5484207
  -OEChem-04252413373D

 26 28  0     1  0  0  0  0  0999 V2000
    2.1062    1.9369   -0.0582 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -1.3451    0.6822 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -0.4601   -0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -1.5216   -1.2745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6892   -1.0188   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -0.5381    0.7866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    1.2121   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -0.1484    0.7123 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7324    1.3871    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    0.3929    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.2094    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -0.7927   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811   -0.6683    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    0.7315   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3706   -1.2634    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954    1.4858   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770   -0.5027   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    0.9034   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2309   -0.5093    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247    1.8188    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438    1.7768   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -1.4817    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016   -2.2910    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    2.5136   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873    1.4508   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0092   -0.8736   -1.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5484207

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.33
10 0.2
11 0.27
12 0.66
13 0.12
14 0.42
15 -0.14
16 -0.14
17 0.54
18 -0.14
2 -0.2
22 0.4
23 0.15
24 0.15
25 0.15
26 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.87
7 -0.62
8 0.43
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0053AEAF00000001

> <PUBCHEM_MMFF94_ENERGY>
41.5149

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17240202136006518841
11128504 68 16950570990751917062
12236239 1 16660642942808621242
12403259 415 18333723620403386133
12596602 18 14692279673058990942
12916748 109 18187082875402993553
13081056 2 18409444812748775313
13288520 33 18410857655199315495
13533116 47 17561366192402953730
13675066 3 18272363204697711145
13760787 5 16128649764847391808
14251718 22 18333453149026827644
14350574 20 18410858767258260973
14386348 63 18343586231050973894
14573314 32 18410856538175522390
14866123 147 17336194762577851650
15196674 1 18335416880936392217
15536298 74 18409163350451387640
15788980 27 16988840562298236397
15848702 151 18059861631795346967
15961568 22 17749952292791932244
17804303 29 18335138700426268937
17834072 33 18413108394182666908
17834072 8 18335415751597078117
17844677 252 18272938219293816993
17870717 6 18409737231397101951
18186145 218 18261384542418751313
19141452 34 18130507535024924207
19784866 240 17489036980702139390
200 152 17704352160535607083
20374829 77 18409446956095568578
20645477 70 18131354098811547462
20871999 31 18187654578636849020
21033650 10 17388273238544626804
21150785 3 16443070538375115455
21267235 1 18334299790513648611
221357 26 18411696591135233141
221490 88 18262806301158049320
2215653 11 18343016653751804237
2297311 6 18410299099045099253
23175994 123 17846498140803933601
23402539 116 18273206504968936229
23557571 272 18407761417254455813
23559900 14 18411975901332505728
239999 70 18411981377942899922
29717793 49 18343295986009397517
3004659 81 17968941882309874458
3545911 37 18341048622686185592
4214541 1 18409164403066521689
4463277 69 17346045455097758494
474 4 16371577041142076180
4990 188 18410856534149632118
5104073 3 18408599271011317113
5281201 14 18411702088529802876
59755656 215 18334010576080080791
633830 44 18409720764371000749
69090 78 18341325686573110587
7364860 26 18269275832430591288
77779 3 18409445907875829937
90127 26 18259708903972972193
9709674 26 18263645241325442370

> <PUBCHEM_SHAPE_MULTIPOLES>
350.56
11.4
1.72
0.87
0.24
0.36
0.07
-2.1
2.03
-0.08
0.09
-0.62
-0.14
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.625

> <PUBCHEM_SHAPE_VOLUME>
197.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$