66633409
  -OEChem-06042102513D

 24 24  0     0  0  0  0  0  0999 V2000
   -3.0951    0.3039   -0.3898 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.2727    0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131    0.8923    0.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4122    1.4170   -1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260   -0.8298   -1.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.5325    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197   -0.6258    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.2610    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -1.2388   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -0.3584    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    0.3481    1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -1.1518   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526    0.4211   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    1.3664   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -1.6154   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9290   -0.5685    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.8175    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -1.8616   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    0.9684    2.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -1.7190   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047    0.3885   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    2.0861   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188    1.4400    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979    1.2890   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66633409

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
10
6
9
12
2
11
3
7
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 1.67
10 0.08
11 -0.15
12 -0.15
13 -0.29
14 -0.3
17 0.15
18 0.15
19 0.15
2 -0.27
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
3 -0.68
4 -0.65
5 -0.65
6 -0.14
7 0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
03F8BEC100000001

> <PUBCHEM_MMFF94_ENERGY>
29.0932

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16559034904411746200
11132069 177 14996281422677418826
11206711 2 17489029258203287424
11401426 45 17275096207055649410
11543360 7 18408884070387510094
11769659 78 12607401074983520100
12032990 46 16056880260078001638
12119455 92 17603580855310236674
12251169 10 12757157891301593264
12670546 177 17917711361445945380
13675066 3 14490189401671882994
13705890 14 13686299071889548594
13760787 5 17917162619291850722
14350558 41 12247682686245495336
14911166 2 17489872643856666002
14943859 89 17748826328032239602
14993402 34 16773799199203196942
15209294 21 15863784011081163140
16945 1 17632858611952942002
17834072 8 15698000708807748977
17862501 102 12757441582724288265
18186145 218 17632568357730515576
19026448 4 17749400264723371090
19026448 5 18186512202998420090
20645476 183 18341049726566776702
20645477 56 17530973496456821738
20671657 53 16702302356190335298
20871999 31 18131067198689924270
21119208 17 15554445180534390297
21293036 1 17917713517540444610
22485316 2 11455879261252471438
22854114 59 15140961751023751572
22926399 37 18272941530818811312
23114952 82 18055924199131050246
23382010 3 18200871885244965106
23402539 116 17603866732433298867
23402655 69 17846501396061888113
23557571 272 17896622710918323587
23559900 14 17417813976831262050
2748010 2 17272839060118580402
4047638 21 17676493826128117530
42 15 8358264735085886716
449060 23 14908176439199373076
449060 50 16588026809627339746
4990 188 16917351441668032716

> <PUBCHEM_SHAPE_MULTIPOLES>
268.49
8.22
1.25
1.24
1.3
0.18
0.16
-1.68
3.88
-0.1
0.01
0.17
-0.32
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
538.955

> <PUBCHEM_SHAPE_VOLUME>
158.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
