459117
  -OEChem-05082413553D

 26 28  0     0  0  0  0  0  0999 V2000
    0.1441    1.4883    0.1886 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -1.0689   -0.1349 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440    0.7525    0.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    0.6477    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947   -0.7168   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    0.0056    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    0.0172    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    1.1590    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -1.5990   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    0.2646    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948   -1.0968   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -1.1555    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2001   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -1.1454    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    1.2101   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    0.0373    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    2.2235    0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -2.6644   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293   -1.7887   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220   -2.0890    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    2.1395   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811   -2.0583    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517    2.1292   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0061    0.0449    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231    0.1125    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5135    1.7416    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
459117

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.9
4 0.04
5 0.23
6 0.33
7 0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 4 5 6 rings
6 4 5 8 9 10 11 rings
6 7 12 13 14 15 16 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>
0007016D00000001

> <PUBCHEM_MMFF94_ENERGY>
51.6523

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.517

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18186799150248645629
10608611 8 18409726253455528717
11401426 45 18411416223943255448
11471102 20 18413387622944021268
11615757 297 17704356584526027907
12032990 46 18411985745196652647
12107183 9 17689433784917074937
12236239 1 17203892959332616081
13214271 11 18411416224323024911
13296908 3 18410856542697407655
13675066 3 18342173392573192752
14123238 8 18410573998041634285
14252887 29 17703518726785546750
15196674 1 18410855438653331814
15219456 202 18411138021979609207
15375358 24 18409450280010151427
15536298 74 18342176648369419142
17834072 33 18271804652764303711
17834074 16 18409168813865916435
18186145 218 17967247572622575863
18522853 276 18341896290116003473
200 152 17989202651408659819
20279233 1 18334301967434398155
20645477 56 18260546693779946845
20645477 70 18200594696461383150
21267235 1 18411428305691787199
221490 88 18264213684789844659
22485316 2 18409165502282574939
22854114 59 18413389847315093963
23402539 116 17312816082795972629
23402655 69 18343581824018726924
23557571 272 17603862291083733005
23559900 14 18338795594496048754
26918003 58 18410290306882950106
33824 294 18410011009924624506
34934 24 18411694378936873407
3545911 37 18410576184443835981
42 15 18335422356882226207
4214541 1 18409730634401161965
474 4 16588880125467153972
4921388 177 16443640081298372715
4990 188 18131359596211236094
5104073 3 18410573950812825723
542803 24 17022625277380196773
69090 78 18413105074194266847
77779 3 18410013225868747127
8809292 202 18261116296363318779
9709674 26 18409174319935323387

> <PUBCHEM_SHAPE_MULTIPOLES>
323.16
10.33
1.6
0.64
0.34
0.05
0
-0.26
0.03
-0.04
0
0.07
-0.01
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.379

> <PUBCHEM_SHAPE_VOLUME>
176.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$