56991395
  -OEChem-04262401533D

 27 28  0     0  0  0  0  0  0999 V2000
    0.0879   -0.9130    0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553    0.1096    0.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    0.7321   -0.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -0.5108    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    0.1103    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510    0.3141   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    0.5513   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449   -1.1605    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    0.9637   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.7481    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680    0.9819    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -0.7615   -0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412    0.9819    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -0.7614   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    0.1103   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    1.0610   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.9882    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    1.7917   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.2623    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    0.6840    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602    1.6664    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -1.4470   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    1.6606    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4674   -1.4394   -1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    0.1105   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.5010   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921    0.2603    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56991395

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
6
11
2
8
7
12
9
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.06
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 -0.52
20 0.4
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 -0.9
4 0.08
5 0.1
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
03659EA300000001

> <PUBCHEM_MMFF94_ENERGY>
59.3483

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18113905957026772720
10680689 15 16630525154982163783
10912923 1 18411696578070840611
11471102 20 17822008709923423630
12236239 1 18411980256260181335
12507557 5 17749393701791737965
13167823 11 18343580711606814662
13675066 3 15213021552574695003
14123238 8 18334575745940276139
14252887 29 16732983090155411450
14386348 63 15863789482558196811
15242439 84 15482671269017732979
15375358 24 16225765211644254923
18186145 218 17822014189742784107
200 152 18260543433561736767
20279233 1 15936412229989179411
20300324 65 17989205962759879787
204376 136 17676211285736169882
20645477 56 17418098676996226385
20645477 70 17458615671309946066
22854114 59 17095243618074454499
2297311 6 16845579733701888689
23048698 100 18260266326129039787
23402539 116 17917709106498385460
23402655 69 18408601439832332405
23557571 272 16774086150121136417
23559900 14 16916795037228985500
26918003 58 16805325495906211617
300161 21 18411974754554729197
3268164 11 17561073684214584757
351380 180 16660640760986321069
3545911 37 18113340824997947475
42 15 12107503736542826152
474 4 18113903796689916760
4990 188 16702026370160781598
542803 24 18413671305164702385
573450 72 18201430342620481371
9971528 1 18334296444739250532

> <PUBCHEM_SHAPE_MULTIPOLES>
292.86
11.28
1.13
1
0.1
0.02
0.03
-1.85
0.36
0.05
-0.05
-0.19
-0.02
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.934

> <PUBCHEM_SHAPE_VOLUME>
162

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$