176077
  -OEChem-05072402373D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.5186   -1.2202    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -1.9754   -0.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    0.5711   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -0.4962   -0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    1.5903    0.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -0.8430   -0.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1380    0.5096   -0.3170 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0385   -0.7506   -0.4899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7286    0.4163    0.2192 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9424    1.7127    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    0.4853    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220   -1.6415   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    0.7338   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.6206   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    0.1980    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124    2.5196    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    2.0346   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097    1.4136    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    1.4518   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259    0.2377    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -0.5041    1.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273   -2.6885   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4574    1.3198    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -0.2393   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176077

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.27
11 0.28
18 0.36
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.9
6 0.28
7 0.27
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 cation
1 5 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0002AFCD00000001

> <PUBCHEM_MMFF94_ENERGY>
17.5912

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.839

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17894914091381754707
12423570 1 14085421332657062648
12897270 3 18343016709612772069
13380535 76 18335137630842275266
16945 1 18411698811406328949
20201158 50 18408886256393819439
21040471 1 17979915235149335028
23235685 24 18408318917057863068
23402655 69 18268412574390555389
23552423 10 18191871123718841927
241688 4 17977951185280601208
2748010 2 18194962937589450468
29004967 10 18413110554350652705
5084963 1 17751089015371924319
528886 8 18272081733920905103
63268167 104 18340488872309203001
68250623 7 18055924194651368597

> <PUBCHEM_SHAPE_MULTIPOLES>
197.92
3.68
1.72
0.79
1.33
0.06
0.13
-0.02
-0.67
-0.62
0.13
0.13
0.15
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
389.951

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$