337916
  -OEChem-05241303293D

 20 20  0     0  0  0  0  0  0999 V2000
    0.9499   -0.2386   -0.1577 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -0.2477   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.2885   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -1.1275    0.1527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    1.2257    0.1489 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643    0.6508    0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1122   -1.4702    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    1.2204    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345   -0.4380    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    0.1367    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.4901    1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -2.4701    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    2.1365    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    1.2310    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -0.3143    1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -1.4035    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180   -1.9033    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    2.1383    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607    0.4816   -0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    0.6746    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  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
M  END
> <PUBCHEM_COMPOUND_CID>
337916

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.7
10 0.69
17 0.37
18 0.37
19 0.36
2 -0.7
20 0.36
3 -0.57
4 -0.73
5 -0.73
6 -0.99
7 0.3
8 0.3
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
6 1 4 5 7 8 10 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>
000527FC00000001

> <PUBCHEM_MMFF94_ENERGY>
15.127

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.558

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17168142308432316954
11062470 55 18334855013172090249
12897270 3 16559029376451193552
14325111 11 18335699420880031744
15775835 57 18260548917818333313
16945 1 18201430389516747600
20201158 50 18202566172185549166
21040471 1 18335428915434508739
23235685 24 18411694383294962409
23552423 10 17971752422138144576
29004967 10 16988848262958138459
369184 2 18408038507169472074
5084963 1 18130221541504741136

> <PUBCHEM_SHAPE_MULTIPOLES>
182.96
4
1.31
0.91
0.3
0.1
0.32
-0.56
-0.06
-0.15
-0.24
0.32
0.06
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.182

> <PUBCHEM_SHAPE_VOLUME>
113.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$