53477624
  -OEChem-10012103433D

 23 23  0     0  0  0  0  0  0999 V2000
   -1.4482   -0.3416    1.3923 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -0.7571   -0.4637 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    0.2478    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -0.5719   -1.9775 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0456   -2.1474   -0.0223 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7304   -0.2350    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745   -1.8186    0.6753 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3976   -0.6769   -1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.8449   -0.8088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    1.3062    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    0.9176    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521    0.3252    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381    1.4274   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    2.5232   -1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645   -0.1001    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7300   -0.9437   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    1.3804    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    2.3044    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -0.6732    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325    0.6676    1.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    2.2813   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    2.7025   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    3.4539   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  3   4  -1   5  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53477624

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
29
7
26
23
18
6
3
5
27
2
14
4
17
12
15
19
13
20
22
8
9
25
11
28
24
16
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.08
10 0.18
11 -0.14
12 0.28
13 0.05
14 0.18
15 0.15
16 1.03
2 1.37
3 -0.55
4 -1.03
5 -1.03
6 -1.03
7 -0.9
8 -0.9
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 16 anion
4 2 4 5 6 anion
5 1 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
033000F800000001

> <PUBCHEM_MMFF94_ENERGY>
20.7553

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17967246529272622493
12202030 40 18272357638457103304
12251169 10 14333125299320366137
12596602 18 14692284092538218234
12892183 10 14692574316315630179
13571099 52 9151180865339960977
15375462 189 15482665776155468794
15375462 478 15626229017672957337
192875 21 16370444449871053348
19766037 51 18413111662373236795
19862831 5 16732983115450422376
20374829 77 18335692849812287939
20388580 30 18189339133540496621
20645477 70 17774708857593827845
20671657 53 18260553358893950517
20871999 31 18040429975898938917
21475661 188 9078851670492552731
22620623 9 18338228259444413157
23382010 3 15647053823711391665
23402539 116 17822286856195043280
23500284 214 8502372252044255261
23557571 272 18188754094417732776
23559900 14 17967810587544039976
27216 239 7924469988684108846
2748010 2 16881043532163165473
3286 77 17774999111177743032
4463277 69 18059284474512097407
474 4 10953455211180023655
5262128 65 17677351428144605508
7364860 26 17974568306077875681
83771 10 17847057796332601464
84936 31 17982162628216253209
94968 8 18131070454633739530

> <PUBCHEM_SHAPE_MULTIPOLES>
296.77
7.96
1.94
1.55
1.66
0.44
0.03
-5.39
-2.39
-0.36
-0.38
0.44
0.25
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.184

> <PUBCHEM_SHAPE_VOLUME>
180.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$