20755
  -OEChem-05072411483D

 28 28  0     1  0  0  0  0  0999 V2000
    1.9389   -2.0453   -0.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -1.0735    1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    1.3110    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    0.4333   -0.8868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4110    0.2172   -0.6801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9064    2.7269   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    1.1462    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -0.5849   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -1.0029    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2766   -0.4269   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.5748    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176    0.8739   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424    0.8375   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.5182   -1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    2.8198   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315    3.3370   -0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770    3.1548    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    1.8811    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    0.1728    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    1.3416    2.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865   -1.5936   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -2.8680   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -1.3387    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9406   -1.7726   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -2.4991    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.7580   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    1.1912    0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.6825   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20755

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.28
11 0.14
12 0.14
13 0.1
14 0.1
2 -0.57
21 0.15
22 0.5
3 -0.19
4 -0.06
5 -0.1
6 0.09
7 0.09
8 -0.19
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
3 10 11 12 hydrophobe
3 3 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0000511300000001

> <PUBCHEM_MMFF94_ENERGY>
27.5261

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18262799545353872973
10922049 32 17685784914078994172
12423570 1 13018065854770114492
12932764 1 17916590993720580903
14128692 85 18260841362241881342
14648413 74 18335421304968991461
14817 1 15228582751832827112
16945 1 18339929340869992629
17841504 4 18408604794507713067
17990270 104 18410578404831437679
19973954 147 18410295856550655445
20511035 2 18202558484547868141
20645477 70 18265894842860125343
20653091 64 18411143575208851225
20711983 138 18055918679892729238
20711985 344 17834678197304732158
20871998 22 18339645538221733830
21524375 3 17618223248572074381
23552423 10 18263648527418346989
2748010 2 18341326682725727878
305870 269 18123178271570090536
5084963 1 17626957726172470733
528862 383 18266453402628326526
7364860 26 18339647866004207589
74978 22 18335420166986956021
81228 2 17908422459338607592

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.9
2.27
1.1
3.76
0.5
-0.32
-1.27
-0.29
-1.13
0.13
-0.4
0.03
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.881

> <PUBCHEM_SHAPE_VOLUME>
141.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$