122941
 OpenBabel05082101313D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.3739    0.7857    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -1.1894    0.2207 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    0.2804   -0.1906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696    0.1573    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    0.8792   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124   -0.0453    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    2.3680   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -0.3814   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.7881    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -1.0663   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -0.9359    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    0.5488    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909    2.7850    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    2.7675   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    2.7085   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -0.9475   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463    0.5308   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -0.9752   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -2.8701    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -1.5482   -0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 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
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
122941

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
3
12
2
14
15
6
10
11
7
9
8
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
10 0.16
19 0.15
2 -0.62
20 0.15
3 -0.62
4 0.39
5 0.17
6 0.28
7 0.14
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
6 2 3 4 5 9 10 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>
0001E03D00000003

>  <PUBCHEM_MMFF94_ENERGY>
26.7581

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18408600388008307079
13380535 76 18123466352490916768
14128692 85 18131068221065992855
16945 1 18410300232541808506
18185500 45 18268434533597821115
193761 8 17834118915548865090
21040471 1 17977952611246660032
23552423 10 18412262869772341127
241688 4 18122348973640810784
2748010 2 18194682566466580188
29004967 10 18335709290757089058
5084963 1 18201720669266163777

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.71
1.94
0.71
2.86
0.64
0.04
-0.6
0.57
-1.2
0.03
0.3
-0.02
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
383.683

>  <PUBCHEM_SHAPE_VOLUME>
111.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
