6764
  -OEChem-05032420523D

 22 24  0     0  0  0  0  0  0999 V2000
   -1.3335   -2.7492   -0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333   -2.7493    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -0.5035    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.5036    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.8057    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -0.3906    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.3907    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.6771   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -1.6771    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    1.9675    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    1.9676   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164    1.8981    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    1.8980   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5066    0.6494    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    2.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    2.9571   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174    2.8005    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    2.8004   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858    0.5418    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5859    0.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6764

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.48
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.16
16 0.16
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.62
4 -0.62
7 0.4
8 0.4
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 3 5 7 11 13 15 rings
6 4 6 8 12 14 16 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001A6C00000001

> <PUBCHEM_MMFF94_ENERGY>
43.1984

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410572889935349317
10967382 1 18410855438679887461
11132069 177 18411694426397817624
11471102 20 18338511933238455805
11680986 33 18336837389687505467
13140716 1 18266459995376752554
13380535 76 18410853261104971202
13897977 150 18337670811180320397
15196674 1 18410856559639964964
15309172 13 18410583863908885897
15442244 35 17908142075241463569
15536298 74 18199746942952318614
15775835 57 18410579487004888608
16945 1 18410856563934828326
18186145 218 18270968937975529141
193761 8 18410856563935211591
19591789 44 18410580586516555367
20510252 161 18054232308386545672
20645477 70 18194957436390433205
20871998 184 18127136500671341247
21501502 16 18411132558533217327
21524375 3 18410008836174845738
2334 1 17978511167216201542
23402539 116 18270388516432413861
23463225 33 18334852762915084944
23559900 14 18271814510880202324
238 59 17684890706172255797
25 1 18337671918970626964
2748010 2 18050851309978042887
335352 9 18338516314025690878
352729 6 18338801233344606914
528886 8 18410851096626174456
53812653 166 18341609283147614592
54173680 148 18193276531597284802
69090 78 18411978091876277949
7364860 26 18269274547717904862
81228 2 17761484090384964609
9709674 26 18342742965703898830

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
5.09
2.87
0.59
0
1.31
0
-2.28
0
0
0
0
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.001

> <PUBCHEM_SHAPE_VOLUME>
158

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$