51382054
  -OEChem-04262419163D

 32 31  0     1  0  0  0  0  0999 V2000
    1.3460   -2.2654    0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -1.1786   -1.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    0.1683    0.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2429    0.1874    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785    0.1649   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    1.3656   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508    0.2532    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    0.2213    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5429   -1.1346   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3401    2.7580   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513   -0.9030    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    0.3628   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.6822    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    1.0687    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0953    1.0090   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455   -0.7456   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    1.2799   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    1.3023   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    1.1782    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.1086    2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213    0.2255    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -0.6509    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    2.9162    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    2.9407    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    3.5144   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818   -1.8690    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.8874    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -0.8402    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6771   -0.5342   -1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    0.4877   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4704    1.2259   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -3.0725   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51382054

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
3 0.06
32 0.5
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
3 7 11 12 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0310072600000001

> <PUBCHEM_MMFF94_ENERGY>
21.2076

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.591

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18339347630910944096
107287 299 18194134120770834721
12326174 3 18259984885786465088
12725867 57 18265886974052166772
12932741 1 18113902667382393869
12932764 1 17530689814220335921
14648413 74 18334576841368277497
16945 1 18411138047622825441
20201158 50 18334850602525423067
20279233 1 18334007285913254731
20339313 130 18199767880696275605
20645477 70 18343864416409822759
20653091 64 18200888278881829090
20708731 107 18269853019598692444
20711985 344 17621330034713714854
21524375 3 17613163279013165732
230 275 18343580767504192929
23552423 10 18342179955689337945
3248919 1 18412823599396605617
6049 1 18114192934262823393
8030462 33 17561088020667433409
81228 2 17691409607412648544

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.97
2.04
1.29
5.76
0.54
0
0.07
0.21
-1.7
0.22
-0.26
-0.25
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.185

> <PUBCHEM_SHAPE_VOLUME>
148.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$