9551574
  -OEChem-11151304023D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.9012    1.7250   -0.1635 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    1.5242    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -0.6621    0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -0.8001    0.3537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695    0.3463    0.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -1.9303   -0.3514 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.2942   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023    0.0560    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    0.8726   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7093   -0.6305   -0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.4233    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901    0.8558   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1408   -0.4863    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9677   -0.7158    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    0.2805    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    1.3279   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2283   -1.3860    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7439    0.4168   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204   -0.9229   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -1.1706   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070   -0.7905    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340    0.9022    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    1.0686   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    0.6506   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    1.7920   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -1.4788    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    0.2195   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.9005   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -1.5239    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    2.3725   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0649   -2.4347    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    0.7615   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -1.6170   -0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -2.6911   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -2.1102   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  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
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9551574

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
21
41
28
7
25
10
22
29
19
33
24
42
38
45
14
30
20
12
39
26
8
32
31
37
40
23
9
34
43
36
11
15
13
44
6
2
16
18
35
3
17
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
11 0.57
12 0.04
13 0.23
14 0.56
15 0.5
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
29 0.37
3 -0.49
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.57
5 -0.58
6 -0.85
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 6 donor
3 4 5 15 cation
3 7 9 10 hydrophobe
5 1 4 12 13 15 rings
6 12 13 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0091BED600000001

> <PUBCHEM_MMFF94_ENERGY>
42.1528

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18260829306184149385
10670039 82 18334862663158094156
10912923 1 17312814978920825473
10968037 39 18333168371594812639
11128504 68 17676209095613877196
11315181 36 18273217503810508265
11488393 25 17488197988679596414
11524674 6 16702019794671867047
12107183 9 17175442885421175792
12166972 35 18040720285428634220
12236239 1 17312820476499965499
12390115 104 18128543657129358145
12403259 415 18342448257622018152
12596602 18 15719395035962365705
12616971 3 14620512363249653809
12916748 109 18201998833345406816
13288520 33 18412262844345441701
13533116 47 15574984040988879264
13551218 46 12175634948820317860
13668630 136 16272210786357067854
1420 363 18131633391522735467
14251764 18 18040711464398699090
14528608 73 17967817175854852748
15183329 4 18335147454038889446
17834072 33 17821729446633311388
17834072 8 17989488520110592590
17834076 25 17603585222711526634
17844677 252 17704356575899625048
1813 80 14404914608569203728
18681886 176 18336262435690732488
19489759 90 18259702294228858147
200 152 17418089910482529073
20645477 56 18334573500405889205
21267235 1 18336830879350294131
21315763 178 11743836928830673172
21709351 56 18410003356150140829
221357 26 18202562865419888800
2297311 6 18413111654020750281
23035841 295 18409730655717691075
23402539 116 18186794786366550943
23557571 272 18412830153284870053
23559900 14 18411975871262141657
300161 21 14707205539094842937
3004659 81 18334858286907860738
34797466 226 18271537480345492524
3545911 37 18410291398316248569
4325135 7 18113900455379284775
4990 188 17917998269714293862
5104073 3 18338513037366720635
542803 24 17312820472220829001
54446538 1 17967534567265459812
59755656 215 18343022160100811886
59755656 520 17603583040842520483

> <PUBCHEM_SHAPE_MULTIPOLES>
369.07
15.75
1.53
0.92
9.5
0.07
-0.09
-0.51
-3.41
-1
-0.08
1.07
0.2
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.481

> <PUBCHEM_SHAPE_VOLUME>
213.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$