74279
 OpenBabel05082101303D

 32 32  0  0  0  0  0  0  0  0999 V2000
    1.5166   -0.4058    0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630   -1.1427    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -0.0295    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    0.4237   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814    1.1048    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.9896   -1.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    1.6746    1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    2.1147   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    0.6801   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -2.2428   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2282   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451   -3.3948    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -0.3372   -1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    1.2649   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    1.9627    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.7362    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766    0.1910   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    1.3675   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5891    2.5257    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166    0.9189    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341    2.9753   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    2.4502   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.0074   -1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    1.5271    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   -2.0174   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -2.5670   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    1.0391   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687   -0.1144    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.6184   -0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329   -4.2617   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -3.6892    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -3.1023    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74279

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
2 -0.56
3 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001222700000004

>  <PUBCHEM_MMFF94_ENERGY>
30.6777

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.267

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17976540507482638790
12119455 92 17750788853082452340
12423570 1 15763242567355802665
12725867 57 17401198375237914455
13024252 1 14706927354152985348
14817 1 13874082025291937477
16945 1 18336532927982172164
18410436 195 17692818498393335335
20379382 53 17472989402072697773
20711985 344 18191572249967064282
23211744 25 18057014996249290881
23419403 2 17697582652348737881
23552423 10 17622151374395227381
305870 269 17978510828209528588
3250762 1 17908969247383114377
528862 383 17621033158158308499
68419 9 16954457781319780920
81228 2 18265341779356540250

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.43
3.03
1.17
4.78
3.32
0.07
-1.11
0.37
-2.66
-0.32
-0.47
-0.48
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
453.565

>  <PUBCHEM_SHAPE_VOLUME>
142.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
