75033
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.0676   -0.0973   -0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.9249    0.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268   -0.0628   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    1.1543   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -1.2448   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    1.1896    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -1.2095    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    0.0077    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435    0.9050   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    0.2827    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3195    2.1108   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -2.1959   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    2.1386    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -2.1296    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    1.6099    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    1.4626   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143    0.0355    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    0.9965    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75033

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.45
11 0.15
12 0.15
13 0.15
14 0.15
17 0.15
18 0.06
2 -0.57
3 0.08
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.34

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001251900000005

>  <PUBCHEM_MMFF94_ENERGY>
30.0579

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131073783080257217
12251169 10 18411981381784309976
12932764 1 18113903775183535980
13024252 1 14996279211006482429
14325111 11 18411420609252726592
16945 1 18271821132865100261
20645464 45 17704078377808432767
20653085 51 10447389642751450271
20871998 184 18059017318677140559
21040471 1 18268448853446138469
22445834 79 18187641375728247746
23402539 116 18272077285078812693
23552423 10 17902236941975707253
2748010 2 18051995627274350221
3248919 1 17989212542096129828
369184 2 18409447011650562029

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.97
1.37
0.77
3.04
0.03
0.01
0.39
-1.3
-0.49
-0.03
0.14
0.02
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.098

>  <PUBCHEM_SHAPE_VOLUME>
111.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
