17596
  -OEChem-04252423403D

 28 28  0     0  0  0  0  0  0999 V2000
    2.5967    1.6713   -1.9704 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8087    1.2877    1.9684 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8774   -2.8060    1.4223 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4594   -3.0447   -1.4211 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6336    2.6090   -2.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    2.4946    2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -0.9055    1.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -1.3077   -1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026    1.0364   -0.8812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    0.9126    0.8814 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311   -0.8983    0.6400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -1.0500   -0.6391 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    1.8321   -1.8215 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6354    1.6182    1.8204 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0356   -1.5886    1.3925 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7887   -1.8620   -1.3918 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1259    1.7662   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    0.1252   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524   -0.1246    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -1.7657    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    2.4665    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    2.3727   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429    0.7473    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461   -0.4206   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    0.3930   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628   -0.7487    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -2.3706   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158   -2.4394    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  8   1  -1   2  -1   3  -1   4  -1  13   1  14   1  15   1  16   1
M  END
> <PUBCHEM_COMPOUND_CID>
17596

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 -0.53
11 -0.53
12 -0.53
13 1.03
14 1.03
15 1.03
16 1.03
17 0.54
18 0.54
19 0.54
2 -0.52
20 0.54
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
000044BC00000001

> <PUBCHEM_MMFF94_ENERGY>
92.2032

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.902

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 9434060716999699966
12716301 132 10651538225802009982
14817 1 14798021810746084112
15881359 60 9677941535915166092
16945 1 11633371370356610832
19765921 60 10302369479354500467
20511035 2 11782663437133541331
21524375 3 11397151227552073083
2306618 200 10825558777476318273
23419403 2 16830861683457359105
23526113 38 8774115391165829769
2748010 2 14812487488448784045
298252 57 10955132937038080810
68419 9 13602923405175238209
76951 1 11188444390829920865
81228 2 13949538261627452739

> <PUBCHEM_SHAPE_MULTIPOLES>
324.79
3.38
3.37
2.55
0.13
0.6
0
0.53
-0.56
-0.04
0.56
-0.09
-1.07
-3.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.904

> <PUBCHEM_SHAPE_VOLUME>
185.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$