5853
  -OEChem-05201317193D

 20 19  0     1  0  0  0  0  0999 V2000
    3.2288    0.6477    0.9240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -1.6782    1.1937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -0.7081   -1.4454 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.0717   -0.4660 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    1.1667   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -1.1894    0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083    1.8868   -0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -0.2745   -1.9251 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.6963    0.2449 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8189   -0.1963    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    1.5051    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -1.9277    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    1.0059    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    1.6160   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018    1.9931    1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801    2.2036    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    0.6181    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -2.4171   -0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.2686    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -2.6899    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  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
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5853

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
4
2
9
5
10
6
8
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 0.87
11 0.28
12 0.28
14 0.4
2 -0.29
3 -0.29
4 1.24
5 -0.55
6 -0.55
7 -0.68
8 -0.7
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 acceptor
1 7 donor
1 8 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000016DD00000003

> <PUBCHEM_MMFF94_ENERGY>
14.7207

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
12382932 28 18335692811141660784
12423570 1 9956296004142142822
12524768 44 18129094533343550116
12932764 1 17385435497706736536
14648413 74 17774449286987327864
15775835 57 17894905217889351618
16945 1 18113907030605124861
20201158 50 18042668675851660571
20645464 45 18343299228219023856
20653085 51 16916228745770090617
20653091 64 18262800790841803792
20715346 28 17775012283968975316
23235687 12 16732984197987961350
23526113 38 17199974157856816838
23552423 10 18188214328686601991
3248919 1 18343577439099879620
5084963 1 17560538273158799303
68250623 7 18052853434805722261

> <PUBCHEM_SHAPE_MULTIPOLES>
232.94
4.27
1.94
1.45
0.44
0.15
0.4
-0.15
-1
-0.89
-0.45
0.35
0.23
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.057

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$