7150
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0329   -0.0019   -0.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    0.0042    1.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    0.0006    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715    1.2082    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -1.2079    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.2074   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -1.2086   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8436   -0.0009   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.0016    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -0.0026   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2434    2.1556    0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -2.1547    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915    2.1476   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6902   -2.1494   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9194   -0.0016   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8169   -0.9012   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180    0.8986   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -0.0056   -1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  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 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7150

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
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>
1

>  <PUBCHEM_CONFORMER_ID>
00001BEE00000002

>  <PUBCHEM_MMFF94_ENERGY>
30.5306

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270668878949180729
12716758 59 18342174440582240187
12897270 3 18411141350500045020
12932741 1 17774995799815999400
12932764 1 18410851062097481683
13024252 1 17095530616753602195
15775835 57 17676771989337149916
16945 1 18410565193791200697
20201158 50 17632866295580732934
20645464 45 17917129680834022138
21040471 1 18266732485609018185
23235685 24 18410856521275344829
23552423 10 17970627613237423661
2748010 2 18049992591939964815
29004967 10 16558746832043457075
369184 2 18340751698521817411
5084963 1 18131355219286113721
8030462 33 18114172051546293867

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.61
1.22
0.9
2.54
0
-0.16
0
1.01
-0.87
0.02
0.61
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.43

>  <PUBCHEM_SHAPE_VOLUME>
111.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
