54716015
  -OEChem-04242412323D

 32 34  0     0  0  0  0  0  0999 V2000
    2.0320   -1.2343   -1.8039 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -1.0474    0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -2.5697    0.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -0.2774    0.0802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387    0.8012   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    0.5110    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -1.8992    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -1.6167    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -0.8835    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.0190    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    2.1340   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    1.5590   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -3.3601    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    3.1607   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391    2.8753   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820   -0.4779   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802    0.8048    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438   -0.1891   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421    1.0936    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240    0.5967    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943    2.4119   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185    1.3673   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.9216   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -3.5625    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -3.7685    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    4.1805   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    1.1875    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749    3.6692   -0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -0.5763   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    1.7023    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -1.9744    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.8208    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716015

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.12
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 0.19
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.15
4 -0.29
5 0.12
6 0.03
7 -0.12
8 0.62
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
6 10 16 17 18 19 20 rings
6 4 5 6 7 8 9 rings
6 5 6 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0342E66F00000001

> <PUBCHEM_MMFF94_ENERGY>
79.4044

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17833290635148143692
10319926 262 18268123471715100464
10411042 1 17904765827135992403
10498660 4 18335417924576651981
10608611 8 18343298176231903504
10967382 1 17832986044820443241
1100329 8 18191588773286468227
11132069 177 18342173426948742576
11725454 13 17271119286604191712
12173636 292 18265049137533652805
12236239 1 17240759614529924082
12403259 226 18272086166765199522
12553582 1 18120949561669107855
12716301 132 18339062822902462032
12730499 353 17833273022083621237
13140716 1 18048321330044800355
14614273 12 18042113285214474477
14790565 3 18336842939439847189
15042514 8 18335422412912454411
15219456 202 18131632283658569392
16752209 62 18261104180054594785
16945 1 18408040736510777627
17357779 13 18198887288231510341
18186145 218 18129952161166654232
19049666 15 18200317606761871134
19591789 44 18122348982325794531
20510252 161 18413388726518871873
20905425 154 18339925896311944143
21524375 3 18123746452882719103
22182313 1 18337963285921522159
22802520 49 18200882751142822550
2334 1 17688311604937349571
23402539 116 18341038731028304343
23526113 38 17773036358811177326
23557571 272 18341902908871648780
23559900 14 18270684165502860118
238 59 16818240093499037221
2748010 2 18265059033443945663
350125 39 18048037372117965395
3524813 1 18130219449628977280
43471831 8 18261106327369860371
458136 41 17834690296465417169
6442390 28 18267877081672277657
7097593 13 17970883610953327962
7364860 26 17545877131610437871
77492 1 17240479234701282618
81228 2 18337401516683154769
84936 182 17692804891805430280
90316 7 18191851521546236096
9709674 26 18343304756111206206
9925002 15 16261218169776894622

> <PUBCHEM_SHAPE_MULTIPOLES>
387.6
6.38
3.43
0.97
4.13
0.19
0.08
-0.83
-0.33
-3.61
0.1
0.88
0.01
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.744

> <PUBCHEM_SHAPE_VOLUME>
207.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$