60032799
  -OEChem-05042422383D

 31 30  0     1  0  0  0  0  0999 V2000
    0.5580    1.6700    1.2696 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3791    2.3067   -0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -0.7216   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -0.0119   -0.4333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7541   -0.7360    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    0.0547   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -0.7243    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -2.1800   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -0.1264   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    1.4672    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -0.8210    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -0.1774   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -0.0141   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -1.7805   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -0.7523    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352    0.1098   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    1.0784   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -0.4370   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -1.1365    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -1.3580    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    0.2603    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -2.8218   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189   -2.6075   -0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -2.2406   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    0.9333   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -0.1676   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3154   -1.8809    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474   -0.7723    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534    0.8766    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4677   -0.6889    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.2366   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  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
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 12  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  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
60032799

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
26
7
23
16
8
17
30
27
28
10
22
29
11
19
20
25
6
14
21
18
4
2
13
12
3
9
15
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
10 0.91
2 -0.9
4 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0394071F00000001

> <PUBCHEM_MMFF94_ENERGY>
27.29

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18187360996015579195
10219947 1 18060142037335925855
12725867 57 18342175557242069148
12932764 1 17458614662493505095
13922767 16 18341887502992496577
14252887 29 18411142419852410995
14648413 74 17970918988266732265
14993402 34 18131078146577262623
15477762 27 18411983585287389647
15501101 241 18060131024997444410
161256 15 18410849975592523148
16945 1 18058997454252520298
20201158 50 18408046216778582843
20339313 130 18334583451401878957
20559304 39 18130794490242234705
20645477 70 18335980982521388647
20653091 64 18335988665568716505
20708731 107 18337680835512416791
20711985 344 17973449793081544442
20820808 20 17676778689844782252
20871998 22 18339078177183866662
21524375 3 17396698061245090901
23526113 38 17968101914795958883
23552333 60 17895194368410509146
2748010 2 18197208144580779286
7364860 26 18268994361321352517
81228 2 18120096074152162217

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.73
1.9
1.05
7.78
0.61
-0.3
-1.92
0.3
-1.01
0.22
-0.59
0.11
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.747

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$