231345
  -OEChem-05062416563D

 23 23  0     1  0  0  0  0  0999 V2000
    1.6927   -1.8559    0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -0.0459   -0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -0.9571   -1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882   -1.5151    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    0.6931    0.8992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    0.4805    0.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0843    0.4316    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718    0.8354    0.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8273    1.6327   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844    1.4755   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -0.8124   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -0.3625    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    1.1926    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -0.5268    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652    1.5377    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3356    1.6286   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    2.6000   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    2.4483   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    0.8537   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.0190    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    1.5848    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -2.6942   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -0.8355   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
231345

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
7
2
5
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
11 0.66
12 0.66
2 -0.65
20 0.36
21 0.36
22 0.5
23 0.5
3 -0.57
4 -0.57
5 -0.99
6 0.33
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 11 anion
3 2 4 12 anion
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
000387B100000001

> <PUBCHEM_MMFF94_ENERGY>
19.7693

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.791

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17679279898361880044
12423570 1 13898865485422823584
16945 1 18409450322933385729
20201158 50 18409724084433584811
20653085 51 12686252572707337926
20711978 78 17489021557099974652
21922407 69 16630529518204628379
23552423 10 18335995237068989787
241688 4 18118689815912477225
2748010 2 18118398454126850757
29004967 10 18412265068474077353
5084963 1 18341902930325334136

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
3.13
1.68
1.18
1.45
0.17
-0.13
0.66
0.08
-0.33
-0.21
-0.32
0
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.907

> <PUBCHEM_SHAPE_VOLUME>
126.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$