54750414
  -OEChem-03252322533D

 36 38  0     1  0  0  0  0  0999 V2000
    2.1814   -1.7393    0.1997 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6793   -1.0395    0.1933 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427   -1.7950    1.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -2.9499   -0.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    2.5393    0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    2.3692   -0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4256    0.1953    0.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6169   -1.9087    0.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -0.7418   -0.7171 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3376    0.1934   -0.0644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071    1.5012   -0.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -0.7377    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    0.6510    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    0.5975   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    1.2484    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -1.3363    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -0.8262   -2.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029    1.4460    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    1.1630   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0130   -0.5249    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743    0.8624    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    0.3773   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013   -0.0858    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    1.2336   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3830   -0.6926    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990   -2.4154    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -1.8590   -2.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -0.4748   -2.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463   -0.2187   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.5316    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0028   -0.9710    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7578    1.4945    0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0494   -0.7726    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    2.8602    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    2.0542   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2928   -0.2536    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  2  0  0  0  0
  7 25  1  0  0  0  0
  7 36  1  0  0  0  0
  8 25  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 10 33  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54750414

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
3
13
18
22
21
4
9
19
8
17
10
23
7
12
16
1
6
15
14
11
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.45
10 -0.49
11 -0.57
12 -0.01
13 0.03
14 0.21
15 0.05
16 -0.15
17 0.36
18 -0.15
19 0.62
2 -0.08
20 -0.15
21 -0.15
22 0.44
23 -0.05
24 0.08
25 0.81
26 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.37
34 0.45
35 0.15
36 0.5
4 -0.65
5 -0.53
6 -0.57
7 -0.65
8 -0.57
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 25 anion
5 2 11 22 23 24 rings
6 1 9 12 13 14 15 rings
6 12 13 16 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14

> <PUBCHEM_CONFORMER_ID>
03436CCE00000002

> <PUBCHEM_MMFF94_ENERGY>
63.1749

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337944693240583624
11421498 54 16773806844234779234
11578080 2 17098042841941046732
11963148 33 18335695061557947922
12107183 9 17550111359753401113
12166972 35 17458065988763592957
12236239 1 17989207044706789505
12516196 113 18411418418925082729
12596602 18 18060143132868896585
12616971 3 17489581303366957141
13073987 5 18338238163944582265
13402501 40 18333732433396416987
13685833 64 18335423474059000537
13899415 154 17847065501688923752
14341114 176 18413390942621646025
14787075 74 18334575742109545586
15196674 1 18409446960005459496
15475509 35 17677874796132939352
15927050 60 17622443161852750964
17492 89 18122341273192275314
17857418 61 18408603669648339659
1813 80 17167583765226261269
21197605 99 18267870656127357227
21267235 1 18411142424083645772
21344244 181 17560534936734414118
21521721 280 18059293270668605192
21623969 137 18412267237538154135
22224240 67 17489581277238197342
23522609 53 18193307180537540021
23557571 272 17530960259557896829
23559900 14 18336260258453718881
239999 70 18342181050958980134
25222932 49 18411976992460109423
3004659 81 17967813851170480737
3009799 131 13334737942384521998
3178227 256 18272370905880223032
34797466 226 17489313009655258364
3545911 37 18411136944138022681
4073 2 18114468937488181227
4214541 1 18410011010161877833
4325135 7 18407478868530340975
4340502 62 18187641423384078130
465052 167 18342740719456971996
5104073 3 18270393884820040728
5486654 2 18334582360538175630
59682541 35 18411130381797325168
59755656 215 18259984872690722427
9999458 23 18187363272743975964

> <PUBCHEM_SHAPE_MULTIPOLES>
472.03
16.18
2.28
0.96
20.87
0.21
-0.34
2.45
2.37
-1.06
0.13
-0.42
0.31
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1002.462

> <PUBCHEM_SHAPE_VOLUME>
264.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$