58195791
  -OEChem-05072410513D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.7474    0.8738    1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    1.2827   -1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -0.1248    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    0.4618   -0.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -1.6081    0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    0.8749    0.2664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0280   -0.4241   -0.3727 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0180    1.0306    0.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7583   -0.2444    0.4410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1533   -1.4801   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -0.6423   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    1.7323   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -0.3314   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.8835    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.3526    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -1.4600   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -2.3746    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -2.4400   -0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -0.7337    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833   -1.5477   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    1.7113    2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    2.1127   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -0.9428    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    0.3020   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58195791

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
18
12
10
16
21
14
13
4
15
8
9
5
3
17
20
2
22
7
6
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
18 0.36
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.9
6 0.28
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <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
1 5 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0377FF4F00000001

> <PUBCHEM_MMFF94_ENERGY>
16.2926

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.833

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11622359748677599516
14128692 85 18340482373770385607
14993402 34 18334017194312934606
16945 1 18341317938167109554
18185500 45 18342738511479927690
21040471 1 18194399128610752383
23235685 24 18411411821760117046
23402655 69 18197196093836438037
23552423 10 18409735019293869327
241688 4 17906177256647436570
2748010 2 18053380182495564586
29004967 10 18113618967079900051
5084963 1 18408604785606529106
528886 8 18261662723281815183
68250623 7 16954479582563232320

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.6
1.46
0.99
1.05
0.27
0.1
0.1
-0.39
-0.21
-0.06
0
-0.37
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.48

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$