12446728
  -OEChem-12061804003D

 19 20  0     0  0  0  0  0  0999 V2000
   -1.5691   -2.1897   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -0.4858    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    0.8926   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    0.0216    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -0.9819    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    1.8605   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    1.4518    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -1.4009    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   -0.9395    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915    0.4293    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.1668    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -0.1672   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488    2.9191   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8463    2.2004   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -2.4727    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8622    2.4059   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -1.6479    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    0.7872    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12446728

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.09
3 0.03
4 0.2
5 0.42
6 -0.18
7 -0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 5 6 7 rings
6 2 3 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00BDEC0800000001

> <PUBCHEM_MMFF94_ENERGY>
23.972

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.245

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16382573986769656636
12524768 44 18412831256785308535
12897270 3 18339080492297554012
13380535 76 18340199696234538990
14325111 11 18338797801671401920
16945 1 18410855447354159620
193761 8 15456213033508019360
19973954 147 18410577309635531804
20871998 184 18201159939858528295
21040471 1 18338797788960345988
21501502 16 18411136943916398612
2334 1 18050567640283482978
23552423 10 18261113027592233596
23559900 14 18271534075290943150
2748010 2 18123187063293694780
5084963 1 17986384499510607233
528886 8 18411414042157897986
66348 1 18339359763781968461

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.58
2.08
0.61
0.59
0.26
0
-0.08
0
-0.55
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.72

> <PUBCHEM_SHAPE_VOLUME>
119.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$