5481970
  -OEChem-04242419463D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.1764    0.7880   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -1.8555   -0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -2.9284   -0.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061   -0.1361    2.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    2.8892    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1433    0.6413   -0.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -0.5891   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412    0.6511   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -0.3591   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.0975   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3547   -1.8081   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -1.6074   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.6684   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    1.8225   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    0.0037    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911    1.7476   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261    0.5049   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    0.0514   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718    0.2514    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    0.2992   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    0.3992   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -2.4874   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    2.7918   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4118    0.4453    0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -0.0226   -2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493    0.3298    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    0.4137   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -2.5970   -0.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -0.0351    2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3757    2.6524    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    0.6793    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5481970

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.03
11 0.47
12 -0.14
13 0.08
14 -0.15
15 0.08
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
31 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 11 12 rings
6 10 15 18 19 20 21 rings
6 7 8 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
171

> <PUBCHEM_CONFORMER_ID>
0053A5F200000002

> <PUBCHEM_MMFF94_ENERGY>
64.0027

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270379673569492658
10411042 1 17834678571416241231
10498660 4 18341331093742043297
10646746 165 18342454837706723864
11315181 36 18041279958695996004
11796584 16 18343868793324817334
12107183 9 17901375702570306778
12173636 292 18339358548781127205
12236239 1 17822008731472074182
12390115 104 18200606791463692049
12403259 415 17918269874392058360
12403814 3 17458060448255547069
12500047 106 18343299266979464894
12596602 18 17313107462215304897
12788726 201 17825396433713428147
13140716 1 18049163564541903515
14341114 328 17530966864842908512
14386348 63 17560807662482420478
14739800 52 18192703674025282576
15042514 8 18194125337959087171
15196674 1 18410857616223161831
15375358 24 17988924474692539134
16752209 62 18410004464299298939
16945 1 18411415150739774495
16988056 13 15522903129439044516
17804303 29 18341894146969371401
18186145 218 17632858607594450251
200 152 16153701050611926270
20510252 161 18272371971031800617
20645477 56 18413674612257910797
20645477 70 14924486607997953242
21033648 29 17561071514728346168
21065198 48 18113611270741274330
21065201 7 18343581867316962106
21267235 1 18336553832005181395
21792961 116 17703805725923675996
2297311 6 18270973434805937366
23175994 123 16988570129661260856
23366157 5 17898573072800677499
23402539 116 18412822499399583972
23557571 272 18272938253922177780
23559900 14 18200881669386142174
3268164 11 18271516568196869829
3472631 163 18408326588059650660
34797466 226 17916041220933046236
38570 142 16879949372301822940
4028521 119 17988642965198087737
4214541 1 18410857659531342564
474 4 16952262147389901668
495365 180 17417519208118737926
5104073 3 18336828593562679530
573450 72 18260821596775848914
77492 1 17748821947413705710
7808743 9 18337954489233050569

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.74
2.12
1.1
6.58
0.29
-0.28
-3.88
0.63
-3.72
0.08
1.5
-0.03
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.839

> <PUBCHEM_SHAPE_VOLUME>
208.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$