7472
  -OEChem-04262406373D

 22 22  0     0  0  0  0  0  0999 V2000
    2.0975    0.0014   -0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -0.0010    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    0.0006   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    1.1902   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -1.1894    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   -0.0003    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8309    1.1757    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -1.1770   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    1.1898   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -1.1898    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    2.1317   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -2.1307    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    1.9247   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    0.9234    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    1.6238    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650   -0.9255   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -1.6369   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -1.9160    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    2.1226   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -2.1231    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    0.8613   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188   -0.8635    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  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 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7472

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.84
10 -0.15
11 0.15
12 0.15
19 0.15
2 -0.9
20 0.15
21 0.4
22 0.4
3 0.1
4 -0.15
5 -0.15
6 0.1
7 0.37
8 0.37
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001D3000000001

> <PUBCHEM_MMFF94_ENERGY>
49.8659

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18261669380338822841
12032990 46 18335711541657802483
12524768 44 18410291436633402582
12897270 3 18336263453149387359
12932764 1 17821723905866978192
14325111 11 18411136926662786825
16945 1 18186802482641866759
193761 8 17471852507202239725
19973954 147 18412827967172837976
20201158 50 18342740693719050438
20645464 45 18341043090657148720
20871998 184 18126852818018461703
21040471 1 18334575694210771028
23235685 24 18408879655108213249
23402655 69 18192690278222376685
23552423 10 18187087273481263390
2748010 2 18408887364379272446
29004967 10 18340491161410454360
369184 2 18273213101310559552
5084963 1 17968383338153570076

> <PUBCHEM_SHAPE_MULTIPOLES>
195.83
4.55
1.49
0.66
0.14
0
0
0
-0.01
0.38
0
0.1
0
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.744

> <PUBCHEM_SHAPE_VOLUME>
115.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$