23317128
  -OEChem-05142406333D

 20 20  0     0  0  0  0  0  0999 V2000
   -3.1704   -0.0712   -1.0908 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -1.9238    0.0006 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -0.0766    1.0836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    2.0339    0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    3.1203   -1.0969 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5121    3.1197    1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482   -3.4149    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3356   -2.0107   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947    2.5545    0.0007 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1031   -2.2455    0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.3190    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    0.9898    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    1.2269    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -1.3909    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -1.1540    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    0.1549    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -0.5934    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -2.4057    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    0.3622    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    2.8827    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
M  CHG  4   5  -1   7  -1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
23317128

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
10 0.91
11 -0.14
12 0.08
13 0.13
14 -0.15
15 0.13
16 -0.15
17 1.16
18 0.15
19 0.15
2 -0.34
20 0.45
3 -0.34
4 -0.53
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 donor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0163CA8800000001

> <PUBCHEM_MMFF94_ENERGY>
46.5947

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.76

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18194681694582963940
10967382 1 18410855468776307042
11680986 33 18339069407050747225
12553582 1 18339366236303659799
13140716 1 18194964281929876194
14648413 74 18335135419002527203
14817 1 17334512509518401020
15042514 8 17689158903037306307
15309172 13 17760939836782989281
16945 1 18410574002447397351
193761 8 18410856538297211653
19591789 44 17905058301929642686
19868273 325 18194680358821955846
20510252 161 17189526478516702152
20645476 183 17249489942781320132
20645477 70 18191011491032701591
20871998 184 17767403478689575767
21029758 11 18196641909156691837
21160774 45 17111276976078216047
21524375 3 17757827110500514216
2334 1 17761774365855198486
23402539 116 17621582922636224837
23419403 2 17392148028915583420
23530152 11 17834115620960919486
23552423 10 18339365265946336991
23557571 272 18055078649341843438
241688 4 18121778331269022056
257057 1 18194387905882501846
2748010 2 18195236733280439942
3071541 158 18334010571109536244
3071541 250 18338814328974303198
3091708 16 9143380916835552402
352729 6 17185313686513510518
43471831 8 17977947109224651475
458136 41 17975436894229757785
7364860 26 18340766034969683488
81228 2 17761494686264430090

> <PUBCHEM_SHAPE_MULTIPOLES>
288.72
4.15
3.79
0.78
2.2
1.16
0
-2.16
0
-3.26
0
0.17
0.37
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
619.37

> <PUBCHEM_SHAPE_VOLUME>
161.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$