54712872
  -OEChem-04262422253D

 40 41  0     0  0  0  0  0  0999 V2000
   -0.5524   -2.3281   -0.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    2.2149   -0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    1.7461   -0.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -0.0612   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -0.5978   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7539   -0.3600   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813    0.7676   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -0.9808   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -0.2440    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876    1.3952   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -1.5514    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    1.1414    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0529   -0.5203    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.1823    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -1.1644    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    3.1624   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -3.0325   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962   -0.3729    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    0.6034    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    0.3355   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -1.3479   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    0.7530    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -0.9610    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    2.1869    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243    0.1746   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1740   -1.5346   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -1.9073    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    3.4337   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    3.3519    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7762   -3.5916    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5709   -1.0743    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233    0.8642   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    1.4711    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6775   -0.1934    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -2.5056   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54712872

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
8
7
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.62
11 -0.14
12 -0.15
14 -0.14
15 -0.15
16 0.3
17 0.14
19 0.14
2 -0.57
24 0.15
27 0.15
3 -0.48
4 -0.12
40 0.45
5 0.03
6 0.14
7 0.12
8 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
33

> <PUBCHEM_CONFORMER_ID>
0342DA2800000001

> <PUBCHEM_MMFF94_ENERGY>
51.2151

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18270676592689397242
10688039 33 18040435478042507421
10967382 1 18411409623090244038
1100329 8 18196087965797221480
11796584 16 16515399673425739683
12236239 1 17632577158767468215
12251169 10 18341615945010973727
12553582 1 18411127056764533398
12596602 18 17489593389573584019
13140716 1 18122903393599284416
13862211 1 18410282636108568422
14223421 5 18193552268634747134
14252887 29 18409173186111111891
14341114 176 18342469118990065027
14787075 74 17968379055934311786
14790565 3 18339089305534483556
14863182 85 18409177601469569126
15048467 5 17346880074063574650
15196674 1 18338792308761339980
15209294 21 17775288257219343009
15475509 8 17843996743245283132
15475509 84 17772477781002939801
16945 1 18339346565616603820
1813 80 17386016048372749373
18785283 64 18043538428367512877
19591789 44 18412260602109178486
20028762 73 18057323010204282631
20261772 1 18342737437864821167
20510252 161 18272644606982030040
20739085 24 18268729233000388681
21029758 27 18260828219647568180
21267235 1 18409452458265348202
21637258 2 15792000225318615673
221490 88 18194399979452523166
22182313 1 18339072671051462092
22224240 67 18342451594922123674
23184049 59 18342741827511197855
2334 1 17617649295117630036
23402539 116 18271791450113996350
23559900 14 17906719316317916274
26918003 58 17894629271031358211
2748010 2 18195796389009925708
33824 294 18409166593204619114
350125 39 18269274556856504562
465052 167 17822295720706823347
5104073 3 18266449915616127416
59554788 170 18199473177605727390
9709674 26 17836637531199155278

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
9.2
2.74
0.87
8.89
0.35
-0.13
-1.26
-4.25
-1.46
0.33
0.67
-0.06
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.402

> <PUBCHEM_SHAPE_VOLUME>
211.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$