5816
  -OEChem-04262407583D

 26 26  0     1  0  0  0  0  0999 V2000
    1.7394   -2.1169   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    1.0781   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    0.5842    0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.0243    0.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787   -1.1447   -0.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2684   -0.6866    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    0.0193   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.0099   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.9343    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849    0.4191   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.5053    1.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3696    0.1713    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    2.1013    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -1.6511    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.4742   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -0.3931   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    0.1801   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -1.4598    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    0.5888    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571   -0.7050    2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -2.4067   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862    2.6124   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5925    1.7346    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    2.8441    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008    1.2997   -1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    0.3259    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5816

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
10
12
2
6
9
11
13
7
4
8
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.08
11 -0.15
12 0.08
13 0.27
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.15
21 0.4
25 0.45
26 0.45
3 -0.53
4 -0.9
5 0.42
6 -0.14
7 0.27
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10

> <PUBCHEM_CONFORMER_ID>
000016B800000003

> <PUBCHEM_MMFF94_ENERGY>
26.6917

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17313114054905493339
11031198 65 18202009840919201376
11543360 7 18129647644006866541
12251169 10 16660921183828107636
12932764 1 18187649054966398251
15310529 11 17703512099645773187
15775835 57 17632581586520236304
16945 1 18197209261256581695
17846911 113 17385720305451559217
19786989 88 18342170064052789574
20645464 45 18113899355450983850
20645476 183 16917350320586662269
20871999 31 14548729672814919117
21040471 1 16661493874593315495
21524375 3 18267576000290842090
21639500 275 18201430394144173552
21947302 44 18410011009728900232
23211744 41 18187359922078673690
23419403 2 11160140466619490399
23552423 10 16056329297288613799
25610 171 17240777189024630313
27216 239 17903914805621163448
2748010 2 16589708925406372211
369184 2 18040432187601303059
4072396 5 15791725292241936153
5084963 1 17532952514197015407
77492 1 16845292709274023050

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
5.22
1.64
1.38
1.32
0.02
-0.13
2.91
0.87
1.31
-0.18
-0.51
-0.04
1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.152

> <PUBCHEM_SHAPE_VOLUME>
142.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$