6998028
  -OEChem-06042102473D

 20 19  0     1  0  0  0  0  0999 V2000
    1.3151    1.3727    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.3423    0.2530 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4659    0.6122   -0.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108    0.4626   -0.8420 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2053   -0.0455   -0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -0.4037   -0.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0677    0.4158    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -1.5219    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973    0.5716    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -0.1215   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.8105   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -0.0713   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338    0.8933   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    1.2250   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.1278    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -2.2035    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -2.1070   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -0.8548   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    0.5280    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    1.6284    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6998028

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.91
12 0.45
13 0.45
14 0.45
18 0.37
2 -0.9
3 -0.9
4 -0.85
5 -0.73
6 0.56
7 0.57
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006AC80C00000001

> <PUBCHEM_MMFF94_ENERGY>
9.4721

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410294726509870453
12932741 1 18340481261690315001
12932764 1 18341331175546394715
14325111 11 18259987071734881967
14390081 3 13190340183946528639
177051 138 14620789414330928229
20201158 50 18272088262419232495
20645477 70 18335700490469858935
20651381 32 18335980878655780663
23552423 10 18337391668259880241
3248919 1 17989210313118729927

> <PUBCHEM_SHAPE_MULTIPOLES>
178.23
5.81
1.26
0.82
1.88
0.28
0
0.85
-1.14
-0.38
0.26
-0.22
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
336.181

> <PUBCHEM_SHAPE_VOLUME>
110.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
