12756
 OpenBabel01122615033D

 18 18  0  0  1  0  0  0  0  0999 V2000
   -0.0990   -0.7777   -0.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3432   -1.2108    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    0.3858   -0.3321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1603    1.5421    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    1.0589   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.2895    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.4244    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -0.8633   -0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    0.4333   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    2.4876   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0568    1.6850    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    1.4733    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8433    1.2718   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    1.2248    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    0.1343    1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -1.8253    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -0.7498   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284   -0.8949    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12756

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
4
5
7
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
5 0.06
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000031D400000001

>  <PUBCHEM_MMFF94_ENERGY>
3.7003

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340755035674535184
14128692 85 18261119620340659356
16714656 1 18336829675973513124
21040471 1 18049724018517880445
23552423 10 18187368714135035518
29004967 10 18339641260344298496
369184 2 15338543960586378734

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
3.44
1.41
0.64
1.71
0.16
0
-1.2
0.06
-0.52
0.04
0.07
0.04
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
300.404

>  <PUBCHEM_SHAPE_VOLUME>
93.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$