69912427
  -OEChem-04232402113D

 18 18  0     1  0  0  0  0  0999 V2000
    0.0235   -1.0861    0.3060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    0.6564    0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -1.1143   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -1.4629   -0.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    0.5778    1.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    1.3624   -0.4490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.2359    0.4577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7294    1.2886   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -0.0226   -0.5480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5443   -0.3081    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -0.1269    0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    0.6018    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    1.0488   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637    2.2653   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -0.3114   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    1.9233   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849    0.3180    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -1.1986   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69912427

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
23
19
24
22
3
16
14
21
20
26
27
5
17
10
25
6
4
9
12
2
13
7
8
11
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
10 0.66
11 0.66
16 0.36
17 0.5
18 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 -0.9
7 0.29
8 0.27
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
042AC76B00000001

> <PUBCHEM_MMFF94_ENERGY>
15.6545

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411141333151383567
10857977 72 18409721880935968536
11062470 55 17917992767681969449
12932764 1 15357698629868375739
14128692 85 18336550511747061165
14325111 11 18413671326586817346
16945 1 17603581932771800675
18175812 5 18131069329061975934
20201158 50 18410857633429352751
21501925 9 18265608960745230691
23380061 330 18409726300552320039
23552423 10 18041847336454627373
369184 2 17632857525030491921
5084963 1 18411706460953897840
57812782 119 17988923349247752490

> <PUBCHEM_SHAPE_MULTIPOLES>
201.77
5.16
1.36
0.79
0.02
0
0.06
0.84
0.37
0.24
-0.16
-0.27
-0.05
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.204

> <PUBCHEM_SHAPE_VOLUME>
121.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$