8758
  -OEChem-03112019453D

 22 21  0     0  0  0  0  0  0999 V2000
   -3.0870    1.1308   -0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    2.1111   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825   -3.2122   -0.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5632    0.6831    1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    1.8085    1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -2.5598    1.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    0.0065    0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -0.4187   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824    1.3701   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -0.9131   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    0.5165    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    1.7654    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -2.2881    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -1.4182   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.4234   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    2.1120   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    1.4526   -1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -0.6711   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -0.9395   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    1.7236   -0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    2.3825   -0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   -4.1061   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8758

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
15
22
19
13
16
8
9
18
17
12
2
5
21
23
4
10
11
20
14
3
24
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.33
11 0.66
12 0.66
13 0.66
2 -0.65
20 0.5
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.57
7 -0.81
8 0.33
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
3 1 4 11 anion
3 2 5 12 anion
3 3 6 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0000223600000001

> <PUBCHEM_MMFF94_ENERGY>
26.3227

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.924

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409725166517410812
100427 49 17978510832208739527
14817 1 11044601873037282955
16945 1 18267596714359000037
19021347 4 18266458900154816946
20645477 70 18338509756370356631
20711985 344 17544476817922125172
21040471 1 18194962074464664612
21524375 3 18338796848183010716
21930827 45 17909842259715632788
23419403 2 17251241215922870626
2748010 2 18337400446967305191
305870 269 18411127052417143264
7364860 26 18270394988826731375
81228 2 17474106982453516002

> <PUBCHEM_SHAPE_MULTIPOLES>
227.34
3.35
3.31
1.09
2.31
2.59
0.25
-2.61
-0.04
-2.27
-0.08
0
0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.786

> <PUBCHEM_SHAPE_VOLUME>
136.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$