6088
  -OEChem-04252414553D

 27 28  0     0  0  0  0  0  0999 V2000
    1.3302   -1.9994   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    0.4569    0.2282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -0.7677    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.3682    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7572    0.0853    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -0.7122   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.0394   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152   -2.0429    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    1.4637    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   -0.1983   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    1.9918    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    1.1717   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8148    0.8797   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1648   -1.1967    1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.4622    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655   -0.8098   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1865    0.8557   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -2.9777    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -2.7963   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    2.1176    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -0.8359   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    1.2287    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    3.0543    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    1.6030   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    0.0635   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3916    1.7382   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7926    1.1765   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6088

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 0.03
10 -0.15
11 -0.15
12 -0.15
13 0.27
18 0.15
19 0.27
2 -0.9
20 0.15
21 0.15
22 0.36
23 0.15
24 0.15
3 -0.18
4 0.18
6 -0.15
7 0.27
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
5 1 3 5 6 8 rings
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000017C800000001

> <PUBCHEM_MMFF94_ENERGY>
14.9217

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335422408738357961
11031198 65 18409736157533828527
11471102 20 18411699863599411549
12654215 9 18409169900513669864
12730499 353 18334299743427283459
13380535 76 18410576214292543778
13922767 16 18410571790702835376
14251717 144 18341892961505611151
14415576 193 18408605851085648221
14911166 2 18341625810577148758
15219456 202 18334021613744806291
15279308 100 18265904729510323996
15775835 57 18413389864774583677
16945 1 18270982201324792418
18186145 218 18272101520940758913
20606313 2 18411136913630139941
20645477 70 18341895135102370207
20820808 20 18412824689827675451
21524375 3 18336261340131154643
21639500 275 18413100667457321493
22289505 5 18265040341825817469
231179 274 17967808340885689037
23402539 116 18342729758658416468
23402655 69 18343300349527520861
23559900 14 17913233090175000340
25 1 18410294713572136615
2748010 2 18054244386187886122
276578 36 16370440042654255041
3060560 45 18343300344768349767
4072396 5 18337095788400722130
528886 8 18341333383238654394

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
6.73
1.95
0.81
8.51
0.32
0.01
-3.41
-1.86
-1.08
-0.02
0.28
-0.04
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.959

> <PUBCHEM_SHAPE_VOLUME>
146.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$