3272524
  -OEChem-04162403103D

 31 33  0     0  0  0  0  0  0999 V2000
    3.6332    0.0483    0.0011 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474   -0.6611    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537   -0.6613   -1.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253    1.3308    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2862   -1.3091   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1951   -2.4217   -1.0982 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1952   -2.4218    1.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    1.2530   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -1.5032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -2.0241   -0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7060    1.3739    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.3129   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    1.1366   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    0.5045   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    0.8930   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.8885   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -1.0837   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852   -1.6831   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1524    2.5389   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    2.2761   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1272    3.0986   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772    0.6967    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -0.8056   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -2.7674   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    3.2275   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    2.8281   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7594    2.2652    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    4.1788   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0223   -2.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    1.5576    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381    1.5573   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
3272524

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.45
10 0.91
11 -0.98
14 0.12
15 -0.01
16 0.12
17 0.13
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 0.63
23 0.63
24 0.15
25 0.15
26 0.15
27 0.37
28 0.15
29 0.37
3 -0.65
30 0.42
31 0.42
4 -0.57
5 -0.57
6 -0.52
7 -0.52
8 -0.55
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 donor
1 9 donor
6 12 13 14 16 17 18 rings
6 12 13 15 19 20 21 rings
6 8 9 14 16 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0031EF4C00000001

> <PUBCHEM_MMFF94_ENERGY>
87.9312

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.216

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978510836504440806
10616163 171 18267304420644942479
10906281 52 18263380186446697040
10967382 1 18410856525317026436
1100329 8 18193833962881597874
11471102 20 18410854394986880501
11578080 2 17096912582315201622
116883 192 18125725582233897460
12553582 1 18411132502740964060
13140716 1 18194396929613851408
138480 1 18410573993947698688
13862211 1 18410289212056789970
14178342 30 17404003221032352992
14790565 3 18337397161639908492
15042514 8 17111559000985275170
15196674 1 18410856563950659077
15442244 35 18339925901192136073
15536298 74 18344148085412967391
1601671 61 18412546500580132176
16945 1 18410575046398932264
19591789 44 18266179620207178783
200 152 18131631214449089505
20028762 73 18057883743711771671
20645477 70 18339079397149569309
20739085 24 18051158915921222889
20905425 154 18268712701913840284
21267235 1 18411145765942982255
21421861 104 17824536379327837890
221490 88 18337117881480552739
2255824 54 18263364853186726884
23184049 29 17976815389922063218
2334 1 18050568735806449356
23402539 116 18343013398018861620
23463225 33 18408318908383448000
23558518 356 17543344316645540134
23559900 14 18197215845689697678
2748010 2 17978787909492678852
335352 9 18410573963734877725
34934 24 18411978048615316759
350125 39 18193560197144537825
3680242 22 18334575694284611690
484985 159 14790187597758162706
5104073 3 18410857702723869281
543358 83 18411142398461658521
5939293 188 18411978096366612480
6138700 20 18410579483648528572
6443956 14 18411142437195901356
7364860 26 18341614870847228045
9709674 26 18410298042620651619
9981440 41 17113248400189974673

> <PUBCHEM_SHAPE_MULTIPOLES>
422.04
8.64
2.93
0.77
6.78
0.63
0
-0.45
0
-1.33
0
-0.6
-0.28
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.991

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$