69867
  -OEChem-06042102363D

 19 20  0     0  0  0  0  0  0999 V2000
   -3.4294   -0.2387   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.7665    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -2.0316    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    0.1994    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -0.2607    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608   -1.6362    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    1.4731    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -0.8521   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    1.5680   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.4220   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916    0.5219    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652   -2.9918   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -2.3778    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    2.3793    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -1.7436   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    2.5479   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    0.5189   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374    0.3177   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69867

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 -0.15
11 -0.15
12 0.81
13 0.27
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.57
3 0.03
5 -0.15
6 -0.09
7 -0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 12 anion
5 3 4 5 6 7 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000110EB00000001

> <PUBCHEM_MMFF94_ENERGY>
20.0213

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.67

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18411416254161338622
14325111 11 18410856559719112225
15775835 57 18340774826731061893
16945 1 18410574028259516066
17844478 74 18187659019627823449
193761 8 17762056935985331044
19973954 147 18265616665879623420
21028194 46 18410857667815308937
21040471 1 18410574032723132516
21501502 16 18266738176319450502
23402539 116 18270950345277986653
23402655 69 18342165640806310701
23463225 33 18334853866779767242
23552423 10 18117276080551552014
23559900 14 18342750603131470118
2748010 2 18339083803780681718
5084963 1 18202282506817676745
528886 8 18411132554533623298
53812653 166 18270958059245127936
63268167 104 18341334383644384936

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.37
1.92
0.59
0.97
0.1
0
-1.09
0
0
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.466

> <PUBCHEM_SHAPE_VOLUME>
124.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
