676834
  -OEChem-04182406193D

 26 27  0     0  0  0  0  0  0999 V2000
   -5.3965    2.0211    0.0338 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -2.4680   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    1.3966    0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262    0.7466   -1.0877 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2488    0.6507    1.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469   -0.3382   -0.0038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    1.5676    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6647    0.4947    0.0059 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6761   -0.9239   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572   -0.6167   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -1.4033   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428   -0.6294   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.7346    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -1.2522   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    0.8592    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269    0.0189   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -0.1619   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.2673    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    1.0400    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673   -2.4862   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -0.7645   -2.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -0.9524    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276    0.0510   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -0.1381    2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871   -0.7238   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    2.5810    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
676834

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.38
10 0.03
11 -0.18
12 -0.15
13 -0.15
14 0.62
15 0.62
16 0.13
17 -0.15
18 -0.15
19 0.5
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
26 0.37
3 -0.57
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000A53E200000001

> <PUBCHEM_MMFF94_ENERGY>
57.8078

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.869

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17346593045989653257
10498660 4 18342177734843450113
11132069 177 18409172090952148837
11471102 20 15985386698857925682
12236239 1 17821728338210086554
12390115 104 18058180431947512513
12403259 415 17845937432991875288
12403814 3 17458343010149107901
12616971 3 17313101956125006460
12730499 353 17489590047645798815
13214271 11 18272647969851459735
13760787 19 18334292054565586978
14341114 328 18113618997514091972
15196674 1 18410856521423115687
15209294 21 18187081749868289230
15375358 24 18131069307935240549
17980427 23 18187649153803147588
18186145 218 15697993055033602522
19050596 39 17676209073811830569
200 152 16226040128295815583
20645477 56 18412267212248092909
20645477 70 16702028517396744294
23402539 116 18411976992396357430
23402655 69 17060337383941568657
23557571 272 18272661180865043383
23559900 14 18271251521570643878
2916195 48 18129370648580929376
293599 30 18339927009420435281
296302 2 17967813825674743217
3472631 163 18408606946339420629
34934 24 18336543833452749895
3545911 37 18411985728248879190
4340502 62 16588318129439486561
474 4 17313394486495464228
5104073 3 18335981991131744258
542803 24 17821449058109233780
77492 1 17748826327832169079
7808743 9 18410292480337329577

> <PUBCHEM_SHAPE_MULTIPOLES>
356.44
10.88
1.79
1.02
2.03
0.3
0
-5.49
-0.12
-2.49
0
1.2
0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.6

> <PUBCHEM_SHAPE_VOLUME>
198.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$