5890451
  -OEChem-09192600403D

 33 33  0     0  0  0  0  0  0999 V2000
    1.5846   -2.1840    0.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    0.8658    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685    1.9692   -0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -1.1572   -0.7370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4650   -0.2644   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    0.9876   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -0.4509    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    2.1854   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    1.9040    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -1.7966    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.5331    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.1222   -0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -1.2711   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -0.1382   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4059   -0.0940    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    1.0335   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -0.1979   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -1.1373   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360    1.2068   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111    0.7992   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    3.0716   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    2.4150   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    2.0091    1.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    2.6553    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -2.5655    0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -1.8555    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.3572    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -3.1106   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044   -2.1658   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -0.3586   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    0.6318   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.8581    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    1.5923    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5890451

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.14
11 -0.29
12 0.3
13 0.62
14 -0.14
15 -0.14
16 0.71
2 -0.65
27 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.5
4 -0.73
5 0.14
7 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 16 anion
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0059E19300000001

> <PUBCHEM_MMFF94_ENERGY>
10.7456

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272370849686971281
12633257 1 15502383326217879085
12788726 201 18195509605644599743
14123255 352 18409448115800204404
14123255 52 18409449180667237702
14123260 362 18342741822915413781
1420 369 8862938377243246356
14251710 61 9295286144804627132
14251758 9 18411417277207541610
14251764 30 12606822809567547469
14251764 38 17829033334736519597
14251764 75 18055928601684519217
14576447 43 10807935977326463268
15239191 94 9223225243473089207
15342168 16 17985563160689399441
1741750 31 18412548708045908626
17780758 139 12540684925507793500
17834072 32 18339647732950106457
193927 3 8646771122952728640
19784866 135 8286202756007987743
20300324 65 17775562048673478229
20767249 462 18411983546373876660
21713013 43 13110666230245847017
21864079 5 18127139571689073977
22646028 28 8934997070718760480
22749437 52 18410860962060837604
235170 7 15626511587909058932
27216 239 18261120677245479617
328317 168 18411413991093115629
351380 3 9223232961877901980
4028521 119 18202281411485017001
474 4 18259703406567456514
57483677 103 18412266159432453444
6328613 192 18262526996242876596
6786 2 12387629514229851707
8199 26 18411984645711424588
9981440 41 18410290311363170779

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
10.06
2.48
1.05
9.59
0.12
-0.1
-7.15
0.6
-0.57
-0.01
-0.63
-0.15
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.852

> <PUBCHEM_SHAPE_VOLUME>
178.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$