5316891
  -OEChem-05032422533D

 24 25  0     0  0  0  0  0  0999 V2000
    1.2265    1.5386    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5185    1.7169   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538   -2.5356   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -0.5364    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.1784    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.8559    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.3133    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -0.4157   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    1.6157    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.8087   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750    0.9781   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628   -0.5311   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -2.6641   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    1.6606   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -0.9004   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811    2.7015    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -1.0719   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952   -3.1041    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -2.9601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -3.1036   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.3008    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    2.3009   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5518    1.0631   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    1.1159   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5316891

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.16
10 -0.06
11 0.08
12 -0.14
13 0.14
14 0.14
15 0.15
16 0.15
17 0.15
2 -0.53
24 0.45
3 -0.57
4 0.09
5 -0.14
6 0.08
7 0.47
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
33

> <PUBCHEM_CONFORMER_ID>
0051211B00000001

> <PUBCHEM_MMFF94_ENERGY>
37.9509

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410854364996319592
10967382 1 18338517430516772805
11132069 177 18410287051725260912
11206711 2 18194964273287096630
11471102 20 18049718517218655845
11680986 33 18337117760852307315
12382932 28 18411700993191641360
12423570 1 16166063134952975701
12524768 44 18263364702730625871
13140716 1 18409725158317795050
13380535 21 18411430504714769890
13380535 76 18410849958275218031
13380536 305 18123475981527974087
13897977 150 18337951190877008613
14325111 11 18410856563972082880
14614273 12 18188477073142208117
14897335 6 18411412908286700637
15775835 57 18410860962065995300
16945 1 18410856581193786309
18186145 218 18198345048521102541
193761 8 18410573985157219590
20510252 161 18055076724869232848
20645477 70 18122337987715958165
20871998 184 18127980916916658095
21501502 16 18410567388097736106
2334 1 18338799043217332002
23402539 116 17910668001453741926
23402655 69 18342163437635917397
23463225 33 18334288760895103720
23552423 10 18336265656467733582
23559900 14 18272094903462006676
241688 4 16682884662663095539
2748010 2 18337116657298666447
43471831 8 18263357144052779090
528886 8 18339074998971078976
53812653 166 18342736325447290192
53812653 8 17901963159475301852
54173680 148 17760368086637017010
63268167 104 18268432339048978537
6333449 129 18339922722362409973
7364860 26 18270117882058821910

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.73
2.64
0.6
1.51
1.16
0
-2.4
0
-0.73
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.241

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$