7707
  -OEChem-10261502183D

 20 20  0     0  0  0  0  0  0999 V2000
    3.9506   -0.0174    0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.0007    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.0008    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    0.0054   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463    1.2073    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447   -1.2088    0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    1.2074   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -1.2086   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1079   -0.0005   -0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    0.0166   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -0.8744    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    0.8684    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -0.8793   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    0.8905   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    2.1551    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -2.1567    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    2.1480   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -2.1490   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -0.0004   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.0508   -1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7707

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.45
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.14
20 0.06
3 -0.14
4 0.06
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001E1B00000001

> <PUBCHEM_MMFF94_ENERGY>
18.5137

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16343705421603699888
12716758 59 18341336599805311474
12897270 3 18412829092105798190
12932764 1 18411141337778666922
13024252 1 17676209082897591851
14325111 11 18410294679407538078
15775835 57 18041280967507018685
20201158 50 17917714595345205454
20279233 1 17775850107771854174
20645464 45 17989486324960291715
20871998 184 18201444730703134703
23402539 116 18341884178250187277
23552423 10 18116433832995785269
23559900 14 18272367534815925658
6333449 129 18343581837088231997

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
5.89
1.21
0.77
5
0
0.03
0
0.37
-1.01
-0.02
0.29
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.944

> <PUBCHEM_SHAPE_VOLUME>
116

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
