20442793
 OpenBabel05082101323D

 20 20  0  0  1  0  0  0  0  0999 V2000
    2.1128   -1.4774    0.4637 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    0.5922    0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -0.2833   -0.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2062   -0.8840   -0.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    0.9025    0.3567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1031   -0.6086    0.2736 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5598    2.1873   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -0.4288   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0122   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -0.3424   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -1.9444   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    1.0965    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117   -1.4129    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    2.0785   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    3.0029    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    2.4809   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    0.4241   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -1.3256   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594   -0.2148    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -0.6658    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  6  0  0  0
  4  6  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  1  0  0  0
  6  8  1  0  0  0  0
  6 13  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20442793

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
9
3
10
5
6
14
13
16
11
8
12
15
7
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.56
20 0.18
3 0.23
5 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0137EEA900000003

>  <PUBCHEM_MMFF94_ENERGY>
16.3645

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10974193890233600498
137420 1 13149118316115764730
18185500 45 18341895224895594190
20653091 64 18339651143148650627
21040471 1 17697600257282430057
23552423 10 18195244648910720607
23552449 11 18410006667322031811
29004967 10 18260827111550884138
5084963 1 17550402064250807253

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
2.57
1.86
0.91
0.64
1.16
0.05
-1.45
-0.26
-0.6
0.14
-0.03
-0.04
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
304.697

>  <PUBCHEM_SHAPE_VOLUME>
105.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
