440653
  -OEChem-03112023053D

 22 22  0     1  0  0  0  0  0999 V2000
   -0.7642    0.9921    0.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.6462    1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    0.6098   -0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154    2.5968    0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -1.8775   -0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    0.7327   -0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -0.2118   -0.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3426   -1.3956    0.0156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5619    0.3055    0.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5589    1.3612   -0.1790 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1156   -1.0619   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -0.4051   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1194   -0.0594   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -2.2967   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    0.2698    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    1.5237   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132   -0.4877    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -1.2954   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0088   -2.4583    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697   -0.0306    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    2.4131    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    0.5858   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440653

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
7
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.56
11 0.45
12 0.28
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.68
7 0.28
8 0.34
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
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 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0006B94D00000001

> <PUBCHEM_MMFF94_ENERGY>
15.8762

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.888

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12621394679402515410
13380535 76 18264763444661231960
16945 1 18342735251736776701
18185500 45 17181372495673799018
20201158 50 18410855473023769207
20511035 2 18047470316302468116
20588541 1 18408326609349266220
21040471 1 17977661231890728989
23235685 24 18337103557453293236
23402655 69 18268975532907381605
23552423 10 18191590743969399799
241688 4 18052542075530825664
2748010 2 18268145349175984724
528886 8 18343576360809887215
63268167 104 18412547583059596969

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.53
2.1
0.81
1.91
0.47
-0.15
0.52
0.65
-0.84
-0.22
0.05
-0.25
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.513

> <PUBCHEM_SHAPE_VOLUME>
122

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$