5748603
  -OEChem-04232407493D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.3493    1.4102    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    0.7047    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -3.0718    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6172    1.7298   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745   -0.8612   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -1.7161   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231    1.0569    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    0.1971    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9235   -1.1861   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8399   -1.3579    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -0.5032    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648    0.9578    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    2.1255    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    2.1381    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.8531   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -2.4194   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881   -0.8657   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -3.3241    0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    2.3531    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    2.5676    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    2.5678   -0.9092 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  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  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
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5748603

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0057B77B00000001

> <PUBCHEM_MMFF94_ENERGY>
54.0327

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16969423505275644970
10608611 8 18336826390450327125
10967382 1 18338516313851643109
11471102 20 18266455412952732469
12346645 44 18410009970157046704
12390115 104 18198365007044586880
13140716 1 18409165476554943594
13380535 21 18338809922406429059
13380535 76 18408600344810967563
13897977 150 18409727318501786725
14325111 11 18410575101932859232
14614273 12 18260256456637078677
14648413 74 18193559969458387403
14897335 6 18411412887049156565
15219456 202 18336834104290413267
15775835 57 18413393137381569809
16945 1 18194682557834544903
18186145 218 18201733859353602096
193761 8 17834113039838425312
20510252 161 18198911494245327361
20645477 70 18198619931018075487
20871998 184 17911247435507456470
21501502 16 18411130308297622715
21524375 3 18336822078392566370
2334 1 18410855494630402930
23402539 116 18053937630680594503
23402655 69 18270105830802667405
23463225 33 18334570209954363026
23552423 10 18337953372709981847
23559900 14 18273219729616560068
2748010 2 18410019839981447422
305870 269 18335416859456157594
3071541 12 18268153050173737030
43471831 8 18335415798552087666
528886 8 18410851066392455403
53812653 166 18342735230177810744
54173680 148 17904764736614900986
7364860 26 18196935470208569542

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
5.26
2.5
0.59
0.66
1.01
0
-3.55
0
0.23
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.484

> <PUBCHEM_SHAPE_VOLUME>
144.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$