215436
  -OEChem-04262421543D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.7596   -0.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    1.9929   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.2851    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -1.5168    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5959    0.1012   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226    0.7191    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -1.2745   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    0.7572   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    2.1384    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -2.4048   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    0.4878    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -0.6131    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -0.2045    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    2.2575    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    2.6472   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    2.6465    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -3.3676   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -2.3809    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -2.3805   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    1.1098    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    1.1092   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -0.1969    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -1.2551   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -1.2543    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
215436

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
6
7
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.18
11 0.28
13 0.27
2 -0.57
3 0.3
4 -0.71
5 -0.09
6 -0.33
7 0.11
8 0.81
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 4 acceptor
5 3 4 5 6 7 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>
0003498C00000001

> <PUBCHEM_MMFF94_ENERGY>
10.3412

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409169939305460617
11471102 20 18410006598971683845
12897270 3 18337108969222771541
13380535 76 18339358694751888594
14251717 144 18411694418129473967
14325111 11 18410575110854973281
16945 1 18410573959650796134
17990270 104 18194683670289272275
193761 8 17978511163269458822
20201158 50 18334295327821192387
20645477 70 18412539891263903919
21040471 1 18338517572646351936
23552423 10 18337112237751029437
2748010 2 18194130839342084366
5084963 1 18130787811272703320
581208 293 18340198678590832465

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
4.99
2.26
0.59
5.01
0.34
0
-0.39
0
-1.05
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
458.973

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$