439583
  -OEChem-06042102413D

 24 24  0     1  0  0  0  0  0999 V2000
    0.8607   -0.8587   -0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    2.0039   -0.8157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    1.7704    0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -0.9540   -0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -2.2027    0.7374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862   -0.5576    0.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    1.2480    0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2330    0.7105    0.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2031    0.0920    0.3740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5201   -0.3706   -0.4922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4309   -1.4475   -0.4705 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6246    0.5663    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253    1.9391    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.3145    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -0.4314    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    0.0853   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -2.1545   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    1.2750    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.0356   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    2.7037   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    2.4460    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481   -0.2356   -0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -1.6509    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1683   -1.1787   -0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439583

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006B51F00000001

> <PUBCHEM_MMFF94_ENERGY>
29.148

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.968

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12915441296013441347
13024252 1 14707204409634475272
14325111 11 18343019965403821080
14993402 34 18334013912652140740
15219459 52 18188776174770306820
16945 1 18058998579465406111
18185500 45 17549257481220350877
193761 8 17762616187966525351
20511035 2 17838897379781397031
207724 885 18260546761897698940
20871998 184 18130790100421856334
21040471 1 18342181016177189792
23552423 10 18408887317572592446
241688 4 18268434537919129771
2748010 2 18269563736461244999
369184 2 16343698854931091682
5084963 1 18343581871321356969
528862 383 17832424202694102611
528886 8 18339072683941703249
54338 74 18334285500540230744

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.56
1.98
0.79
1.94
0.04
-0.01
-0.27
0.09
-0.7
0.06
-0.06
0.01
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.772

> <PUBCHEM_SHAPE_VOLUME>
122.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
