23623868
 OpenBabel05082101323D

 31 32  0  0  1  0  0  0  0  0999 V2000
   -1.7521   -0.4905    0.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    0.5414   -0.5921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    0.3710   -0.5512 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2209    0.5405    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   -0.9421    0.4295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7095   -0.8459   -0.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9708   -0.1675   -1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -1.7226    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -1.0822   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    1.6086   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    0.9210    1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.5532    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9752   -0.2849    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.2615    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -1.4008   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    0.6360   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -0.7204   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -2.7253    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -1.8442    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -2.1157   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -0.7400   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378    1.9895   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    2.4200   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    1.4176   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532    0.2525    2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744    1.9284    1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    0.9190    2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    1.4610    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    2.5799    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    1.4395   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.8818    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  6  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 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
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23623868

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
2 -0.57
31 0.06
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
016878BC00000002

>  <PUBCHEM_MMFF94_ENERGY>
71.5564

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16413780733942859260
12326174 3 17988357087848243734
12423570 1 15082321527750540746
13024252 1 12765085602456677646
137420 1 11332892924592865938
14817 1 10184728886503463330
15557651 10 17986376992060988480
16945 1 18129678472833619926
21040471 1 17969795248343538539
23419403 2 17413845671266827848
2748010 2 18261403302946715491
5084963 1 18272081691008174993
528886 8 17604447235501308214
68250623 7 17986661778605255534

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.4
1.61
1.48
3.03
0.11
-0.01
0.28
0.23
-0.69
-0.11
-0.33
0.18
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
537.799

>  <PUBCHEM_SHAPE_VOLUME>
150.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
