6971275
  -OEChem-05142405033D

 19 18  0     1  0  0  0  0  0999 V2000
    1.3580   -0.8482   -1.1658 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5964   -0.4944    1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    1.7869   -0.8941 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2262    0.5453   -0.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5062   -0.1753   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3789    1.0085    1.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.4645    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.3582   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    0.4957   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -0.4238   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    2.3315   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    2.4049   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    1.5540   -1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    1.6268    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    0.1837    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    1.6333    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -1.9371   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0209   -1.2759    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -2.1839    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
6971275

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.9
11 0.45
12 0.45
13 0.45
2 -0.9
3 -0.85
4 0.4
8 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006A5F8B00000001

> <PUBCHEM_MMFF94_ENERGY>
19.0479

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13562088162011251477
137420 1 12842676423967444253
20653091 64 18120378915276574219
21040471 1 17615400368447265589
24536 1 17558535912271215272
29004967 10 18115018727091913123
5943 1 11788135972834776121

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
1.97
1.51
1.23
0.69
0.31
-0.13
-1
-0.13
-0.03
0.12
-0.25
0.24
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.645

> <PUBCHEM_SHAPE_VOLUME>
93

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$