86707
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
    2.4800    0.4250    0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -0.2175   -1.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3358   -0.2079    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    1.4880    0.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1336    1.2969   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    0.9557    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -0.6750   -0.7841 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4774    0.4164    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828    0.1177   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -1.5120    1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -2.0873   -0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -0.6990   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    2.4829    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    1.8879   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094    1.5173   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    0.6160    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    1.7424    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6620   -0.5110   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -0.6688   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    1.0651   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    0.1918    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5080   -1.6858    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692   -2.3713    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -1.4872    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -2.3881   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -2.1904    0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -2.7974   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  6  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  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>
86707

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000152B300000002

>  <PUBCHEM_MMFF94_ENERGY>
46.3692

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10285358956283124604
13024252 1 15141501581411071640
137420 1 13288064098718193565
16945 1 18412545422585577869
20653085 51 13469303979489848032
21040471 1 17765441232707092893
241688 4 17976550415887716649
2748010 2 18337684026705181871
29004967 10 18410012151937110041
369184 2 17749652048448622576
5084963 1 18048042873839124959
68250623 7 17843960334648849653

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.66
1.76
1.18
0.54
0.54
-0.04
0.39
0.35
-0.37
0.05
0.02
-0.12
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.442

>  <PUBCHEM_SHAPE_VOLUME>
131.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
