69320
  -OEChem-10261508373D

 20 20  0     0  0  0  0  0  0999 V2000
   -0.5617   -1.1995   -0.1813 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731    0.0163   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.0272    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.0110   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -0.0018    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.2167   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    1.1773    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -1.1981    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.0492    0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.8739   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.8780   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    0.9220    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -0.8380    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   -0.9044   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    0.8698   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4583    0.0074    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1396    2.1687   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526    2.1005    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -2.1795    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6834   -0.1039    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69320

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
6
9
8
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
4 0.17
6 -0.15
7 -0.15
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00010EC800000001

> <PUBCHEM_MMFF94_ENERGY>
14.3273

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341890826690652249
11062470 55 15863786192681858900
13024252 1 14634586056218897837
14325111 11 18412262801015980068
20645464 45 17989491805322756654
20871998 184 18200598115112893383
21040471 1 18266190422118513133
23402539 116 18272640247832564485
23552423 10 17755028827664491829
2748010 2 18049176466517723941
29004967 10 16773805787408696479
369184 2 18412539911941940665
75552 356 18409167731380956226

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
4.91
1.22
0.74
4.4
0.01
-0.01
-0.05
0.88
-0.81
-0.01
0.15
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.865

> <PUBCHEM_SHAPE_VOLUME>
106.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
