36224
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0164   -0.5405    0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    2.2638   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -0.6238   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720    0.1533   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -2.1323    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    1.5306   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    0.1927    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908    1.5700    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -0.5357    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -1.8781   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -0.3593   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.3560    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4510    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -2.6598    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466   -2.4542   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    2.0956   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    2.1732    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761    0.0662    0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -2.3130   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -2.5566   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  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
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
36224

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
5
4
2
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.62
10 -0.3
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
3 0.14
4 0.17
6 0.16
7 0.34
8 0.16
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 5 hydrophobe
6 1 2 4 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>
00008D8000000003

>  <PUBCHEM_MMFF94_ENERGY>
21.671

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17763458422690300202
14128692 85 18410582798635352260
16945 1 18410855490209003969
17990270 104 18265049317879898979
193761 8 18410573972304005188
20201158 50 18263075677301953987
20645477 70 18049151465767204367
20871998 184 18057036909114419614
20871998 22 18341621412051005254
21040471 1 17545883728854557152
23530152 11 17257094199268340423
23552423 10 18333737922274748908
241688 4 18337110072807983256
2748010 2 18411412903949392524
29004967 10 18265331900963284409

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.54
2.46
0.6
0.32
0.14
0
-2.46
0
-0.17
0
0
-0.02
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.36

>  <PUBCHEM_SHAPE_VOLUME>
113.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
