638012
 OpenBabel05082101313D

 27 27  0  0  1  0  0  0  0  0999 V2000
    0.4507   -2.1522   -0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    0.2227    0.0953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5224    1.5560   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -0.9754   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    1.4099   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    0.2297   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   -1.0709   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2921   -0.0337    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321    0.2728    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.5319    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -0.9908    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817    0.3179   -0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174    2.1488    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574    2.1558   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979   -0.8937   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -1.9073   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    2.3636   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.2664   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192    0.7795    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8288   -0.9631    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -0.1103    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    1.9278    1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    1.3225    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    2.3172   -0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -0.7613    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -1.5138    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -1.6475   -0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
638012

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
11 0.14
4 0.06
5 0.14
6 -0.12
7 0.49
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 9 10 11 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0009BC3C00000004

>  <PUBCHEM_MMFF94_ENERGY>
27.9434

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17967258623631502801
12423570 1 7867471288461765349
13024252 1 15647871821486081717
13839132 238 17274280429293598428
15775835 57 18271527580055445864
16945 1 18270120093502560887
18185500 45 17832979825428100598
19837323 101 15339122329498740627
20653085 51 14189582965434584472
21040471 1 18340485659657581532
21922407 69 17130986447987091527
23419403 2 12699402349354469149
23552423 10 18261103093491185598
241688 4 16467262718657904993
2748010 2 18335976480868025012
29004967 10 17386002913988471120
369184 2 18411127056806828621
5084963 1 18059842961551379614
528862 383 17027424813250310221

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.6
1.85
1.05
0.88
0.16
-0.31
-0.51
-1.21
0.41
0.3
-0.5
0.02
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.035

>  <PUBCHEM_SHAPE_VOLUME>
130.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
