1005
  -OEChem-06201308263D

 15 14  0     0  0  0  0  0  0999 V2000
    1.7849   -0.0705   -0.0813 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -0.5324   -0.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755   -1.4796    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    0.5617    1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.8099   -1.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -1.5730   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754    0.4469    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946    0.3683   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.2223   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    1.6910    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    2.1580    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    2.3802    0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -2.0163   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    1.4887    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450   -1.9503   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1005

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2
11
7
10
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 1.51
10 -0.3
11 0.15
12 0.15
13 0.5
14 0.5
15 0.5
2 -0.35
3 -0.77
4 -0.77
5 -0.7
6 -0.65
7 -0.57
8 0.09
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 6 7 9 anion
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000003ED00000001

> <PUBCHEM_MMFF94_ENERGY>
-14.2715

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270109244568126097
12897270 3 18337684091081919892
12932741 1 17632581586393258789
12932764 1 17988927803197351767
23235687 12 17676197004922060999
23552333 60 17748545948293613040
23552423 10 18187366514779645946
29004967 10 18342454889114404297
3248919 1 18186795919995297891
5084963 1 18336548192464760208

> <PUBCHEM_SHAPE_MULTIPOLES>
174.43
4.23
1.44
0.85
0.7
0.06
0.07
0.79
-0.04
0.06
-0.03
-0.61
-0.2
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
325.09

> <PUBCHEM_SHAPE_VOLUME>
109.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$