5946926
  -OEChem-04262423493D

 34 37  0     0  0  0  0  0  0999 V2000
    2.8778   -1.7235   -0.4227 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3404   -1.7354    0.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    0.6965   -0.1896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    0.7776    0.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286   -0.5222    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4398    0.6583   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362   -1.5931    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3657   -0.6064   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    0.7081    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.5001    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    1.8681   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    1.8912   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    0.7358    0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615   -0.8758   -0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.4554    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -0.2857   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -0.3369   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781   -1.3544   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601    1.3368    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264   -0.4613   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4731    0.8671    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548   -1.2717    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993   -2.5787    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2103   -0.9059   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4432   -0.5354   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -1.4375    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    2.7926   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    2.8414   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    1.7079    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -1.3023   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833   -2.3903   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735    2.3766    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7529   -0.8113   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    1.5472    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5946926

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
9
7
6
4
2
10
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 0.04
15 0.23
16 0.33
17 -0.11
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 0.08
6 0.08
7 0.28
8 0.28
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 4 14 15 16 rings
6 14 15 18 19 20 21 rings
6 2 3 5 6 7 8 rings
6 5 6 9 10 11 12 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>
005ABE2E00000001

> <PUBCHEM_MMFF94_ENERGY>
61.163

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18341040913794688224
10595046 47 18335422348719689488
10638233 991 15338834309208156040
10835480 77 18339636755087758949
10968037 39 18408322194629294591
11287383 113 18411982460105820960
11315181 36 18202003235855735649
11524674 6 16630526254388563823
11719270 70 18271802394313847006
12091667 2 16805324379615537245
12107183 9 17544754530365125320
12166972 35 18335143102931829964
12236239 1 17748543731847531416
12516196 113 18201999936508618368
12616971 3 16988835099231990652
12730499 353 18131071537551073606
13288520 33 18409730669188031877
13402501 40 18412545422501285890
13533116 47 13614253542683807292
13668630 136 14851609864416486618
1420 363 18412829087868950534
14251718 22 18408885131201980784
14251732 16 18410855486240934952
14251764 18 18060142042453488137
14341114 176 18413111662563062724
14461889 52 18410288151632495682
14933364 13 18412827984410631968
15183329 4 18334011666463457330
15196674 1 18411700959164082156
15537594 2 16917062248487541574
15716309 27 18060137643784692695
15927050 60 17480296108249146396
17844677 252 18412832369467038520
18222031 100 17167864162614462836
18927931 339 18335426768483721223
19489759 90 17894349969139333081
200 152 18060417997447832993
20645477 70 18130228143260183622
21054139 6 17676487275960652378
21150785 3 17822018627298283702
21236236 1 18341333310572688193
21267235 1 18410580586516185101
21315763 129 18335983095434392588
21623969 137 17847065471486840246
2297311 6 18412831265517856237
23035841 295 18334857212348203395
23081809 10 17458067032598530468
23402539 116 18187080667800248879
23536379 177 18410855443259568192
23559900 14 18337666520687625801
23569943 247 17388813081595699634
239999 70 18272656714943308462
29717793 49 13551186668010891114
3004659 81 18333450933087440432
329604 57 18201722847147321272
335352 9 18408318888111294325
34797466 226 17703516562481050612
3545911 37 18412544301741505972
4073 2 18114187458063723810
4214541 1 18410293575511584021
4325135 7 18410575102085651964
474229 33 18342176673949689294
5104073 3 18342736261381081160
542803 24 14117798020426557192
59755656 215 18408605838180004470
59755656 520 17385720322278644307
67856867 119 18115030825904620692
7495541 125 17989484151902213928

> <PUBCHEM_SHAPE_MULTIPOLES>
419.3
18.96
1.8
0.67
4.06
0.02
0
-2.55
0.36
-0.74
-0.02
-0.04
-0.04
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.535

> <PUBCHEM_SHAPE_VOLUME>
227.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$