5428529
  -OEChem-04232406313D

 25 26  0     0  0  0  0  0  0999 V2000
   -0.6132   -2.0341    0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    2.5986   -0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -0.8774    0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8270   -2.6048    0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195    0.3168   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040    0.6652   -0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    2.0836   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.0258    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    1.2585   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -0.3146   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -1.4424    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1130    2.7479    0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    0.8561   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -0.4923    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9633   -1.7355   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416    2.6833   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    2.0781   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -0.0971   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -2.4960    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    3.7663    0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    2.8130    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2033    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    1.5949   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952    3.0706   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -0.0892    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5428529

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.14
11 -0.15
13 -0.15
14 0.08
15 0.71
18 0.15
19 0.15
2 -0.53
23 0.15
24 0.45
25 0.45
3 -0.53
4 -0.57
5 0.03
6 -0.17
7 0.14
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0052D53100000002

> <PUBCHEM_MMFF94_ENERGY>
46.4912

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18125445211106538713
10967382 1 18049721810962355292
12382932 28 18194680371886147504
13140716 1 18338520866860057003
13380535 76 18196929972634255743
15001771 113 18337393858619465117
15309172 13 17977670805452193521
15906896 17 18129938975769945677
16945 1 18410577292302714383
193761 8 18337953501305890612
19591789 44 17331128195574779174
19973954 147 18410009983052400652
20510252 161 18341891934929293456
20871998 184 18272931634918853422
21501502 16 18336271231593740188
22802520 49 17985841323829664854
2334 1 18050005798684994095
23402539 116 18270666585626594421
23419403 2 16105484210349412869
23552423 10 18116431633814280758
23559900 14 18126849297189835902
2748010 2 17977955583427183095
528886 8 18194113015201380336
54173680 148 18410010996823197866
6992083 37 18261118413397288108
7364860 26 18051976119406407876
81228 2 18408888438448215555
8809292 202 18260830431429079443
90316 7 17825365424597637560

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
4.53
3.06
0.68
2.82
0.11
0.05
-0.43
0.38
-2.45
0.22
-0.17
0.21
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
618.748

> <PUBCHEM_SHAPE_VOLUME>
156.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$