12594
  -OEChem-06042102343D

 53 56  0     1  0  0  0  0  0999 V2000
    5.6954   -0.5661    0.1744 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2495    0.5489    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    0.7382    0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778    0.0533   -0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -1.0510    1.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   -1.4610   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.5944    0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6936   -0.6916   -0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1099   -0.8305    0.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9934    0.3829   -0.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4179    0.8146   -0.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9569    1.8446    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    1.5949    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596   -2.0365   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -1.9227    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -0.5024   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    1.8480    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128   -0.1490    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3413   -1.6684    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -1.7034   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.6576   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    1.3478   -1.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -0.4094   -0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    1.9628    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    0.6041    0.4413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9237    0.4053    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -0.6142   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -0.8826    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9801    2.2216   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    2.6540    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.4447    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    2.4892    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -2.9690    0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -2.1728   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519   -2.7598   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -2.2344    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    1.5728    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    2.8431    0.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -2.0260    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1463   -2.0419   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -2.6019   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638    0.8562   -2.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945   -0.1746   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    1.5327   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    1.4078   -2.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    0.7059   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    2.3594   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267   -1.4025   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -0.1581   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    2.4039   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    2.6575    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644    0.2501    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    0.6649   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 18  2  0  0  0  0
  3 25  1  0  0  0  0
  4 53  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12594

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.67
10 0.06
11 0.14
15 0.14
16 -0.28
18 0.45
19 0.06
2 -0.57
20 -0.29
23 0.14
25 0.28
3 -0.46
4 -0.68
41 0.15
5 -0.65
53 0.5
6 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
4 1 4 5 6 anion
5 9 10 14 18 19 rings
6 11 16 17 23 24 25 rings
6 7 8 11 15 16 20 rings
6 7 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000313200000001

> <PUBCHEM_MMFF94_ENERGY>
64.1368

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18343292686936385867
11315181 36 18408606971782091921
11578080 2 16952516997663819367
12011746 2 18410007724021026300
12166972 35 18041000678036571925
12236239 1 18040436606995997937
12403259 226 18340762762484808929
12403259 415 18335411383294052309
12403260 363 18341894147069870921
12516196 113 18130787863081472712
12616971 3 17560797775035448365
12838862 33 18339910538379026281
13140716 1 18267585891331726851
13288520 33 18409449198121309541
13533116 47 15410622441768004430
13862211 1 18410851079293532174
14251764 18 18410011070243524986
14341114 176 18412830208818641072
15042514 8 18267024049728339755
15183329 4 18410291406769195682
15196674 1 18340487875903001593
15209289 33 18411982463857462738
15788980 27 17385723590726851549
17349148 13 18260550043189364197
1813 80 17385999598659009900
18222031 100 17603863425239993772
18927931 339 18272091608557153655
19141452 34 18273212036475571398
200 152 17632857525109697633
20028762 73 18129940190698006487
21033648 29 18336811061886445873
21130935 74 17988926673531938170
21150785 3 16805329915917948798
21236236 1 18343022151204805017
21267235 1 18410581707750764163
21279426 13 18268713797088419838
21682296 61 17916876699129795926
21709351 56 18260822731064005285
23402539 116 18131629010962009885
23522609 53 18118996708543504300
23559900 14 18341889723042481704
26918003 58 18272653459051817929
3004659 81 18334579049566731340
335352 9 18412545427196978653
350125 39 18411421721580924856
3545911 37 18409449181147077727
392239 28 18272379702205126729
4073 2 18115311223361088986
4214541 1 18411982459858134953
4340502 62 14261357972157502500
465052 167 18334296474693368562
5104073 3 18341897458431361873
59755656 215 18336826403514349879
6138700 20 18410013200426491258
9709674 26 18267589185450368883

> <PUBCHEM_SHAPE_MULTIPOLES>
488.99
14.36
2.09
1.05
11.19
0.06
0.27
3.58
-2.26
-0.64
-0.1
-0.01
-0.19
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1032.79

> <PUBCHEM_SHAPE_VOLUME>
277.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
