68313
  -OEChem-04192405193D

 27 27  0     0  0  0  0  0  0999 V2000
   -4.3634   -0.0407   -0.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049   -0.2646    0.0266 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    0.0913    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.2813   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.0559    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9639    1.2023   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -1.1226    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050    1.0779    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.7230   -1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    1.1695   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -1.1554    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -0.0094   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140    1.0978    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.5899    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    0.3936   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -1.2905   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    2.1246   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -2.0207    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    1.3469    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.8451   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    1.1231    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -0.7610   -0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531   -0.0731   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -1.7414   -1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    2.0690   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873   -2.0768    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    0.8377   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68313

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 -0.15
12 0.08
17 0.15
18 0.15
2 -0.81
25 0.15
26 0.15
27 0.45
3 0.14
4 0.27
5 -0.14
6 -0.15
7 -0.15
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 cation
6 5 6 7 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00010AD900000001

> <PUBCHEM_MMFF94_ENERGY>
28.2262

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410854377801677962
12932764 1 18260271824161860984
13024252 1 16950286213214374419
13296908 3 18272374182992737738
14325111 11 18408321064594018304
14911166 2 18334285483982678551
14993402 34 17676487241858837365
15775835 57 16587743131306064966
18186145 218 18410576158753244584
200 152 17203609263778802550
20201158 50 18273218586173941022
20279233 1 18343022207519161410
20645476 183 17240483628326732851
20645477 70 17846782875919245782
21119208 17 17967535666249358838
21293036 1 18334289873027863169
22485316 2 17346594192408278422
23402539 116 18335972121238498381
23559900 14 18409728474401688962
2748010 2 17973153217632797969
528716 315 18114187444709056699
57812782 119 18413952780595015734
93112 12 18408327696239794622

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
7.81
1.23
0.89
4
0.1
-0.03
-0.24
-2.03
-0.2
0.03
0.37
-0.07
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.538

> <PUBCHEM_SHAPE_VOLUME>
140.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$