2130
  -OEChem-05092421393D

 28 30  0     0  0  0  0  0  0999 V2000
    2.7385    0.0003   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -0.0029    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -0.7575   -1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -0.6961    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876    1.4563   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -0.7582   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -0.6971    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    1.4502   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -1.4458    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2925    0.6949   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    0.7560    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518   -1.2947   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -1.1898    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    2.4889   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198   -1.7931   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -0.2897   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101   -0.1841    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -1.7304    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    1.9711   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    2.0138    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -1.4693    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600   -2.4881    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458    1.1932   -2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890    0.7089   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976    0.7712    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    1.2982    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    0.5227    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    0.4882   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2130

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.99
2 0.27
27 0.36
28 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000085200000001

> <PUBCHEM_MMFF94_ENERGY>
16.7343

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.967

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17825647981172467852
12423570 1 15580846563329995619
13024252 1 17095241419262117506
137420 1 13536492669398563589
14817 1 15121569780472054275
15557651 10 17899443920321466077
16945 1 18126879116081583369
241688 4 17483951580140535845
369184 2 18187079559814750496
5084963 1 18263078975889272936
68250623 7 18194131938827123981

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
2.09
1.49
1.49
1.22
0.22
0.03
0
0
-0.36
-0.03
-0.36
-0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.609

> <PUBCHEM_SHAPE_VOLUME>
116.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$