6683
  -OEChem-04012403073D

 27 29  0     0  0  0  0  0  0999 V2000
    2.2361    2.5115    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -2.9889    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338    2.6368   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -2.6885   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    0.9235   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.5620   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.8296   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    0.7733   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -0.6183   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    1.4144   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6468   -1.4706   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673    1.1571    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -1.6262   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    0.3595    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886    1.5699   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204   -1.2134    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -1.0292    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    0.9728    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652   -0.4159    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8272    2.6548   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -2.2935    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -1.6387    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    1.5914    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -0.8783    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9678   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -3.3446    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    1.8909   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6683

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.53
10 0.4
11 0.4
12 0.08
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
26 0.45
27 0.45
3 -0.57
4 -0.57
5 -0.53
6 0.09
7 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
6 6 7 12 13 14 17 rings
6 6 7 8 9 10 11 rings
6 8 9 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
30

> <PUBCHEM_CONFORMER_ID>
00001A1B00000001

> <PUBCHEM_MMFF94_ENERGY>
59.5335

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.643

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17618222806417633899
10608611 8 18408882906546285877
10616163 171 18339081609000029167
10967382 1 18410575067483222726
10980938 120 18409730646911543530
11132069 177 18412257341796107385
11471102 20 18410570669441993030
12011746 2 18410857654946173228
13140716 1 18194399128663435296
13221675 6 18410575093263608526
13380535 76 18409729586096968834
138480 1 18050285860628488002
13897977 150 18410571769238567749
14790565 3 18338247066916778564
15196674 1 18410573963692477895
15230672 131 13434922753982352643
15442244 35 18123470475342977435
15536298 74 18343021056035370358
16945 1 18410292518944159558
18186145 218 18342182111578369245
193761 8 17762055845116248965
19591789 44 18338801229123804463
200 152 18131061654630696669
20510252 161 18272090469979740385
20645477 70 18340482254075777967
20739085 24 18048626757811832849
21267235 1 18410865373076510095
21421861 104 17897723158801361538
21501502 16 18267585714942441179
221490 88 18337118860311401883
2334 1 18410855460465817379
23402539 116 18343293794927139030
23463225 33 18409449159202768829
23559900 14 18341328873739537534
238 59 17829847085199491709
2748010 2 18410013208778581319
335352 9 17906453221339115389
34934 24 18411411800411900639
350125 39 18121505918652304089
5104073 3 18410292484415526171
53812653 166 18341891904711625816
69090 78 18412822512495572911
7364860 26 18341332184900937918
9709674 26 18411142441401243183

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
6.82
2.75
0.59
1.47
0.44
0
-0.96
0
-0.86
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
825.405

> <PUBCHEM_SHAPE_VOLUME>
185.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$