54445
  -OEChem-05092408273D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.3417    2.4055   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.2585    1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    1.3167    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -1.5308   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -1.0368    0.2148 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7242    0.2561   -0.4732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3814    1.1926    0.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1711    0.6549   -0.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8433   -1.7618   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -1.7307   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    0.5385   -0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9255   -0.6791   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963   -0.8837    0.3660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6295    0.1147   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    1.4578    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    1.3489   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -2.2056   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -2.5584    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -2.6994    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -1.9517   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196    0.5362   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -0.7763    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.7787   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -0.8511    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    2.8246   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    1.4646    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    1.3427    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404   -0.9775    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54445

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
13 0.28
2 -0.68
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.68
5 -0.81
6 0.27
7 0.28
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 cation
5 5 6 8 9 12 rings
6 5 6 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000D4AD00000001

> <PUBCHEM_MMFF94_ENERGY>
27.4846

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.908

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336259149576274107
12382932 28 18410572877050090424
12423570 1 8686593346577470728
12524768 44 18338519629666752455
14325111 11 18411983559095196236
15775835 57 18338527326279606944
161256 15 18412827997274337502
16945 1 18120370964986062998
193761 8 17832141623995491503
19973954 147 18412829075005082698
20588541 1 18196380208056437718
20871998 184 18271811198484659423
21040471 1 18410015450651295974
21501502 16 18410857637972148878
2334 1 18409731785172861463
23388829 49 18052531359666517335
23552423 10 18259991465539264318
23559900 14 18270690762725750830
241688 4 18335706017928692968
2748010 2 18410013230090062967
5084963 1 18410860957902675978
5255222 1 18193274096424434108
528886 8 18337671914722989531
53812653 166 18341612573271651544
6333449 129 18411978048689156759
66348 1 18410012100355285007

> <PUBCHEM_SHAPE_MULTIPOLES>
239.08
4.02
2.17
0.74
0.23
0.21
-0.05
-0.49
-0.35
0.39
0.13
-0.15
0.17
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.727

> <PUBCHEM_SHAPE_VOLUME>
138.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$