8405
  -OEChem-10241505393D

 17 18  0     0  0  0  0  0  0999 V2000
    2.4384   -0.6888   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.7135    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063   -0.6966    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    1.3887   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.4032    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    1.3992    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2493   -1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.6762   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -0.7167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    0.6604   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    2.4761   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -2.4908    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    2.4841    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -2.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    1.2095   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570   -1.2686   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562    1.1557   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8405

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
4 -0.15
5 -0.15
6 -0.15
7 0.16
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 1 2 3 6 7 10 rings
6 2 3 4 5 8 9 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>
000020D500000001

> <PUBCHEM_MMFF94_ENERGY>
28.5718

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.25

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11747204784232879345
12524768 44 18340491062547293159
12897270 3 18410574019532321149
14325111 11 18410855464449788673
16945 1 18410856563966418373
18185500 45 18410291427853570375
193761 8 15888558919710408645
19973954 147 18410577292308034497
21040471 1 18410573980940996804
23402655 69 18268695144488915949
23552423 10 18261394480941178918
241688 4 18407758127388550353
2748010 2 18410575123344171501
29004967 10 18334298698890225042
369184 2 18412261739953303721
5084963 1 18343582945052599001
528886 8 18411132549985461403

> <PUBCHEM_SHAPE_MULTIPOLES>
200.81
3.48
1.67
0.61
0.06
0.01
0
-0.01
0
-0.02
0
-0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.07

> <PUBCHEM_SHAPE_VOLUME>
107.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
