12597
  -OEChem-04252422403D

 20 21  0     1  0  0  0  0  0999 V2000
    0.1199   -1.3674   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.6680   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -1.0137    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.2010    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -0.4826    0.6864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5277    0.7924    0.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6940    0.0008    0.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7637    0.3324   -0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2368   -0.7970   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.0681   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -1.0008    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    1.2997    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    0.4577    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    1.1141   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -0.4227   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.5850   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605    0.6546   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    1.8339   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -1.7115    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -0.5304    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12597

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
19 0.4
2 -0.56
20 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0000313500000001

> <PUBCHEM_MMFF94_ENERGY>
30.9911

> <PUBCHEM_FEATURE_SELFOVERLAP>
41.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18412821417009789867
12423570 1 8480545924046568148
13024252 1 17023175016288515624
137420 1 9747406824989731265
16945 1 17917436470358530983
21040471 1 17829613859532117813
23552423 10 17969229944980147706
29004967 10 17847065462648667097
369184 2 18259980453332638840
5084963 1 18411138051944095168

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
2.87
1.35
0.92
0.09
0.13
-0.05
-0.42
0.25
-0.32
-0.21
0.19
-0.05
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
384.164

> <PUBCHEM_SHAPE_VOLUME>
104.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$