440873
  -OEChem-06042102413D

 15 14  0     1  0  0  0  0  0999 V2000
   -1.8942   -1.0936    0.4152 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.3601    0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.0333   -1.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    0.6461    0.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5953    0.1653   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    2.0141   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.3386   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    0.6980    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269    0.0516   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.8685    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    1.9776   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    2.7549    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    2.3660    0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -1.7517    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.9920    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440873

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
14 0.4
15 0.5
2 -0.65
3 -0.57
4 0.06
5 0.28
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006BA2900000001

> <PUBCHEM_MMFF94_ENERGY>
6.6684

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9439400220473429793
16714656 1 17761803683249337021
21040471 1 17327743898731769572
23552449 11 18191305077473834443
24536 1 18272379680403118617
29004967 10 18342178868777853507
5943 1 16044577751491871108

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
2.03
1.59
0.84
0.27
0.85
0.08
-0.8
-0.33
0.14
0.18
-0.23
-0.14
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.856

> <PUBCHEM_SHAPE_VOLUME>
80.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
