86558
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -1.5663    2.1277    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    0.3149   -0.0617 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8940   -1.1262    0.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6575    1.2863    0.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    0.7496   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -1.1770   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    0.3976    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   -1.7819    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.1240    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    1.1706    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    0.7832   -2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -2.5038   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -0.1172   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698   -1.7445   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    2.3199    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    1.1193    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.0646   -2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161    1.7451   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    1.3889    0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0923    0.2264    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -0.3406   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.9042    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -1.1978    2.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -2.7850    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.1772   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    1.5711   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    1.1399   -3.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -2.8798   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   -2.4452   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -3.2438    0.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229    0.4567   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    0.3404    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -1.1166   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  6  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86558

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.49
12 0.14
13 0.14
3 0.14
4 0.06
6 -0.28
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0001521E00000009

>  <PUBCHEM_MMFF94_ENERGY>
50.0081

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13051644437081303618
12716758 59 18129965402439882766
13024252 1 13335002903291230292
137420 1 11860199098874743520
144361 1 17752461201572480061
14817 1 14024082898905615357
16945 1 18271820058885925316
18185500 45 18335698390072205786
21040471 1 18269851847062116568
22344851 262 17749095716781140237
23402539 116 17917985105360041301
23419403 2 16826659534900066220
23559900 14 18200599219863649316
2748010 2 18197502809422998753
430814 3 16740924960889379141
5084963 1 18113625568439320127
54276843 12 18045533964445834255

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
2.99
2.16
1.45
0.05
0.74
-0.54
-0.12
0.25
0.58
0.36
-0.27
-0.31
-0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
530.15

>  <PUBCHEM_SHAPE_VOLUME>
152.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
