91159
  -OEChem-06022508073D

 27 28  0     1  0  0  0  0  0999 V2000
    2.1140    1.7349    0.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    0.0604    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -1.0907    0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7520   -0.0251   -1.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3066   -1.1673    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.9459   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902    1.1406    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743   -0.2668   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -0.6077    0.5287 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4160    0.7843   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -1.5084   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445   -2.0715   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.2852   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.2163    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0139   -0.6504    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    1.9717   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    0.8074   -2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    0.8313    1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    2.0463    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.4310    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -1.0569   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856    0.6153   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7252   -0.6096    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -0.5129    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -1.0656   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -2.4894   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -1.6649   -1.3877 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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 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>
91159

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.45
12 0.1
13 0.1
2 -0.19
3 -0.19
4 -0.19
5 0.09
6 0.16
7 0.09
8 0.09
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_CONFORMER_ID>
0001641700000001

> <PUBCHEM_MMFF94_ENERGY>
28.7647

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16805327716630897131
12423570 1 17203050664505842103
15310529 11 17274815857128164026
15775835 57 18342471317538852649
161256 15 18187639168072671108
16945 1 18340208500854179218
207724 885 17983870981511848114
21040471 1 17968662760035731870
21922407 69 17844509184118954902
23235685 24 18116990181584680540
23552423 10 18343017770464711623
241688 4 18187082802161734960
2748010 2 18041004002399079531
29004967 10 17095523989297369537
369184 2 18343017830688900405
5084963 1 18260272931989142519
63268167 104 18334858285905436936

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.47
1.56
1.11
1.11
0.2
0.01
-0.26
0.05
-0.81
-0.14
0.1
0.09
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.407

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$