10355
  -OEChem-04262401063D

 21 21  0     1  0  0  0  0  0999 V2000
    2.2255   -1.4226    0.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208    0.4553   -0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -0.4721   -0.3797 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0997    0.7191    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039   -0.9589   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    1.8708    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    0.1323    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    1.4324    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -1.5280   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -0.2284   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    0.4937    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149    1.0543    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -1.7139   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.4448    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    2.6454    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    2.3270   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    2.2096    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -2.4001   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302   -1.1849   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8245   -1.8515    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665   -1.6998    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10355

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
5
3
7
6
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.71
17 0.15
2 -0.57
21 0.5
3 -0.81
4 0.27
5 0.41
6 0.14
7 -0.12
8 -0.29
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 10 anion
6 3 4 5 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
0000287300000001

> <PUBCHEM_MMFF94_ENERGY>
15.1628

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271794761417723840
12897270 3 18410293639967443292
12932764 1 18335146341035912504
14128692 85 18269842080390914029
161256 15 18198900503434832393
16945 1 18269837514803806977
18185500 45 18409448106729994497
193761 8 14447688436756305814
20871998 184 18131351903719216999
21040471 1 17981325586286923448
23552423 10 18333734636645846956
241688 4 18411133671267636809
2748010 2 18268701874138042365
29004967 10 18335139842528659378
369184 2 18334857164882094864

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
3.84
1.8
0.67
0.82
0.3
0.01
-1.28
-0.2
-0.71
0.09
0.04
-0.02
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.394

> <PUBCHEM_SHAPE_VOLUME>
112

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$