5317448
  -OEChem-12282219403D

 25 25  0     1  0  0  0  0  0999 V2000
    0.4248   -1.2954    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983    2.2540   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    1.5619    1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -2.0508   -0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    0.1904   -0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -0.0975    0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    0.9340   -0.5448 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6255    0.9478   -0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6194   -0.0062    0.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1728   -0.4855   -0.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9670   -1.3979    0.4109 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6350   -0.5548    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.6124   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    1.5708   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    0.4124    1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -0.9165   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -2.0163    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -1.5915    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -0.1633    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -0.7500    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -0.4937   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    2.5614    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    1.7819    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -3.0078   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -0.2191   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317448

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.36
21 0.36
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.99
7 0.28
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 cation
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0051234800000001

> <PUBCHEM_MMFF94_ENERGY>
24.0486

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.954

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336257955776066509
12423570 1 8026247570820275497
12716758 59 18340485548157327674
13024252 1 17313110764865735490
14128692 85 18267031733197277604
14993402 34 18341611533963659375
161256 15 18339354283435587672
16945 1 18410566288591194714
18185500 45 18192992840575600943
193761 8 17542796751101332355
20871998 184 18341341062376779847
21040471 1 18192421974912901216
21501502 16 18125152981826701960
23402655 69 18120354490462564317
23552423 10 18044938128001550606
2748010 2 18121776402839372199
29004967 10 17489592246885085050
369184 2 18410573968351481090
5084963 1 18411138030442982305
528886 8 17967816088901001130

> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
3.59
1.91
0.85
1.7
0.21
0.04
-0.11
-0.38
-0.76
-0.12
0.07
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
423.469

> <PUBCHEM_SHAPE_VOLUME>
123

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$