51379810
  -OEChem-05062423183D

 30 32  0     0  0  0  0  0  0999 V2000
    2.1068    2.8626   -0.7956 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    0.0109   -1.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -1.8650    0.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    1.5866    0.6258 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3201    0.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    2.1453    0.1951 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -0.1390   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -0.1518    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.6772    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991   -1.0698    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    1.7036   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -1.0753   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    0.3536    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.3271    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375   -0.7884   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -1.5191   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -0.0900    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594   -1.0265   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -1.2550    0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379   -0.7076    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067    0.0548   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -2.1275   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -1.4617   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306    1.0687    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578   -2.2466   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6681    0.2902    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3888   -1.3723   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -1.9079    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6300   -0.8503    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8770    0.6585   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51379810

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.38
10 -0.11
11 0.65
12 -0.15
13 -0.15
14 0.3
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.01
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.86
5 -0.24
6 -0.66
7 0.12
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 2 15 19 20 21 rings
6 5 6 8 9 11 14 rings
6 7 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
030FFE6200000001

> <PUBCHEM_MMFF94_ENERGY>
95.1365

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 17022902354395254210
12166972 35 17676210152423726254
12236239 1 17312819364747202594
12403259 118 12895070712963822635
12616971 3 18342460391626964919
12623949 98 17346048766386013262
13140716 1 18194682794058032387
13533116 47 18131069372222924872
13544653 18 18060702783860088088
13675066 3 18341889748938697563
13862211 1 18410288107849632147
15099037 51 18408885152793193127
15163728 17 15867473031712202348
15196674 1 18411983546237005984
15788980 27 18412260662233244487
15848700 24 18412263922171223532
15848702 151 17989212516336940478
17349148 13 18341896298452561512
17357779 13 18338504275058611748
17844677 252 18187087278018908293
1813 80 18260554402950681916
18186145 218 17749661995793112711
18222031 100 18409730651712750532
19141452 34 17846494863601643751
193927 3 18411149029738052745
200 152 18131067126081291563
20028762 73 18272368732485106615
20612939 158 18334579087720615061
20645477 70 18335984276159573493
21029758 11 18341892995696804440
21033648 29 17774704390643243745
21033650 10 16589721024091816950
21236236 1 18201158746258631057
21267235 1 18411708676956835339
21279426 13 18265048025152739439
221490 88 18190187969228078603
22182313 1 18189030110375108836
22224240 67 17703214214248079010
23175994 123 18409450306354753733
23402539 116 18271799133847769271
23536379 177 15864065455666178459
23557571 272 17846223219820533760
23559900 14 18339079401687253144
23569914 152 16904386816655283335
25147074 1 18268169645769775944
2871803 45 18410573946887460406
3004659 81 18186241740633977732
3009799 131 18409157801611883341
314173 85 18343869904655171321
335352 9 18409729565207298847
3411729 13 17970625419105935860
350125 39 18409731776472657241
5104073 3 18264776626628066257
542803 24 14273453669731460199
59755656 215 18336547114787522654
633830 44 17895746426437572527
7364860 26 18268996556535158344
7495541 125 17313107496458835819
8863177 126 17678755650733660795
9709674 26 18117561949279962539
9971528 1 18343863333640051368
9981440 41 17402605745816575144

> <PUBCHEM_SHAPE_MULTIPOLES>
408.45
11.92
2.17
0.95
5.43
1.53
0.08
-5.07
0.45
-1.23
0.29
-0.29
-0.03
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.493

> <PUBCHEM_SHAPE_VOLUME>
223.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$