129951181871977655
20361792 2 18271511061853942191
20645477 70 18053088816958862335
20708731 107 18194400232702145247
20711985 344 18128261086091188478
20820808 20 17458909348224934214
21524375 3 17111827822798037605
21930827 45 17413874228251177544
228727 97 18334586715466221814
23402539 116 18412819192760419814
23559900 14 17336448759103986594
2748010 2 18266716078712823125
4369600 1 18336543910477461026
53812653 217 18049737221421096932
7364860 26 17914047870216675773
81228 2 18269554927404108785

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.31
2.37
1.07
2.76
2.02
-0.08
-2.91
1.13
0.15
-0.29
-0.37
0.08
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.301

> <PUBCHEM_SHAPE_VOLUME>
141.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$