5354284
  -OEChem-04242414103D

 22 23  0     0  0  0  0  0  0999 V2000
   -1.1532   -1.6286   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    2.5822    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171   -1.5394    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389   -1.6883    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    0.5325   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    1.1953   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297   -0.8624   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.5706   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4339    0.4413   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.5252    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -0.8685   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    2.6910   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.0311   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -2.6571   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.8924   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.0626    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    3.1278   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125    3.1276    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    3.0045   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    2.8520    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375   -2.4954    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354284

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.23
10 -0.14
11 -0.15
12 0.08
13 0.14
14 0.71
15 0.15
16 0.15
17 0.15
2 -0.53
21 0.45
22 0.45
3 -0.53
4 -0.57
5 0.03
6 -0.17
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 donor
1 4 acceptor
6 1 5 6 7 10 14 rings
6 5 7 8 9 11 12 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>
33

> <PUBCHEM_CONFORMER_ID>
0051B32C00000001

> <PUBCHEM_MMFF94_ENERGY>
45.4693

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122625225742025829
11206711 2 18408606933116499327
11471102 20 18337949090827931007
12032990 46 18410860957744836142
12382932 28 18124309415873997272
12423570 1 8168105500157693129
13140716 1 18411423912335778745
13380535 76 17980475668431041757
161256 15 18339360884821355596
16945 1 18410575037450093671
17990270 104 18410009965925305010
193761 8 18410856563940525317
19973954 147 18410855464433828013
20588541 1 17910111313599119404
20645477 70 18266452295170998767
20871998 184 18201717306169777079
21501502 16 18410581686043864500
2334 1 18266459982771561485
23402539 116 18126551328762962813
23463225 33 18338801216386348799
23552423 10 18334015029179938229
23559900 14 17982449288262930030
241688 4 18408885126812289065
2748010 2 18338512057755428165
5084963 1 18273215300333795824
528886 8 17978504239571356664
54173680 148 18194402191112513882
5493415 88 18411414003587607834
7364860 26 18270119161927447072
8809292 202 18333455326391026707

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.51
2.63
0.59
0.76
1.21
0
-2.04
0
-0.72
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.112

> <PUBCHEM_SHAPE_VOLUME>
143.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$