6917
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.1428   -2.0495   -0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481    0.2473    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    1.1061   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082    1.4748    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883   -0.3702   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.8715    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963    0.2028    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.2602   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    1.2279   -1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    1.7207   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121    2.2839   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633    1.7480    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -0.9001   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -0.5102    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181    0.1794    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.2528   -0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.3147   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6917

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
15 0.15
16 0.15
17 0.15
2 -0.47
4 0.3
5 0.06
6 0.57
7 -0.04
8 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001B0500000004

>  <PUBCHEM_MMFF94_ENERGY>
33.7263

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409735092139248420
21040471 1 18338507560724131208
23552423 10 18189898621507820370
29004967 10 15985101924950647304
5084963 1 18272933808277572504

>  <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.8
1.59
0.7
1.36
0.46
0.02
-0.47
0.49
-0.48
-0.02
0.11
-0.07
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
305.923

>  <PUBCHEM_SHAPE_VOLUME>
93.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
