446987
  -OEChem-09042101183D

 15 15  0     1  0  0  0  0  0999 V2000
    1.0624    0.1655   -0.0159 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -1.2638    0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.8013   -0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.1310    1.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    1.5024   -0.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.7307   -0.6917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7226   -0.1173   -0.4770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8927    1.1142    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096   -1.2813   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734   -0.2466   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.2653    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3860    1.0822    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    1.9907   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -0.4828   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    0.6350    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446987

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.35
10 0.1
14 0.5
15 0.5
2 -0.3
3 -0.77
4 -0.77
5 -0.7
6 -0.06
7 -0.05
8 0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006D20B00000001

> <PUBCHEM_MMFF94_ENERGY>
-15.7287

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.406

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18192152598827415020
20096714 4 18335140907754466757
207724 885 18262525766789712748
21040471 1 18272087150175417205
23552423 10 18335700593385231975
24536 1 18265881622259106991
29004967 10 18334581235114351658
5084963 1 18343298137508353141

> <PUBCHEM_SHAPE_MULTIPOLES>
145.01
2.61
1.3
1.01
0.19
0.14
0.27
0.02
-0.06
-0.17
-0.12
0.21
0.14
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
263.027

> <PUBCHEM_SHAPE_VOLUME>
93.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$