93019
 OpenBabel05082101313D

 24 24  0  0  1  0  0  0  0  0999 V2000
    1.5902    1.3195   -0.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -0.1794    0.9057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0140    0.9609    1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -1.4745    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    1.1942    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -0.0755   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -1.2732   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371    0.2254   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.0753   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.7725   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.3514    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    1.8953    1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620    0.7111    2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -1.9648    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -2.1900    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    1.7973   -0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177    1.7897    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -2.1680   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9324    0.7415   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8188    0.4997   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -0.8826   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -1.3126    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.4714   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493   -0.2411   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  1  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93019

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5
7
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
18 0.15
2 0.06
4 0.14
5 0.14
6 -0.28
7 -0.29
8 0.45
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00016B5B00000004

>  <PUBCHEM_MMFF94_ENERGY>
8.6389

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17339588997679986432
10857977 72 9150889537897852407
11031198 65 16588028965616565182
12423570 1 11290783368378588376
12897270 3 18187080650562357461
13024252 1 13985523558853541978
15557651 10 15791444941755346798
15775835 57 17240199941198764998
16945 1 18335422335338883027
18185500 45 18194679259236286827
20653085 51 17386017211997740940
21040471 1 18263904683462718443
23552423 10 18410857637697972207
2748010 2 16247999896706288347
29004967 10 13758354449244316826
369184 2 14404629731841055542
5084963 1 18411418380037911061
528886 8 18113050523926552093

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.53
1.44
1.14
0.47
0.04
0.09
0.4
-1.75
-0.05
0.17
-0.12
-0.12
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.933

>  <PUBCHEM_SHAPE_VOLUME>
117.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
