17898
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.7961   -0.4379    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    1.0680   -0.1707 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.4520    0.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    0.9231    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -0.3146    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6918    2.1703    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635   -0.0694   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.3072   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374   -0.5802   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    2.1986    1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460    3.0549    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    2.2444   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0461   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668   -2.2206   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    0.2693   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749   -0.6232   -0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -1.5111   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17898

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
13 0.15
14 0.15
2 -0.62
3 -0.62
4 0.17
5 0.39
6 0.14
7 0.16
8 0.16
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
000045EA00000003

>  <PUBCHEM_MMFF94_ENERGY>
31.7461

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18409736170424005058
18185500 45 18342176704088059911
21040471 1 17977386362715975456
23552423 10 18117287956051943782
2748010 2 17906463473452411348
29004967 10 18336271231377391011

>  <PUBCHEM_SHAPE_MULTIPOLES>
169.38
2.87
1.84
0.68
0.74
0.78
0.03
-0.84
0.51
0.15
-0.05
0.14
-0.04
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
344.457

>  <PUBCHEM_SHAPE_VOLUME>
99.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
