17198
  -OEChem-06042102353D

 26 26  0     0  0  0  0  0  0999 V2000
    1.1043   -2.6459   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    2.0490   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -0.5723   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    1.7039   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    0.2459    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -1.3509    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.0179    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    1.2928    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861   -1.0759    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.3039    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    0.5327   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -0.6070   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -3.6562   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    3.3698   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    2.3034   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235   -1.8672    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -1.2129    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -1.2133   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -0.1856   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.2727   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -3.6226   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092   -3.6231    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -4.6225   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    3.5732    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    3.5725   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584    4.0623   -0.0008 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  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17198

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 0.08
11 0.42
12 0.06
13 0.28
14 0.28
15 0.15
16 0.15
2 -0.36
20 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
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>
7

> <PUBCHEM_CONFORMER_ID>
0000432E00000007

> <PUBCHEM_MMFF94_ENERGY>
55.8997

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410292523207361623
10967382 1 18410574010952974886
116883 192 17116626645560375893
13380535 76 18124873722926515452
13380536 305 18411426141154682236
14178342 30 18269261383927875779
14648413 74 18336265635483618081
15490181 8 18196644310043390846
16945 1 18338798914299695877
17990270 104 18337670789752969763
193761 8 17978229692603598182
20510252 161 16972806693505396144
20511035 2 17968953018352418658
20588541 1 18189904114596600319
20645477 70 18335695045141995287
21501502 16 17978786045476579946
21524375 3 18116430525744672128
2334 1 18194402422935031909
23526114 1 18338518542902714172
23530152 11 18266743669593288615
23552423 10 18412544280409042333
23557571 272 16688226107795775270
241688 4 17617943525978307466
2748010 2 18264495163824048173
7364860 26 18411699842388221633
7832392 63 18124877854938398209
81228 2 17256535647345443635

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.08
3.76
0.59
0.16
2.12
0
-2.68
0
0.75
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.479

> <PUBCHEM_SHAPE_VOLUME>
152.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
