46780626
  -OEChem-04182408503D

 24 24  0     1  0  0  0  0  0999 V2000
    0.3908    2.2928   -0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582    1.3092    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574   -1.1579   -1.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   -0.7029    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.3714    0.1424 N   1  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    0.9305   -0.5642 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9876    0.0340    0.1800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4339    0.7798    0.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8408   -0.6941    0.0518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7695   -1.5526    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    0.1327   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    0.6653   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.3513    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.3717   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -0.8150    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -1.3267    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -2.6102    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -1.9487    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    1.1575   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -0.1906   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    2.8284   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    1.2188    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -0.6115   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373   -0.6263   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  ISO  1   5  15
M  END
> <PUBCHEM_COMPOUND_CID>
46780626

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
18 0.36
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.9
6 0.28
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
02C9D0D200000001

> <PUBCHEM_MMFF94_ENERGY>
16.9212

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.838

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10084586904943631845
13024252 1 17240771635652827054
137420 1 14132719707417480437
14128692 85 18198335354563345455
16945 1 18189606314618145527
18185500 45 18409446964442812583
21040471 1 18193567661633908168
23552423 10 17755873256857715060
241688 4 18409161108473061064
2748010 2 17470172917091116430
369184 2 18113901546074182754
5084963 1 18410568479251297554
54338 74 18334849537130888592

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.19
1.83
0.96
2.26
0.5
0.01
-0.85
-0.15
-0.27
0.08
-0.46
0.01
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.222

> <PUBCHEM_SHAPE_VOLUME>
115.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$