6991982
  -OEChem-06042102463D

 24 23  0     0  0  0  0  0  0999 V2000
   -0.4215   -1.0846    0.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.9612   -0.8983 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6321    0.6176    0.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.0722   -0.1077 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0776    0.7802    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.0398   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4920    0.8204    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -1.3513    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2491    0.0744    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    0.8899   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537    0.1027   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    1.8079    0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552    0.8077    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    1.0673   -1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -0.4183   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161   -0.5568   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    0.8186    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    0.3108   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    1.8446   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401   -1.3346    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -1.9822    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -1.7453    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    1.1707   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981    1.8008    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 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
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6991982

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
11
19
15
2
10
14
17
18
6
8
9
12
4
13
3
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 -0.04
11 0.91
2 -0.9
3 -0.9
4 -1.01
5 0.56
6 0.5
7 0.5
8 0.5
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 10 anion
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 11 anion

> <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>
5

> <PUBCHEM_CONFORMER_ID>
006AB06E00000001

> <PUBCHEM_MMFF94_ENERGY>
27.6854

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.798

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17917712404880307352
12897270 3 17346882260239013504
12932764 1 18342173358350727825
14325111 11 18261109655979680737
14344429 50 14706932847858944022
15310529 11 18342451526081210444
15775835 57 18411136930878528975
18186145 218 18409451353720132100
20201158 50 16917071053043806615
20279233 1 15697991925277595879
20281407 28 15195564602360693845
21028194 46 13695587754078010017
230 275 16660359286057134964
23235685 24 17894347791263840360
23402539 116 18334564755266944764
29004967 10 16271923817895632442
3248919 1 17530969085372434401
5084963 1 17603586270599157280
57812782 119 14418131829066580333

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
5.51
1.16
1.06
1.67
0.25
-0.36
-0.57
-0.34
-0.31
0.13
-0.28
0.06
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
384.297

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
