59092811
  -OEChem-05082423253D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.2207   -0.0577   -0.0125 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916   -0.7222    1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    1.3062    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -0.9881   -1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.1376   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766    0.0171   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    0.2009   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    1.2081    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -0.9933   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    1.1479    0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7426   -1.0536   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.3348   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -0.7195    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -0.8181    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    2.0956    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -1.8368   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683    1.9900    0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335   -1.9472   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730    2.2323   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    1.5777   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3822    1.0788   -1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -1.5020    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469   -1.7160    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216    0.0466    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024   -0.8993    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553   -0.8304    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59092811

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.15
11 -0.15
12 0.14
13 -0.29
14 0.14
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.68
22 0.15
26 0.5
3 -0.65
4 -0.65
5 0.03
6 -0.01
7 -0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0385AF4B00000001

> <PUBCHEM_MMFF94_ENERGY>
30.5639

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342168964720574879
10130415 120 18411696599861967128
11132069 177 17917993858250111382
11401426 45 18059566971284816261
11543360 7 16081380694896520318
12032990 46 18343308054334748990
12119455 92 15913037699715245196
124424 183 18334289860222063049
13296908 3 17603590754555524968
13675066 3 18412258428834302914
13690532 89 18412538825415591030
13705890 14 17095246942658632074
13760787 19 18041003950722146570
13760787 5 18409450314427639357
14289901 80 17531539800563644337
14325111 11 18412545422448447405
15309172 13 18060706086938098871
16945 1 17847067678872988197
18186145 218 16732980933638905312
19026448 4 16877941671825890172
19026448 5 17676775330858466820
19422 9 18259988196979260336
200 152 18408598154282564570
20279233 1 17346878927265212309
20281475 54 18337672022055090751
20645476 183 18190473838172513854
20645477 70 17967533467558685546
21501925 9 18410288095623535048
23402539 116 18059845147837433100
23463225 33 18411699855383951886
23559900 14 17530684329647429576
26918003 58 18113617867615803690
2748010 2 17842008688450474941
42 15 18341608188421466994
5104073 3 18411701010345156897
53655031 270 18341610374143024314

> <PUBCHEM_SHAPE_MULTIPOLES>
274.35
8.31
1.37
0.97
2.05
0.23
0.05
-1.23
1.03
0.09
-0.09
-0.2
-0.11
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.873

> <PUBCHEM_SHAPE_VOLUME>
161.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$