5487854
  -OEChem-04192421413D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.9234    1.0770    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -2.0716    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    2.6123    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    0.3246   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -0.5433   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -0.7988   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482    1.8472    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    0.2639   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944   -1.6092    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    1.5835    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975   -1.3180    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    0.0733    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -2.2193   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    2.8707    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    0.1308   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -2.6429    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405   -2.1080    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245   -1.8124    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -1.8127   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -3.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107    2.2521    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5487854

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.18
11 0.08
12 -0.14
13 0.71
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.36
22 0.45
3 -0.53
4 -0.57
5 0.03
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0053BCEE00000003

> <PUBCHEM_MMFF94_ENERGY>
53.1789

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18262800648939220995
10608611 8 18408037438049961733
10967382 1 18410574023811457540
10980938 120 18338517550934106233
11471102 20 18410006616051222303
11680986 33 18336551598352954459
12032990 46 18266744575662784239
12524768 44 18334290993903564119
13380535 21 18264499536354040995
13380535 76 18191862533784263011
13897977 150 18337951306893821141
14325111 11 18266741470585928609
14648413 74 18408605889423764803
15219456 202 18335424620577963171
15442244 35 18340771429606934321
15536298 74 18343582949590243714
161256 15 18334573516752263284
16945 1 18410575106153856581
17990270 104 18409727382794492362
193761 8 18410856581188492070
20645476 183 17392490187744117556
20645477 70 18410285918070218199
20871998 184 17768802079324338494
20871998 22 18127132957455444118
21501502 16 18340764948570064255
2297311 6 18053387596464452494
2334 1 18194402418524026570
23402539 116 17982437214028192614
23402655 69 18342447193361211237
23463225 33 18411136909366879622
23552423 10 18337111266835206535
23559900 14 17764300644957058006
2748010 2 18265900331073435766
305870 269 18266174131254772792
3071541 12 18411141363538128884
3071541 158 18261393287114383252
3071541 250 18339654321566789918
3071541 37 18334863856815805524
43471831 8 18048873284681509530
528886 8 18194959866650910505
53812653 166 18198903797695886616
63268167 104 18411423925115075009
7364860 26 18413388748225439770
81228 2 17836378046877168530

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
5
2.58
0.59
2.57
0.2
0
-0.68
0
-2.35
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.675

> <PUBCHEM_SHAPE_VOLUME>
144.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$