61153
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.1143   -1.5001   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    0.6394    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -0.6919   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    1.4441    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -1.2184   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028    0.9176    0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3631   -0.4137   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    1.2121    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -2.2330    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591    1.8439   -0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    2.4837    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -2.2545   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    1.5439    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -0.8236   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    1.1076    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -1.5607    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -2.9416    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -2.7950    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396    2.2358   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    1.9748   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  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>
61153

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
9
4
3
8
2
7
1
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.3
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
19 0.15
2 0.03
20 0.15
3 0.08
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.18
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
6 2 3 4 5 6 7 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>
0000EEE100000004

>  <PUBCHEM_MMFF94_ENERGY>
39.7802

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17903351511800910589
11206711 2 18268715081104351764
12138202 97 18334013860938290900
13380535 76 18341602673314070342
161256 15 18054521467122850668
16945 1 18409729598907699344
193761 8 18411701027815091040
21040471 1 18339642231117878380
23552423 10 18334579091983595878
241688 4 16758889516535271930
2748010 2 18271809055506754164
29004967 10 17760366986639923794
5084963 1 17771053900285630448

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.05
2.35
0.76
0.3
0.87
-0.01
-0.82
0.19
-1.32
-0.21
-0.12
0.04
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
410.215

>  <PUBCHEM_SHAPE_VOLUME>
116.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
