70679352
  -OEChem-04252416593D

 32 34  0     0  0  0  0  0  0999 V2000
    0.3808   -2.2312   -0.5134 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -0.1826    0.0158 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    1.5402    0.2061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987    0.1394    0.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680   -1.9492   -0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282    1.2641   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    1.6331   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    0.2153    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179   -1.0650    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -0.9543    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -0.6098   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.6624   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.0831   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8266   -0.9055    0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    1.2994   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0980   -0.3454    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    1.8597    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2621    1.0373    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    1.7759    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    1.6605   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899    1.0488   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.6819   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    1.8215    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    0.2478    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932    0.0214   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -2.0385    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -1.8464    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -1.9861    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409    1.9657   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9602   -0.9852    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    2.9361   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519    1.4736    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679352

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
5
9
8
4
7
10
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 0.18
10 -0.29
11 0.46
12 0.46
13 0.05
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.55
23 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.51
6 0.37
7 0.27
8 0.41
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
04367B3800000001

> <PUBCHEM_MMFF94_ENERGY>
48.0104

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18259424122224468440
12107183 9 17685768021787561601
12236239 1 18408602569899218186
12403259 118 18335411357618875705
12507557 5 18260547818734272205
12592029 89 18409732824592266986
12596602 18 17313104176454696649
12670546 56 17821721715549766875
12916748 109 18343027683085440593
13167823 11 18334855026030832963
13533116 47 17095796612684198107
13740256 8 8646478627095185069
13785724 45 17762053238478380442
14123255 352 18410289186228951085
14251764 18 18260261971934249152
14252887 29 13479132359227279818
14341114 176 18260272931931120371
15188451 53 15792305911706404313
15196674 1 18410012130552106701
1813 80 16298386851258408094
18222031 100 13190343486729140307
19784866 9 18411698747039894114
204376 136 18343303660794494031
20645477 56 18343302599620619092
21267235 1 18408892823857828922
212847 35 18343018891646218488
21524375 3 18413107260147958703
21652331 79 18407477769135140925
23402539 116 18202557389114631149
23559900 14 18126568912085194663
245318 6 17099482398904597988
2916195 48 17988915717233409656
335352 9 18411699868807125686
351380 180 18333450936986918273
3545911 37 18412266146874605456
38570 142 17315663896060374084
4214541 1 18408322189801642233
474 4 17749392632598049916
474229 33 18412545440198301623
5104073 3 18407759239710987289
542803 24 17704073992641561785
54446538 1 18407758140204912712
59755656 215 18272378521173685190
633830 44 18411979135316311806
6430166 295 18412261735726927676
77779 3 18335421274476608163
8272917 22 18410013191820810250
90127 26 18335713727632470114

> <PUBCHEM_SHAPE_MULTIPOLES>
354.36
12.37
2.05
0.72
0.28
0.13
0.03
-4.58
-1.84
0.18
0.31
0.2
0.03
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.235

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$