2244
  -OEChem-10252612313D

 21 21  0     0  0  0  0  0  0999 V2000
    1.1788   -0.4626   -0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    2.9208    0.4046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7303    2.2477   -1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6041   -0.4844    1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -0.4983   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    0.6796   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -1.7343   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527    0.6214    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -1.7925   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -0.6146    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424    1.9802   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -0.4599    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -0.4196    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -2.6561   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    1.5205    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -2.7547    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9529   -0.6602    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804   -1.3018   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661   -0.4227    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.4949   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    3.7965    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2244

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
10
3
15
17
13
5
16
7
14
9
8
4
18
6
12
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.15
11 0.63
12 0.66
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.65
21 0.5
3 -0.57
4 -0.57
5 0.08
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000008C400000001

> <PUBCHEM_MMFF94_ENERGY>
39.5952

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265615372930943622
100427 49 16967750034970055351
12138202 97 18271247217817981012
12423570 1 16692715976000295083
12524768 44 16753525617747228747
12716758 59 18341332292274886536
13024252 1 17968377969333732145
14181834 199 17830728755827362645
14614273 12 18262232214645093005
15207287 21 17703787037639964108
15775835 57 18340488876329928641
16945 1 18271533103414939405
193761 8 17907860604865584321
20645476 183 17677348215414174190
20871998 184 18198632231250704846
21040471 1 18411412921197846465
21501502 16 18123463883164380929
23402539 116 18271795865171824860
23419403 2 13539898140662769886
23552423 10 18048876295495619569
23559900 14 18272369794190581304
241688 4 16179044415907240795
257057 1 17478316999871287486
2748010 2 18339085878070479087
305870 269 18263645056784260212
528862 383 18117272558388284091
53812653 8 18410289211719108569
7364860 26 17910392788380644719
81228 2 18050568744116491203

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
3.86
2.45
0.89
1.95
1.58
0.15
-1.85
0.38
-0.61
-0.02
0.29
0.01
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.037

> <PUBCHEM_SHAPE_VOLUME>
136

> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$