8808
  -OEChem-05052412023D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.8170   -0.0351   -0.1240 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2192   -0.1478   -1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    1.2727    0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769   -1.2426    0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -0.0550   -0.2383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722    0.1540    0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -0.0774   -0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -0.0021    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    1.2041   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -1.1562    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.1024    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897    1.2564    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -1.1039    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    1.1062    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -1.2757   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639    2.1182   -0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -2.1087    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -2.0076    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    1.8219   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    0.8250    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4998    1.6053    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5302   -1.0741   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -1.7522   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -1.9840    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    0.5614   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8808

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.67
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 0.37
15 0.37
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
26 0.5
3 -0.65
4 -0.65
5 -0.84
6 -0.18
7 -0.19
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
4 1 2 3 4 anion
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000226800000001

> <PUBCHEM_MMFF94_ENERGY>
44.6559

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17095246917084007081
11401426 45 18408600379371016624
11471102 20 18408040715188882924
12236239 1 18060423504149749033
13690532 89 18412267220616630898
14576447 43 18271232911203121447
14911166 2 18261118469716776182
14943859 89 14779550105825992696
14993402 34 18343580746071671334
17834072 33 17775283889343182032
18186145 218 18186236230001156145
19026448 5 17131843040606961712
200 152 18202566176390845865
20645477 70 18411705361748757894
21119208 17 18272651238057736687
221490 88 18120099630474845059
22485316 2 17275101721587701606
231179 274 17167855361730574780
23402539 116 18059855051884389356
23402655 69 18336822001194145813
23557571 272 17312823762793570999
23559900 14 18335707161386921706
4072396 5 17968923246124393944
42 15 8574713503039345864
4990 188 18412550890279457846
5104073 3 18411139125585673720

> <PUBCHEM_SHAPE_MULTIPOLES>
279.99
10.14
1.38
0.9
3.06
0.01
0.24
-0.31
2.22
-0.63
-0.08
0.59
-0.11
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.16

> <PUBCHEM_SHAPE_VOLUME>
166.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$