514186
  -OEChem-06042102423D

 28 28  0     1  0  0  0  0  0999 V2000
    3.7443   -0.5702   -0.3830 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242    0.5291    0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356   -1.9994   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4593   -1.5204    0.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077   -0.5522    0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -1.8873   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -0.0466   -1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    0.7626   -1.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    1.1654    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    0.2397   -0.6712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0762    0.9946    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372    0.0687    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    1.7684   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -0.0880    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    1.6116   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    0.6835    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -1.1595   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    1.0056    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    2.2174    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    0.1678   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709   -0.5347    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    2.4922   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -0.8113    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    2.2168   -0.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518    1.6872   -1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1152    0.8989   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -2.9038   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7033    0.3440    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
514186

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
18
23
16
13
22
17
34
24
6
28
21
11
15
9
31
25
33
14
19
29
32
12
5
8
2
10
20
7
26
3
27
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.67
10 0.33
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.66
2 -0.27
21 0.15
22 0.15
23 0.15
24 0.15
25 0.36
26 0.36
27 0.5
28 0.5
3 -0.65
4 -0.57
5 -0.68
6 -0.65
7 -0.65
8 -0.99
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 3 4 17 anion
4 1 5 6 7 anion
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0007D88A00000001

> <PUBCHEM_MMFF94_ENERGY>
32.0812

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.864

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18333452057883841613
10751810 167 18040994055544608605
11543360 7 18187089472393820756
11769659 78 18130784555539897280
11796584 16 17632572743366839695
12119455 92 13262396661556755936
12251169 10 12319443403211214808
12346645 44 9655580707616540056
124424 183 16558747893422924185
12596602 18 13038895647133795574
12644460 14 15482095185428822176
12670546 177 17749113313399243702
12892183 10 12175615179006213292
13296908 3 18339636841086922305
13705890 14 18412543232273654304
14123255 352 9079114449338992978
14350558 41 18130793390292880292
14911166 2 17676206857714538768
15209294 21 10015866470261230096
17834072 8 18335975411853496533
17834074 16 18273494567824085566
18186145 218 17458615752993205229
18915474 69 18260832575007760406
193927 3 18131081445170044607
19862831 5 17749108876508291457
200 152 18202563969215538144
20281475 54 18339649949269016016
20374829 77 18335978697086635962
20432913 95 16200432459582439732
20645477 70 17561071518970695573
20671657 53 18410859888245212489
20871999 31 18186799175796636791
21634736 98 18188772867508514125
221490 88 18190466145474454387
22485316 2 18411699846820494912
231179 274 12107786311326563676
23379529 103 17974580392042279915
23382010 3 16805609212876969352
23402539 116 17748825194588206140
23402655 69 17749667389776554156
23557571 272 18201433611170176000
23559900 14 18271514390554102824
2748010 2 17315654042624810992
2838139 119 13623529078178121326
4921388 177 16732995249097388315
4990 188 18113899355451081136
633830 44 16660368047489770896

> <PUBCHEM_SHAPE_MULTIPOLES>
313.5
9.11
1.77
1.15
2.05
0.35
0.01
3.82
2.39
-0.75
0.17
0.28
-0.05
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.867

> <PUBCHEM_SHAPE_VOLUME>
182.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
