6603697
  -OEChem-04192406133D

 14 13  0     0  0  0  0  0  0999 V2000
    2.5103    0.2349    0.5881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1078   -1.2904   -0.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -0.2291    0.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -0.4315   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    0.8703   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    0.9867   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -0.1408   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.1043    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -0.9281   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    1.7604   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.9649   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    0.1053    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -1.1267    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -0.5245    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  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  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6603697

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
2
9
3
10
4
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.15
11 0.15
12 0.36
13 0.36
14 0.5
2 -0.57
3 -0.99
4 0.41
5 -0.29
6 -0.14
7 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0064C3B100000001

> <PUBCHEM_MMFF94_ENERGY>
11.3414

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336536196441852065
139733 1 10447926170103022341
14390081 3 10159699071290958187
20096714 4 9727628401796678549
20711978 78 17702663220449544166
24536 1 18196356031806899740
29004967 10 18408042909489909849
5460574 1 9727638306117850533

> <PUBCHEM_SHAPE_MULTIPOLES>
127.34
3.38
1.09
0.68
1.09
0.01
0
0.51
0.82
-0.13
-0.14
-0.03
-0.01
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.738

> <PUBCHEM_SHAPE_VOLUME>
79.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$