54729356
  -OEChem-04232421563D

 33 35  0     0  0  0  0  0  0999 V2000
    0.6058    1.9602   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    2.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681   -2.0566   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    0.9371   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -1.4541    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979    0.0621    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -0.1713   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682   -0.5707   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -0.5679    1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370    1.5625   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.5731   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    0.6820   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.4755   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -0.4346    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -1.6893   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    1.2458    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -1.1830    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    0.2638    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -1.6588   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -0.1633   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8454   -0.3685   -1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284   -0.1582    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -1.6559    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8431   -0.3660    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1546    2.0828   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1534    2.0847    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6283    1.6640   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247   -2.3326   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -2.7011   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -2.4143    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704    0.4760    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    2.6704    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54729356

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
12 0.3
13 -0.15
14 0.06
15 -0.15
16 -0.01
17 0.12
18 0.62
19 -0.14
2 -0.53
29 0.15
3 -0.57
30 0.15
31 0.37
32 0.15
33 0.45
4 -0.57
5 -0.49
6 0.14
7 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
9

> <PUBCHEM_CONFORMER_ID>
03431A8C00000001

> <PUBCHEM_MMFF94_ENERGY>
51.9597

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.741

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18060413634272912759
10912923 1 17703792552462354891
10967382 1 18410855490620298212
11471102 20 18410289229152035830
12236239 1 17775566442029422007
12403259 415 18113333098984843413
12507560 40 18261116300594677043
12616971 3 18201722847189122535
13140716 1 18409443726386008130
13167823 11 18343015610212212959
13675066 3 18113339742898083027
13760787 5 18413670223302403279
13862211 1 18411131398919031806
14178342 30 17908968148219204722
14341114 176 18261404364378326113
14866123 147 17190108124552680482
15042514 8 17688867537172925546
15099037 51 18410854322072949119
15196674 1 18410855460476431845
15375358 24 18335982055476832802
15442244 35 18412264999965616552
15536298 74 18413388752404414496
15788980 27 18342175553342591327
17349148 13 18060140933592413287
17834072 33 18272085037083175815
17844677 252 18409456877454379937
1813 80 17022903454128155020
18186145 218 17676202468204909283
200 152 18131627881222093519
20645477 70 18412262835260024934
20832881 197 18188208676747401074
21033648 29 17967799566631708437
21065198 57 18408044021907649027
21267235 1 18410865338906721266
21279426 13 18264768753314682725
21452121 103 18341602751056278104
221490 88 18335709394089745578
22182313 1 18115286922357286244
23402539 116 18201711813238680887
23402655 69 18341892999928351300
23559900 14 18412823586638349602
29717793 49 18060413599949890053
3004659 81 18188213105264884262
335352 9 18338798896887660092
34934 24 18341325708279834764
350125 39 18410014295685336700
3545911 37 18337113466111617604
4214541 1 18410573964072435429
474 4 17750237074655505044
495365 180 17561071549488848560
5104073 3 18410013243154183737
633830 44 18187078451665767215
69090 78 18413385453743216551
7364860 26 18413107290792731584
77779 3 18410013255901876203
90127 26 18113902654350045921
9709674 26 18336267958617956363
9981440 41 17329983006917615545

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
10.33
2.12
0.78
2.89
0.43
0
-0.61
0
-1.71
0
0.85
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.563

> <PUBCHEM_SHAPE_VOLUME>
209.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$