2734864
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
    1.8608    1.6078    0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.4919   -0.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3802   -0.6910   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0064    0.2130   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -1.1214    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    1.2483    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -1.0831   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1829    0.9874    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -1.3441   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -0.3087    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.7883   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -1.5461   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -0.3686   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -0.3156    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.9566    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -1.4595    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.2715    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.9151   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    1.7941    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -2.3521   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    1.4462    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264   -0.5114    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  6  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  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  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
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2734864

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
7
1
4
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
17 0.15
18 0.15
19 0.15
2 0.42
20 0.15
21 0.4
22 0.15
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0029BB1000000007

>  <PUBCHEM_MMFF94_ENERGY>
25.6371

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18060135448929706347
12524768 44 18270972335410276303
12932764 1 18187652396461211837
15310529 11 17168153299306297236
15775835 57 18335432243860135248
16945 1 18340772529065795063
18185500 45 18194120947879258631
20645464 45 17561072575780524482
20653091 64 18334295392166353128
21040471 1 18198917906868863837
22445834 79 18261108539225133826
23552423 10 18189058757690200845
2748010 2 18340772632176697813
29004967 10 16587744269372132692
369184 2 18410009953145846101
5084963 1 17775293720217218111
8030462 33 18261680366838766295

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.93
1.58
0.84
0.36
0.15
0.09
-0.57
0.68
0.02
0.08
0.32
-0.13
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.919

>  <PUBCHEM_SHAPE_VOLUME>
116.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
