54687624
  -OEChem-05102419133D

 27 30  0     0  0  0  0  0  0999 V2000
    4.1021    0.7608    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    3.1257   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899    0.8444    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -0.3308    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   -1.4037    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5610   -0.8540    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -0.4445   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5609    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -2.7004   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273    0.8348    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5785    1.3758   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -1.4313    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -1.7342   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    2.0030    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -2.8465   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415    0.7767   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -0.6067    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291   -3.5795   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    2.4573   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713   -2.5111    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -1.8894   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    2.9516    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -3.8453   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7295    1.4037   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686   -1.0523    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    1.6682    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687624

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.53
10 -0.15
11 0.05
12 -0.15
13 -0.15
14 -0.15
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 0.29
4 -0.15
6 -0.15
8 0.03
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
5 3 4 5 6 7 rings
6 3 4 8 9 11 15 rings
6 4 5 8 10 14 16 rings
6 6 7 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0342778800000001

> <PUBCHEM_MMFF94_ENERGY>
49.1814

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.759

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17474107597199127503
10608611 8 18335980870503643997
10967382 1 18410855477381994439
10980938 120 18410013225641965315
11132069 177 18409724066974062961
11471102 20 18410288091033272679
11578080 2 17024861546861354118
116883 192 17981044107104682631
12553582 1 17978232655989023411
13132413 78 18413671305349611173
13140716 1 18338235938423724275
13380535 76 18335982064061778450
138480 1 18338516318463069538
13897977 150 18410008836459669415
14790565 3 18337684125653499164
15196674 1 18410855442953619335
15309172 13 18339370780652677251
15442244 35 18196092136236644835
15536298 74 18343584010415738198
16945 1 18194683897895944295
193761 8 18050286960102737796
19591789 44 18338519762942737286
20510252 161 17838905076595043249
20645477 70 18340763741963907215
20905425 154 18269277867732867228
21267235 1 18339370664515012847
21421861 104 17898568674716386258
21501502 16 18339359669688437227
221490 88 18336837419947773619
23184049 29 17977380538719482914
2334 1 18410855468739390275
23402539 116 18271800272372428566
23419403 2 15882563502063898992
23463225 33 18408884014320599242
23557571 272 17409089098224842494
23559900 14 18123743154728170018
238 59 17829846041474849077
25 1 18335699463898367391
2748010 2 18410573976587987878
335352 9 17978228257936698781
34934 24 18412256216746699887
352729 6 17833834146000019939
5104073 3 18410294675455580035
528886 8 18411695508555223600
53812653 166 18341610451331135896
54173680 148 17041480514686265794
589210 1 17977945679111363488
7364860 26 18341050726766447327
7832392 63 18341050714303233233
81228 2 17476643070648269227
9709674 26 18409733963043540571

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
5.71
3.13
0.6
2.46
0.06
0
-0.32
0
-1.4
0
0.02
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.672

> <PUBCHEM_SHAPE_VOLUME>
181.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$