9547814
  -OEChem-05042412533D

 36 38  0     0  0  0  0  0  0999 V2000
   -5.6263    0.4998    2.0637 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    2.1109    0.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -0.5107    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -3.2358   -0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    0.6191   -0.0580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    0.3498   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -0.9734   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211   -0.3838   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -2.0640   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203    1.3797    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -1.2636   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -1.6816   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    0.0140   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863    1.0923    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.2253    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    0.0705    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540    0.3337   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214    0.4459    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7971    0.7090   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5308    0.7651   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579    2.7269   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -0.7783    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088    1.5750    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    2.4103    0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -2.2859   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232   -2.4726   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -0.1748    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    0.2954   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2717    0.9577   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5765    1.0573   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651    3.5126   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    3.1812   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767    1.9970   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   -0.9803    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -1.6584    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4356    0.0875    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9547814

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
4
10
6
12
5
11
1
7
8
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 -0.15
11 -0.15
12 -0.14
13 0.03
14 0.08
15 0.08
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.57
5 -0.6
6 0.1
7 0.09
8 0.07
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0091B02600000003

> <PUBCHEM_MMFF94_ENERGY>
89.9487

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749389325083179672
10411042 1 17691406308915597958
10906281 52 18130514123688937076
11545043 162 16950280676569130049
12236239 1 17418089884755027007
12390115 104 18197231440493805637
12403259 415 18113901554616781309
12616971 3 18343580741687065780
12644460 14 18335698291283027866
12788726 201 17775019980709418520
12892183 10 16660635263343831441
13140716 1 18338515347721683890
13533116 47 17417529108646381822
13540713 5 18120639487227833646
13583140 156 17313651694622115507
13631057 29 17987222504404278695
13675066 3 17603865615335334277
13760787 5 18341892999960142621
14294032 229 15697445400661750113
14341114 176 17531251668535467141
14790565 3 18341902886985914233
14848178 96 18128809931515207824
15196674 1 18338513148650793078
15475509 35 16515675620832210392
15788980 27 17676485047077892287
17844677 252 18040436581527355573
1813 80 17269768918569260199
18186145 218 18342177773429285406
19433438 28 17458343031038505077
204376 136 18411138069298200031
20612939 158 18413387631117458548
20739085 24 18335152963807372516
21033648 29 18114727292329344349
21033650 10 15984566449945223618
21054139 6 18058993069561020935
21236236 1 18339921644895837719
23402539 116 16630519622663327393
23536379 177 15697997410019593030
23557571 272 16878223040008687335
23559900 14 18201723968687549950
23569917 315 18272365386447367318
23569943 247 17557434180225774998
25147074 1 18268417096252580918
3178227 256 18334018259670831906
335352 9 18411979161940417510
34797466 226 14476674260541009569
350125 39 18408884010706659724
4072396 5 18265035973690998962
465052 167 17967533437599357730
474 4 18343019986736278143
5104073 3 18337666542114652266
542803 24 17704075096870351225
602551 16 16226339195790620801
633830 44 18131360699817397159
7495541 125 17313112950893267565
8272917 22 18271528593794406335
9999458 23 18113052736547099982

> <PUBCHEM_SHAPE_MULTIPOLES>
422.89
12.88
2.24
1.17
4.47
0.41
0.24
-5.27
2.7
-2.98
-0.56
1.43
-0.17
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.242

> <PUBCHEM_SHAPE_VOLUME>
230.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$