13708
  -OEChem-04262422083D

 26 26  0     0  0  0  0  0  0999 V2000
    2.5918    0.1518    0.4700 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -0.9303    0.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    1.0259   -0.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -0.7371    0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855    0.9470    1.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -0.6541   -0.3032 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3756    1.4746   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    0.2779   -0.1227 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0814   -0.6333    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -1.6556   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    0.6880    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -0.0309   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -1.3534   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    0.9899    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.9807   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851   -1.5410   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105   -2.6869   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.5140    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -2.1741   -0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    2.0315    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    2.4643   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    1.4950   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    2.7376   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -0.9331   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246   -2.3223   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -2.0118   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
13708

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.51
10 -0.15
11 -0.15
12 0.13
13 -0.15
14 -0.15
15 0.28
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.35
20 0.15
3 -0.55
4 -0.55
5 -0.7
6 -0.52
7 -0.52
8 0.91
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
6 9 10 11 12 13 14 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>
1

> <PUBCHEM_CONFORMER_ID>
0000358C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.8675

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411972577022069611
12932764 1 17702670011120009662
13675066 3 18413384354178724451
13760787 5 18409451397270996797
14115302 16 18342460339770800610
15196674 1 18409450293195584269
15342168 16 16806741765904302012
15536298 74 18408606985046600692
15775835 57 18187088407278893676
18186145 218 17385999598226167926
200 152 16773791472351543547
20279233 1 16845575331207461998
20369508 70 17489584554846675386
20645476 183 18264213684573787846
20645477 70 18411704279221716782
212847 35 18342458131746420361
2255824 54 18186518809217271042
23402539 116 18131060498772693725
23557571 272 17344058839012038306
23559900 14 18342457032783334126
3286 77 17775000163761345544
474 4 17096374010950034620
4990 188 17989489597751920575
5104073 3 18335703866192315369
537710 114 18411702114484268353
633830 44 18113052744535608767
69090 78 17988634199096172103
7364860 26 18340488963062678756
9981440 41 17613158885936803640

> <PUBCHEM_SHAPE_MULTIPOLES>
292.93
8.9
1.78
0.94
2.64
0.1
-0.17
0.78
1.56
-0.89
0.36
-0.96
0.26
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.869

> <PUBCHEM_SHAPE_VOLUME>
174.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$