5462814
 OpenBabel05082101313D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.3715    1.0067    0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    0.8074   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -0.1964    0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988    0.3189   -0.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258   -0.9356   -0.7150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -1.1206    0.5755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    0.0442    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175    0.0753   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -1.7271   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -0.8944   -1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -1.7263    0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -1.4336    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  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  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5462814

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
11
3
2
6
14
7
12
13
4
5
9
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.37
11 0.37
12 0.37
2 -0.57
3 -0.21
4 -0.21
5 -0.8
6 -0.8
7 0.84
8 0.84
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00535B1E0000000B

>  <PUBCHEM_MMFF94_ENERGY>
16.4401

>  <PUBCHEM_FEATURE_SELFOVERLAP>
32.718

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18411704287405099015
14390081 3 18410285913274097225
21040471 1 17822568309422532939
29004967 10 18202004347666514378
5460574 1 8862946086661913837

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.97
3.89
0.99
0.72
0.17
0.08
-0.01
-0.34
-0.15
-0.02
0.04
-0.09
0.06
0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
256.871

>  <PUBCHEM_SHAPE_VOLUME>
80.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
