135554414
  -OEChem-03242322373D

 28 31  0     0  0  0  0  0  0999 V2000
   -3.4787   -0.9762    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -2.8964   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -0.0920    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758    1.9243    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306    2.1318   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -0.4347    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    0.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156   -0.2197    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    0.5149   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012   -1.7211    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.1060    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.8921    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -1.2526    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    1.6381   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    1.3662   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566   -0.9773    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986    1.4358   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    0.3380    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    0.0826    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322   -2.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -2.3059    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    2.6512   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    2.3953   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773   -1.7895    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    2.2742   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487    0.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -3.6557   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135554414

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 0.08
11 0.08
12 0.31
13 -0.15
14 -0.15
15 -0.18
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.53
20 0.71
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.57
4 -0.31
5 -0.31
7 0.31
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
6 1 9 10 15 18 20 rings
6 4 5 6 7 8 12 rings
6 6 7 9 10 11 13 rings
6 8 12 14 16 17 19 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>
-1

> <PUBCHEM_CONFORMER_ID>
0814656E00000001

> <PUBCHEM_MMFF94_ENERGY>
78.3601

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17545883728718199627
10967382 1 18410855434664404066
11132069 177 18410289207598201496
11471102 20 18410853261110181092
11578080 2 16842747520223470770
12011746 2 18408887325756189462
12236239 1 17846779603074797545
12403259 415 18410003334554465301
12592029 89 18336265656515447178
13140716 1 18266748067892890579
13380535 76 18409168813865987955
138480 1 17689997838693778787
13862211 1 18410569565635748595
14178342 30 17906997823572056338
14790565 3 18410581668885549060
15099037 51 18411138043232919166
15196674 1 18410855438658632548
15442244 35 18410855451960369808
15536298 74 18342457041146220488
16945 1 18339079289632994403
1813 80 17167581583699496364
19591789 44 18338234851891885094
200 152 18131628985297804841
20028762 73 18201715206364078847
20510252 161 18272090474227260912
20645477 70 18342177722269758846
21267235 1 18410864239147063202
21279426 13 18194683670220408628
21421861 104 17753892709940658266
21524375 3 18408887334462467115
2334 1 18410856607269532192
23402539 116 18272081721030748311
23463225 33 18408322164226906790
23558518 356 17683802486050254506
23559900 14 18272650195182823000
2748010 2 18410577309820128702
3004659 81 18261398802759953862
335352 9 18410856538191405246
34934 24 18339637958168484512
350125 39 18410576167628431409
3545911 37 18411983576639179204
4214541 1 18410575063304709217
474 4 17313955263369792948
474229 33 18410856572915321927
495365 180 17346307250576373816
5104073 3 18410575080389283057
59755656 215 18335419020294017757
6138700 20 18266181635043271518
69090 78 18413386557370301094
7364860 26 18269275664325363119
9709674 26 18412550933050120614

> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
9.29
2.28
0.59
2.32
0.5
0
-1.23
0
-0.4
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.296

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$