9554684
  -OEChem-04262414153D

 35 37  0     0  0  0  0  0  0999 V2000
    0.3752    1.5149   -0.0972 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.9188   -0.3379 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    0.7388   -0.3501 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    0.0340    0.1717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234    1.7272   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    1.7511    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728    0.5580    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    0.4089    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156   -0.7619    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065   -0.7869    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416    0.2799   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -2.0291   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -0.9599   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -2.1277   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    0.3250   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7493   -0.1055    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810    1.2392   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431   -0.8873    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725    2.6717    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053    1.6403   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7507    2.0827    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618    2.4911   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1592    0.5811    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857    0.6419    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192   -0.9517   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614   -1.5716    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718   -2.9411   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -3.1029   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -1.0698    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7035    2.0364    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    1.5860   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    1.0629   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688   -0.9282    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -1.9049    0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -0.5702    1.9951 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 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9554684

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.14
11 0.04
12 -0.15
13 0.23
14 -0.15
15 0.5
16 0.44
17 0.37
18 0.37
2 -0.57
27 0.15
28 0.15
29 0.06
3 -0.58
4 -0.79
6 0.14
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0091CAFC00000002

> <PUBCHEM_MMFF94_ENERGY>
36.5229

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17835802272394767423
11315181 36 18260266382317087752
11401426 45 18201719556858980597
11578080 2 13253427897664037193
12107183 9 17758671153584635320
12119455 92 17060337422590896014
12236239 1 18040434399767838760
12390115 104 18058185946353185049
12596602 18 17676207991554230904
13140716 1 18195536015671724851
13167823 11 18260826016877627090
13533116 47 15697726909470359798
13551218 46 18261950739742241898
13862211 1 18411134775243095135
14251764 18 18409731789325189579
15042514 8 18266181828206179387
15196674 1 18411420579135273062
15375358 24 18060424607687331886
16945 1 18411426146072252207
17804303 29 18341896345729006168
1813 80 16950287269813603798
19489759 90 17918272043292474881
20281389 69 18335419067032632256
20645477 56 18342460348023125149
20645477 70 16558482881219065166
21267235 1 18336836367448287627
21279426 13 18126571119813714990
23175994 123 16988569034513172144
23366157 5 17899974130177605004
23402539 116 18272082807926558005
23559900 14 18201731617902718782
2748010 2 18195258719824845743
3004659 81 18335424544054463894
335352 9 18411138039101657893
34797466 226 17631464508929978404
34934 24 18411697664623817175
350125 39 18411141368118218641
3545911 37 18343305850942549638
4073 2 18041002908158229250
4214541 1 18410573998384714052
5104073 3 18339364183393065568
542803 24 18040436607549879436
559249 180 18334851680609921018
573450 72 18336256912452421722
59755656 215 18270687459452944438
7226269 152 18131351886397183056
9965369 4 18338231566373831154

> <PUBCHEM_SHAPE_MULTIPOLES>
359.34
12.53
1.96
0.72
15.36
0.28
-0.06
-2.27
-2.34
-1.38
0.11
0.21
0.03
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.549

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$