72150
  -OEChem-05102409233D

 18 18  0     1  0  0  0  0  0999 V2000
   -0.8840   -1.8204   -0.3784 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -0.3520    0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5016    0.0197    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650    1.6257   -0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    1.2448   -0.9352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.5586    0.4205 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -0.3638    0.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8778   -1.4632   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833   -0.2966    0.5420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3606    0.4322    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532    0.4150   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -0.7700    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627   -0.5271    1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -1.1354   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -2.3582   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    1.2081    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    0.1527   -0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    0.4790    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72150

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
4
16
7
14
9
13
10
6
17
5
15
8
2
11
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
10 0.66
11 0.66
16 0.36
17 0.5
18 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 -0.9
7 0.33
8 0.23
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000119D600000001

> <PUBCHEM_MMFF94_ENERGY>
14.999

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18343021060356926014
11062470 55 11815896751560592355
12897270 3 18341892965631929205
12932764 1 18113893879541774202
13380535 76 18343019999426404079
13839132 238 17751356179823514429
14325111 11 18412826914546816593
14390081 3 18260827090081393681
15775835 57 18337679736032710252
16945 1 18411413982075984378
17844478 74 18260277343173808665
19973954 147 18264489473214238853
20653085 51 18337116756008957258
21028194 46 18409731763544829784
21040471 1 18272081721099540706
23211744 41 18186802435634817867
23235685 24 18202562869429590675
23552423 10 18337668745469985938
2748010 2 18127973211950823242
5084963 1 18341047509925418666

> <PUBCHEM_SHAPE_MULTIPOLES>
201.77
4.73
1.59
0.78
0.22
0.43
0.05
-1.42
-0.15
0.07
0.36
-0.24
-0.02
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.237

> <PUBCHEM_SHAPE_VOLUME>
122

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$