7267
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.6185    1.8429    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -0.5104    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.0545   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    0.8138   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    1.0963   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -1.5521    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220   -0.8315   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    2.1304    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -2.5893    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427   -2.0900    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067   -0.4271    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -0.4274   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -1.9131   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    1.2900   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    0.4489    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -0.4339   -0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    1.5135    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7267

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.15
11 0.15
12 0.15
19 0.45
2 -0.14
3 -0.14
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 6 7 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>
9

>  <PUBCHEM_CONFORMER_ID>
00001C6300000001

>  <PUBCHEM_MMFF94_ENERGY>
22.1275

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409728469373700397
12897270 3 18411134757556544486
14325111 11 18410855439196754688
15310529 11 14548752698044636178
16714656 1 18339645649874799342
16945 1 18410855507483721254
18185500 45 18195243553514647031
193761 8 18050567348262883463
21040471 1 18194682562171742692
23235685 24 18337104661175394790
23402655 69 18268130004254966181
23552423 10 18189340078291097510
2748010 2 18267023860237497846
29004967 10 18335144244949434483
5084963 1 18201723976470050970

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.36
1.67
0.61
0.8
0.21
0
-0.02
0
-0.49
0
0.02
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
370.414

>  <PUBCHEM_SHAPE_VOLUME>
104.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
