24766551
  -OEChem-05052413293D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.1701    0.8301   -0.3969 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7588    0.0669    0.1963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.9893   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    0.4507   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598   -1.0258    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.1116   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    1.6233    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -1.5560    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    1.1400    1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -0.6844    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -1.7225   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    2.0559   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.4614   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    0.5858   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    1.0317    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -1.6163   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -1.1742    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -0.8692   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    2.4300    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6836   -1.0089    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -1.4624    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498   -2.6142    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    1.4248    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -0.3889    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -2.2514   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516   -2.0713   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
24766551

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
26
27
10
19
22
15
28
30
18
8
12
16
29
13
5
7
14
9
21
24
17
25
11
2
4
23
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.76
10 0.23
11 -0.3
18 0.15
19 0.15
2 -0.63
23 0.15
24 0.15
25 0.15
26 0.15
3 0.51
6 0.65
7 0.2
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 hydrophobe
3 1 2 6 cation
5 1 2 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0179E85700000001

> <PUBCHEM_MMFF94_ENERGY>
9.3017

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18059569226037080288
11769659 78 18114176398290678146
12006461 19 18336273439397172315
12897270 3 11530474532675500751
12932764 1 17774156932758333717
14128692 85 18113345197401138628
14252887 29 17898296249768595907
14390081 3 10303818695999296679
15775835 57 13038917624597480263
17357990 137 15266789947674524009
17841504 4 18202279242764091529
19766037 51 17386867147671918963
20201158 50 18340481162642544087
20281407 28 18335141977111684963
20645477 70 18341599460847598239
20711983 138 18342453695298183745
20715346 28 18338501032532252741
20871999 31 17530683195522836671
21028194 46 8934709028826718606
21061003 4 17989207010257250318
230 275 12823034048353781491
23402539 116 15140961700054064366
449060 23 17894630396239066587
8030462 33 14851874855509369701
8050 44 9511466610736677467

> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.56
1.8
1.03
1.26
0.23
0
3.88
0.6
-0.06
0.22
0.19
-0.14
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.83

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$