23510998
  -OEChem-05072414323D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.3541   -0.1543    0.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716    0.7662   -0.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643   -0.0052   -0.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583   -0.6152   -0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -0.1175    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899    0.4281   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -0.0428   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920   -0.2650   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2477    1.0516   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836   -0.8395   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4848   -1.2491    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.3491    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    1.0888   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -1.1860   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -1.2117    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    1.0025    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.9583   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3465   -1.5626   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -2.1624    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.3379    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    2.0071   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -2.1763   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4471   -2.1003    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    1.7290    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696    0.8422   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3414   -0.8251   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443   -1.5343   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528    0.0518    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23510998

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.15
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 -0.08
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
27 0.4
28 0.4
3 -0.9
4 -0.9
5 0.08
6 0.08
7 0.1
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 3 donor
1 4 cation
1 4 donor
6 5 7 9 11 13 15 rings
6 6 8 10 12 14 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>
0166BFD600000002

> <PUBCHEM_MMFF94_ENERGY>
67.3889

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 11746937581458574718
11315181 36 18413111666858056272
12815109 37 18411981360124824662
14123238 8 18342739615318041389
14252887 29 17203055101903339182
14386348 63 18410294713498251103
15242439 84 18334575745750372121
15375358 24 18410857672047174107
15961568 22 17532091768898347988
17834072 33 18202280333516810716
17834072 8 18187361026217376895
18186145 218 16226045651692154693
1986462 14 18259706700722866029
200 152 17703789210803783721
20279233 1 18411144635986690818
20374829 77 18334293171283210675
20645477 56 18187365403047754621
20645477 70 18201721713112340326
21065201 7 18040710385407132352
21267235 1 18335428975801369307
22485316 2 18411699897943423022
22646028 1 17418374696541420996
23402539 116 18413101754390126181
23402655 69 18341896294347550276
23557571 272 18334576806681641389
23559900 14 18338231669321307360
26918003 58 18273496779663619434
2871803 45 18409168783917176922
3268164 11 17530954787858764773
33824 294 18341895169557105918
351380 180 18410853273995108910
3545911 37 18259985968218365787
4028521 119 18040990722792567829
4214541 1 18410575063447062569
5104073 3 18411984684371431984
69090 78 18342174487995854391
77779 3 18411139147034284817
9709674 26 18410300241169198971
9971528 1 17748827436550858452

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
12.16
1.35
0.75
0.1
0.01
0.01
-1.25
-1.41
0.1
0.03
-0.13
-0.05
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.364

> <PUBCHEM_SHAPE_VOLUME>
169.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$