16124
  -OEChem-05082408203D

 15 14  0     0  0  0  0  0  0999 V2000
    1.6360    0.0423   -0.1202 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -0.0749   -0.0471 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -1.4954    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    0.8829    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    1.0105    1.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    0.4453   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7877    0.3806   -1.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -1.5067    0.3747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    0.3155   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    1.3749   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -0.2501   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596   -1.8984    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    0.9192    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023    0.9825    1.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137    0.3133   -0.9053 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  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16124

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 1.24
12 0.5
13 0.5
14 0.5
15 0.5
2 1.24
3 -0.77
4 -0.77
5 -0.77
6 -0.77
7 -0.7
8 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 3 4 7 anion
4 2 5 6 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00003EFC00000001

> <PUBCHEM_MMFF94_ENERGY>
-53.7439

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.67

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18187088381524615420
12932741 1 18272647999568012541
12932764 1 18272925025354198093
20653085 51 17605268480951834341
23235687 12 17241031167646949358
24536 1 18413672426172304609
29004967 10 16950860144987851316
3248919 1 18343026579600514694
5084963 1 18265343974031885982

> <PUBCHEM_SHAPE_MULTIPOLES>
157.7
3.72
1.21
1.17
0.16
0.58
-0.37
-0.41
0.57
-0.1
0.04
-0.01
-0.35
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
264.159

> <PUBCHEM_SHAPE_VOLUME>
107.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$