440854
  -OEChem-06042102413D

 20 19  0     1  0  0  0  0  0999 V2000
   -1.0369   -1.2650    1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -1.7009   -0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500    0.9550   -1.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    0.1837   -1.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -0.1806    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2129    1.4832    1.1243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    0.7820    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    0.3454    0.7404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0129   -0.3554    0.0062 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1002   -0.3631   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.1156   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    1.4439   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    1.3879    1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -0.3321    1.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -0.9144   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    1.1530    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    1.9907    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -2.0406    0.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -2.1530   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3558    1.2832   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  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 11  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440854

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
5
12
9
27
25
17
2
22
7
28
20
13
16
18
26
15
14
21
6
24
23
4
11
3
10
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.66
11 0.66
16 0.36
17 0.36
18 0.4
19 0.5
2 -0.65
20 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.99
8 0.33
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 4 10 anion
3 3 5 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006BA1600000001

> <PUBCHEM_MMFF94_ENERGY>
7.6197

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.87

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18262533558139956308
12932741 1 18341617065527887722
12932764 1 18341890792599926247
20201158 50 18342175553115978314
20645464 45 18336532923840335433
20653085 51 17846505807462916705
21040471 1 17821998800996035091
23552333 60 16773794809693886194
23552423 10 17703785937906828797
3248919 1 16298374752288049009
5084963 1 18187086105176097951

> <PUBCHEM_SHAPE_MULTIPOLES>
192.05
4.68
1.27
1.12
1.7
0.08
-0.16
-0.14
-0.88
-0.8
0.22
0.05
-0.07
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.791

> <PUBCHEM_SHAPE_VOLUME>
115.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
