445621
  -OEChem-10201904533D

 25 25  0     1  0  0  0  0  0999 V2000
    0.7940    1.0992   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -1.8403   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -2.3562    0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    1.9316    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.7008   -0.0617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    0.9538   -0.1332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2189   -0.8240    0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2239   -1.2358   -0.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5546    0.4981   -0.5117 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1995   -0.0823    0.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5048    1.5679   -0.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6151   -0.4127   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -0.7587    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -1.5586   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    0.3235   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.1449    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    2.4686   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6482   -0.6047   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -1.2827    0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    1.8457   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    1.1368    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -1.9162   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -3.0572    0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186    2.8394    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    1.4656   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445621

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.36
21 0.36
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.99
7 0.28
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006CCB500000001

> <PUBCHEM_MMFF94_ENERGY>
22.5011

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.951

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10953753148608169813
13024252 1 13262395578982332452
14128692 85 18263930014889699492
15775835 57 18114184107915080652
16945 1 18335690594796188949
18185500 45 18336824199932350295
193761 8 17544191580211392756
21040471 1 18265610974847437773
22802520 49 18057344811293902038
23235685 24 18337667525245476405
23552423 10 18260549996182451590
23559900 14 18342737413081194708
241688 4 16392672940936027139
2748010 2 18265608973519460333
369184 2 15791732996817198524
5084963 1 18198626720749680699
528862 383 18043527201243425035
528886 8 18335696143804128025
6333449 129 18341609352004007420
66348 1 18121502340881301463

> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
3.6
2.12
0.77
1.67
0.57
-0.1
-0.55
0.42
-0.54
-0.38
-0.06
-0.14
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.443

> <PUBCHEM_SHAPE_VOLUME>
123.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$