4173
  -OEChem-04162413003D

 21 21  0     0  0  0  0  0  0999 V2000
    3.2301    1.6554   -0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    1.6655   -0.1573 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6054    2.2340    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -0.4284    0.2301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -2.2460   -0.2496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    1.3468    0.0717 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3441    0.3929    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -1.7861    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    0.0050   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    0.8894   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.1345   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -2.5939    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.1799    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -0.2261    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.0557   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817    1.5152   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   -1.2180   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -3.6397   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -2.2422   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -2.5712    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954    2.4065    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
4173

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.28
11 0.08
12 0.18
17 0.15
2 -0.52
21 0.4
3 -0.52
4 0.05
5 -0.57
6 0.96
7 0.26
8 0.01
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
3 4 5 8 cation
5 4 5 8 9 11 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>
1

> <PUBCHEM_CONFORMER_ID>
0000104D00000001

> <PUBCHEM_MMFF94_ENERGY>
21.8682

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17113547467325439316
12423570 1 8117159255370340907
12716758 59 18268434701623882480
13380536 305 18051420565064735095
14614273 12 18260818341180180173
16945 1 18267568273059230995
193761 8 18410573946576340987
21040471 1 18340478993641510737
23402539 116 18054219114473709774
23552423 10 18336821992198133099
23559900 14 18273498984137409092
241688 4 16537641362851107595
2748010 2 18410857616465663959
5084963 1 17697865978535260089

> <PUBCHEM_SHAPE_MULTIPOLES>
214.4
3.24
2.95
0.68
1.42
0.82
0.01
-1.9
0.47
-0.04
-0.1
0.13
-0.01
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.876

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$