6428574
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -0.1048    0.2626   -1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -1.6899    1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    0.1321   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -0.3298    0.9311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1592    0.5156   -0.0820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4864    0.5215    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6828    1.2228    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.4787   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.8946   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674    1.4094   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -0.7861    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -1.8423   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -0.3224    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    1.2922    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -0.0921    2.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053    1.3500    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    2.2412    0.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    1.4088   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    1.8053   -1.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    2.2805   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -1.8504   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853   -0.5488   -2.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -1.0764   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5166    0.9435   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    1.6381   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    2.3564   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196   -0.8549    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0418   -1.9780    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -2.7423   -0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -1.8443   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  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
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428574

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.28
5 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0062179E00000003

>  <PUBCHEM_MMFF94_ENERGY>
41.1136

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17194079628886282802
11129358 1 10852229446252240714
12423570 1 9495240245482090600
13024252 1 16229471708491562414
137420 1 8060363063019397080
14817 1 11656877022129982906
16945 1 17842016655667523725
21922407 69 18042668637143765529
23211744 25 18192715767687219752
29004967 10 17059785519203792890
4369600 1 17756136048890354711
5084963 1 18337964509655100092

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
2.78
1.77
1.58
0.31
0.36
0.3
0.36
-0.93
0.39
0.02
-0.44
-0.23
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.846

>  <PUBCHEM_SHAPE_VOLUME>
139.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
