3862
  -OEChem-04242422303D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.5052   -1.0118   -1.5758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -2.0168    0.7919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9655   -1.6842    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371   -0.0275   -0.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.7419    0.4957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277    0.9375    0.3721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    1.0386    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3802    0.6791   -0.1310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6168   -0.4700    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    1.6892   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342   -0.7888   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723   -0.8014    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    1.5103   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    0.2039   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    0.4923    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315    2.1026    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    1.2793   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -1.1594    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    2.6211   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    1.9228    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    0.4205    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    2.2710   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798   -1.9599   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -2.0212    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  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 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3862

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
10
5
17
15
11
4
9
7
6
12
13
8
3
16
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.05
11 0.66
12 0.09
13 -0.14
14 0.54
18 0.15
19 0.15
2 -0.53
20 0.36
21 0.36
22 0.15
23 0.5
24 0.45
3 -0.57
4 -0.57
5 -0.57
6 -0.99
7 0.37
8 0.33
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 cation
1 6 donor
3 1 3 11 anion
6 5 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000F1600000001

> <PUBCHEM_MMFF94_ENERGY>
23.6061

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 17822022994525844188
12932764 1 18410290298282816697
14128692 85 18343301504514955760
14993402 34 18270963444939080989
15279307 12 18411704266109902907
15375462 189 18410579478430531825
15775835 57 18334019380045242701
16945 1 18261105288019202024
18186145 218 18187080689301686564
18619055 16 18264762182035922393
19422 9 18340777047445230533
19786989 88 16298968540038057942
20279233 1 16128371566919996460
20645476 183 18411702084493259615
232386 152 17988634203485681990
23402539 116 18409449181379199540
23402655 69 18187647968366078773
23552423 10 18337669836117203641
23559900 14 17561082489197838552
23598291 2 18265049146007230675
2748010 2 16105312974504172760
465052 167 17842847895882208831
528886 8 18260829297678753344
63268167 104 18261392213261880176
7832392 63 18410292497469777809
9939556 21 18409730655744188105

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
5.58
1.78
1
0.71
0.24
-0.13
0.65
-0.6
-0.15
0.08
0.12
0.14
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.782

> <PUBCHEM_SHAPE_VOLUME>
145.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$