54732224
  -OEChem-04262411453D

 30 32  0     0  0  0  0  0  0999 V2000
    0.2470    1.9071   -0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    2.6650   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -1.9235   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    0.7749   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341   -1.4214    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   -0.2000    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -0.6474   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -0.4453    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8814   -0.3669   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.5795   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -1.8011   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -1.6492   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8742    0.5228    1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755    0.5222   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631    1.3139    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -1.0896    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201    0.3738    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -1.1911    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.7943    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985   -2.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4934    1.5486    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519   -0.0032    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685    0.5680    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    1.5480   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9698    0.5674   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.0043   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -2.3954    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9734    0.6336    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737    2.7943   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54732224

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.3
11 -0.01
12 -0.15
13 -0.15
16 0.12
17 0.62
18 -0.14
2 -0.53
20 0.15
21 0.15
28 0.37
29 0.15
3 -0.57
30 0.45
4 -0.57
5 -0.49
6 0.14
8 0.06
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
44

> <PUBCHEM_CONFORMER_ID>
034325C000000001

> <PUBCHEM_MMFF94_ENERGY>
39.713

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.741

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18059850692877874951
10608611 8 18336542819339568012
10967382 1 18410856585773583716
11132069 177 18337944679448021121
11471102 20 18410852166136159238
11543360 7 15841268263639224349
116883 192 18270687450524996676
12236239 1 17917991673008549901
12403259 415 18113614574077592133
13140716 1 18410296942686959562
13675066 3 17967535705099158713
13760787 5 18341894091382768285
13862211 1 18338792312735060527
14115302 16 17967545566302281822
14178342 30 17908687776943568130
15042514 8 17833266416386418786
15099037 51 18410290281361390943
15196674 1 18410574024154504807
15442244 35 18412547578733059104
15536298 74 18341612641948904114
16945 1 18338237068406044742
17349148 13 17989209235303484703
18186145 218 17749101214344806946
200 152 17989481918540169295
20281475 54 18343017830694201143
20612939 158 18410011043840972005
20645477 56 18114456859549644613
20645477 70 18413108363833221726
21033648 29 17968364702771027581
21267235 1 18411146809372245274
21452121 103 18340757235083192080
21501502 16 18269552900169164222
221490 88 18335709402769422386
22182313 1 18042666373902223132
23184049 59 18411424998835767275
23402539 116 17988637455097795437
23402655 69 18342457066578511828
23463225 33 18411419527163457278
23559900 14 18413105083047601290
2748010 2 18337956808841898870
29717793 49 17917988357024870029
335352 9 18410856520990605950
34934 24 18341043133691256548
350125 39 18338240362324766064
3545911 37 18337112370625938308
474 4 17896604079587778196
495365 180 17774709970022019192
5104073 3 18338236067283260707
633830 44 17313098683228071045
69090 78 18341609330508351279
7364860 26 18341331175984303080
77779 3 18410294752422170515
90127 26 17748827419260257973
9709674 26 18263928902430288331
9981440 41 17403165392723829137

> <PUBCHEM_SHAPE_MULTIPOLES>
352.58
9.48
2.09
0.79
4.13
0.26
0
0.06
0
-1.89
0
0.92
0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.327

> <PUBCHEM_SHAPE_VOLUME>
196.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$