51038521
  -OEChem-05122406343D

 16 15  0     1  0  0  0  0  0999 V2000
   -0.6469   -1.7142   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -0.2103    1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -0.6641    0.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -0.2454   -1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    1.7661   -0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    0.6710   -0.3754 C   1  0  1  0  0  0  0  0  0  0  0  0
    0.5827    0.9058    0.4656 C   1  0  1  0  0  0  0  0  0  0  0  0
   -1.4051   -0.6067    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    0.0978   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499    0.6185   -1.4457 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.8944    1.9567    0.4241 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.3834    0.6501    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    1.6503   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909    2.6498   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -2.5368    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -0.7375    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  ISO  4   6  13   7  13  10   2  11   2
M  END
> <PUBCHEM_COMPOUND_CID>
51038521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
21
7
22
11
2
13
6
9
17
8
15
18
20
4
12
10
5
3
16
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
030AC93900000001

> <PUBCHEM_MMFF94_ENERGY>
6.475

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 17167862001686678502
16714656 1 18409175432341759471
18185500 45 18046625886818951398
20645464 45 17989480814659643354
20711978 78 16414932845929504318
21040471 1 18121499050978680653
23552423 10 17968944080504675522
24536 1 17775287166292439720
29004967 10 17489871548529242264
369184 2 15482952756816080923
5084963 1 18059027119565234119

> <PUBCHEM_SHAPE_MULTIPOLES>
156.76
3.23
1.41
0.86
0.67
0.11
-0.05
-0.41
0.42
-0.8
-0.06
0.45
-0.03
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.553

> <PUBCHEM_SHAPE_VOLUME>
95.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$