31236
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.8672    1.2812   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -0.9736    0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.5179   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.5966   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -0.1966    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -0.7156   -0.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    1.2076    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.4172   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    0.5061    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6365   -0.8064    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -0.1424   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    1.2260   -0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -0.8662    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    0.5307    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -1.2303   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    2.2296    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -2.4369   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979    0.9818    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538   -1.3521    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -1.6361   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31236

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
6
8
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
20 0.4
3 0.28
4 0.08
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
6 4 6 7 8 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>
00007A0400000003

>  <PUBCHEM_MMFF94_ENERGY>
32.8844

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17560808778867884273
12897270 3 11746939789076955096
12932764 1 18334867150702417052
14390081 3 10087640403279058690
15076042 46 18343026570673099768
15310529 11 17531534277325268637
16945 1 18201168701760350637
20645464 45 16917068854131326998
20653085 51 9510920209028087815
20871998 184 17774162434558796639
21040471 1 18058189270610022365
21293036 1 8070022255605565179
22445834 79 18408039589596429698
23402539 116 18338505353976468445
23552423 10 17975982282104168869
2748010 2 17838076818164451861
29004967 10 16588306154237137045
369184 2 15410899556592941967

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.47
1.38
0.9
2.58
0.05
-0.01
1.05
-1.26
-0.38
0.06
0.19
0.01
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.802

>  <PUBCHEM_SHAPE_VOLUME>
113.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
