53916591
  -OEChem-06042102513D

 21 20  0     0  0  0  0  0  0999 V2000
    4.1386    0.6013    0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -1.1014   -0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -1.2250    0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    1.0047    0.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.3930   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.4163    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    0.0950   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8841    1.4740   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427   -0.6055    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -0.1243    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -0.1420    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.3836   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -1.4454   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    0.3956    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.4578   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    2.2256   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    1.5595   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    1.7244   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539   -1.6157    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    0.2441    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -0.9776    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  3  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53916591

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
21
20
18
28
22
5
27
3
2
26
25
9
16
29
6
4
17
24
8
23
12
14
7
15
19
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.66
11 0.71
19 0.15
2 -0.57
20 0.5
21 0.5
3 -0.65
4 -0.57
5 0.14
6 0.06
7 -0.28
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 1 2 10 anion
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0336B3AF00000001

> <PUBCHEM_MMFF94_ENERGY>
17.4849

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.637

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18412546513380501683
11132069 177 18334857199405421973
12032990 46 18333737930965033591
12251169 10 18272368727935865934
12932764 1 18201144491209070774
14325111 11 18273215296112811262
15775835 57 11671791455026462669
177051 138 18334580156676705262
190213 19 18335138700004061439
20281407 28 18259707782885871538
20645477 70 12540687111830880480
20711985 327 18040441013859355925
21119208 17 12540688232405751298
21293036 1 8214138555824769028
21501925 9 18335421321958553847
22485316 2 18334009488672314802
23402539 116 17822281392817275342
449060 50 17988641951796692104

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
7.44
1.17
0.81
2.02
0.2
-0.03
-1.19
1.62
-0.55
-0.17
0.24
0.1
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.751

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
