1491
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.6852   -2.1629    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243    0.0682   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6116    0.3586   -1.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758    0.3448    1.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    0.2352    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -0.9999    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    1.4142    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -1.0560   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    0.1231   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    1.3581    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    0.3166    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    2.3824    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   -2.0217   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916    2.2798    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382   -1.9778    0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -0.8638   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    0.4124   -1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1491

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.63
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.5
2 -0.53
3 -0.65
4 -0.57
5 0.09
6 0.08
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
3 3 4 11 anion
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
12

>  <PUBCHEM_CONFORMER_ID>
000005D300000003

>  <PUBCHEM_MMFF94_ENERGY>
32.8599

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339636836628327425
12423570 1 11675173604132824545
12897270 3 18411420592125559605
14325111 11 18411135827014067497
15310529 11 16660639687001975309
16945 1 18410576193060170321
193761 8 17834394514783461505
20645464 45 17988635350458338552
20645476 183 17677625313735009134
21040471 1 18410575054724921384
23235685 24 18408321094606087261
23402655 69 18195789805796128829
23552423 10 18117565015670353323
2748010 2 18121501254618488133
369184 2 18201991149121321896
5084963 1 18201449059882144356
528886 8 18411134762078293627

>  <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.95
1.56
0.77
0.38
0.48
-0.04
-0.54
0
0.12
0.01
-0.49
-0.07
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.637

>  <PUBCHEM_SHAPE_VOLUME>
113.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
