5280673
  -OEChem-04252406013D

 20 19  0     0  0  0  0  0  0999 V2000
   -1.1694   -1.6090   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143    0.9465    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -1.6384    1.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356    0.9651   -1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611    0.8942    0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -1.7888    0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -0.1415   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   -0.5091    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    1.2487   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -1.2049    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.5367   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    1.6555   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6626    0.6452   -0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    2.0264   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -2.5718    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9119   -1.9513    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    2.7042   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -0.1467   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -2.3225   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    1.6322    1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280673

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
5
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 0.71
11 0.71
12 -0.14
13 0.5
14 0.15
15 0.4
16 0.4
17 0.15
18 0.06
19 0.5
2 -0.65
20 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.9
7 0.01
8 0.11
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
005093A100000001

> <PUBCHEM_MMFF94_ENERGY>
60.4032

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
12491281 212 18131358479456532905
12932764 1 17987805240643758274
13380535 21 18410023129989686530
13380535 76 18408884018837359466
13538477 17 17894914061358856896
13764800 53 18336554901066650217
14325111 11 18337391526642289861
15775835 57 18341896264172132753
16945 1 18408039632477517661
18186145 218 17774720866301704217
20525323 117 18266447883769502458
20653085 51 16056889004816026521
20871998 184 18270407208161877303
21028194 46 18268709420137034061
21040471 1 18338232670127580988
21501502 16 18411693283809987662
23552423 10 18260545602357080582
2748010 2 18409456868648291007
449060 62 18338242552989896817
5084963 1 18120374259157420209
6333449 129 18200584903824723389
7364860 26 18200027327297700790

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
4.67
1.87
0.91
0.3
0.49
-0.02
-1.76
0.33
0.26
-0.04
-0.23
0.09
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.46

> <PUBCHEM_SHAPE_VOLUME>
133.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$