54713866
  -OEChem-05092405353D

 24 25  0     0  0  0  0  0  0999 V2000
   -2.1813    2.8178    0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.6360   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3681    0.4594   -0.0284 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6464   -1.6130    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -1.3088    0.0106 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333   -0.3769   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3016   -0.3779    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    1.0076    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -0.8190    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    1.4566    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132    1.9079   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -0.8898   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.0901   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    0.5715   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    1.4522   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -2.7418    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -1.8836    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417    2.9819   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031    0.8948   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262    2.1934   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -2.9992    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449   -3.0076   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -3.3305    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    2.9749    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
54713866

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 0.05
11 -0.15
12 0.62
13 0.13
14 -0.14
15 -0.15
16 0.3
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
24 0.45
3 -0.52
4 -0.52
5 -0.48
6 0.91
7 0.12
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
6 5 7 8 10 12 14 rings
6 7 8 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0342DE0A00000001

> <PUBCHEM_MMFF94_ENERGY>
49.8162

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341608218201609328
10967382 1 18122343755160587201
11132069 177 18337949000433144672
12032990 46 18410859879691902274
13140716 1 18122348140264447395
13380535 76 18195806267693169085
14115302 16 17895761827731646183
14144814 61 18410292506154209858
14325111 11 18338517443744728448
15196674 1 18410573976577360302
15442244 35 18337390444457925554
15536298 74 18270400624082656800
16945 1 18338517550839238569
17804303 29 18342181080770491276
193761 8 18050287264818627457
200 152 17988633125897244983
20510252 161 18343865502308535377
20711985 365 18409729594760607085
20871998 184 18273496771099993847
21029758 11 18343013432663761177
21267235 1 18337963384141676674
21501502 16 18339087080614251972
2334 1 17762056944512066051
23402539 116 18271800268067249671
23463225 33 18409168796754437222
23557571 272 18272380771852534116
23559900 14 18127126369608575686
2748010 2 18195253213096458479
335352 9 18050285864970369852
43471831 8 18262515879780973963
5104073 3 18411417285285455714
54173680 148 18337392759013125747
7364860 26 18124877013024834800
8809292 202 18189899888428298827
9709674 26 18413112758012247726

> <PUBCHEM_SHAPE_MULTIPOLES>
295.83
5.97
2.62
0.58
3.87
0.01
0
1.32
0.05
-1.44
-0.02
-0.03
-0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.087

> <PUBCHEM_SHAPE_VOLUME>
161.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$