54694329
  -OEChem-04262413223D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.1226   -2.2160    0.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    2.4780   -0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    1.5998   -0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.0066   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000    0.1347   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -0.8380    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    0.4432    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -0.1604   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    0.0137    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -0.9545    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    1.5062   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -0.2737    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560   -0.2941   -1.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471   -0.1199    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -1.9667    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1360    0.5596    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5650   -0.1872   -2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.1765    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    2.9259   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -1.8335    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525   -0.5704    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -0.4165    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.4129   -2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.1033    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -2.9768    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6305    1.5268    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -0.2596   -3.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    0.7304   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -1.0538   -2.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    0.2067    3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.6631    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    1.1149    2.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    3.0646    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201    3.0263   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503    3.7178   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0118   -2.7175    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0329   -0.4605    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.5682   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707   -0.9052    0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772   -1.0323   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -2.7919    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 41  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  2  0  0  0  0
  9 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54694329

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 0.05
11 0.62
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 0.14
19 0.3
2 -0.57
20 -0.15
21 -0.15
22 0.14
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.48
36 0.15
37 0.15
4 0.03
41 0.45
5 -0.01
6 0.03
7 0.12
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
6 3 5 6 7 10 11 rings
6 4 8 9 12 13 14 rings
6 6 7 15 16 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
034291B900000001

> <PUBCHEM_MMFF94_ENERGY>
76.5831

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
12011746 2 18341040853126899973
12035758 1 17489297620966824138
12107183 9 17540806205869493794
12236239 1 17675925383022313766
12403259 415 17774995787337390160
12553582 1 18335136514583113187
12592029 89 14923934665634235360
12633257 1 16558749056863240934
13140716 1 18338240491769377593
13288520 33 18409730659822819158
13583140 156 17987500555742849494
13862211 1 18410009974969394383
13965767 371 17318736755512538156
14115302 16 17531532091113139627
14294032 229 18043807577579804261
14386348 63 17918278649026139526
16752209 62 18260819393858487627
16945 1 18410012113915433033
17349148 13 17894915126394935507
17357779 13 18200863046249866349
17804303 29 18342173392942503561
18222031 100 18268417100974698879
18785283 64 17273682355656910976
19141452 34 17703511094892873799
19862831 5 17531249477959461550
200 152 16515400759377140716
20028762 73 18056763363381476535
20510252 161 18343301422974088865
20600515 1 18339645645485042477
21033648 29 17346303882704926505
21033650 10 18120402902858754996
21267235 1 18336551607570759891
22149856 69 17182222423429222565
2297311 6 18412833485878479918
2334 1 18049724319893292525
23402539 116 18412258445608087878
23557571 272 18272656710073152468
23559900 14 18127135178438605838
2748010 2 17977669706589087405
335352 9 18409728474554728501
474 4 13828978345003551602
5104073 3 18268439108502837699
59755656 215 18337391539242771223
602551 16 18413106160630861490
7495541 125 18131349739435462400
77492 1 17603307025106079628
8272917 22 14979690874498376783

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
9.51
2.06
1.48
2.18
1.01
-0.01
-2.7
0.17
-2.62
-0.06
1.72
-0.03
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.786

> <PUBCHEM_SHAPE_VOLUME>
237.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$