58817179
  -OEChem-05062416503D

 31 31  0     0  0  0  0  0  0999 V2000
    3.2838    0.0900    0.0669 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437   -1.4788    0.0836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.6652   -1.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.6775    1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -0.0215   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -1.2976    0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    1.2308    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459    0.0054   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    0.0205   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071    0.0156    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.5845   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    2.5362   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401    0.0553   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    0.0454   -1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    0.0404    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632   -0.0258   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1344   -1.3330    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476   -1.2690    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4918    1.1629    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818    1.2716    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    0.0116   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    0.0029    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -2.5786   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -2.7349   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -3.4451    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854    2.7247   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397    2.5260   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    3.3764    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    0.0501   -2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611    0.0403    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -1.6310    0.1267 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 13  1  0  0  0  0
  2 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  2  0  0  0  0
 10 22  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58817179

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.49
10 -0.15
13 -0.01
14 -0.15
15 -0.15
2 -0.68
21 0.15
22 0.15
29 0.15
3 -0.65
30 0.15
31 0.5
4 -0.65
5 0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 8 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
03817A9B00000001

> <PUBCHEM_MMFF94_ENERGY>
23.1049

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17822283565886260260
11543360 7 18336836397850396140
11769659 78 18408881866953463450
12138202 97 18200872881830222333
12173636 292 18338227177006704469
124424 183 17774715364231852337
12500047 106 18339921507092296127
12932764 1 17847056709711059214
13296908 3 17632858641922468514
13296909 8 18335416872631170925
13581323 91 18336269032544169279
13583140 156 18131339817691717402
13675066 3 17917423212306295114
13760787 19 18410863152631120230
13760787 5 15482676783871954544
14289901 80 18337112362236327608
15309172 13 16225767397925144081
15653759 3 18130787888624338715
16945 1 18340484564377675911
1741750 31 18268150855857120017
17844478 74 17632019744615227009
18186145 218 17704357671268843600
18534176 82 18202565060248143785
19026448 4 18272650147336458120
19026448 5 18260551129974339092
19422 9 18187366532170388350
200 152 16660909075940708387
20281475 54 18113615677462226130
20645477 56 18340493270619575057
20645477 70 16558753373690138500
21061003 4 16773245097024908563
21339142 149 18114185263187300745
22094290 60 18411703218211391335
22112679 90 17895487993849733085
23402539 116 17095511912244933206
23493267 7 18059581243471703619
23557571 272 18201452375781786221
23559900 14 18272650100550909786
2748010 2 15624563162956962456
3286 77 18188477095007538424
633830 44 16878231878734968034
77492 1 17676207987269487733

> <PUBCHEM_SHAPE_MULTIPOLES>
294.93
7.26
1.9
1.21
3.98
0.21
0.04
0.03
-0.45
-2.65
0.1
0.6
-0.12
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.853

> <PUBCHEM_SHAPE_VOLUME>
177.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$