61232
  -OEChem-05082418583D

 20 19  0     0  0  0  0  0  0999 V2000
   -1.1067    2.3429    0.3725 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1659   -0.8783   -2.1781 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7076   -1.8146    1.5970 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1618    0.8687    2.1881 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7278   -2.2737   -0.7989 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0572    1.4892   -1.8897 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.9905    1.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1465    1.0153   -1.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -1.6523    0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -0.9903    1.6476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -1.0644   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315    1.9774   -0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774    1.2093    0.7927 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4318    0.0451   -1.3961 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3742   -1.2690    0.7054 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4186   -0.0478    1.3936 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3673   -1.2116   -0.7955 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3623    1.2665   -0.7089 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7935   -0.0034    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819    0.0007   -0.0218 C   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 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  8   1  -1   2  -1   3  -1   4  -1   5  -1   6  -1  13   1  14   1
M  CHG  4  15   1  16   1  17   1  18   1
M  END
> <PUBCHEM_COMPOUND_CID>
61232

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 -0.52
11 -0.52
12 -0.52
13 0.8
14 0.8
15 0.8
16 0.8
17 0.8
18 0.8
19 0.72
2 -0.52
20 0.72
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 1 anion
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 acceptor
1 9 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>
0000EF3000000001

> <PUBCHEM_MMFF94_ENERGY>
76.6088

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.915

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17910716229445933249
12423570 1 17906212539698063754
144361 1 17910663276883837925
14817 1 12996634371473637981
15557651 10 16986060000270125176
16945 1 18053398612168440324
19010151 120 16955068177776927545
20082192 1 18186805785403230069
20511035 2 17631737062604993513
22344851 12 12472350393557705328
23419403 2 15587585749332812905
528886 8 18122367708457006310
54276843 12 16963263984758222595

> <PUBCHEM_SHAPE_MULTIPOLES>
311.27
2.9
2.17
2.11
0.03
0.07
0.01
-0.06
0.01
-0.01
-0.01
-0.02
0.04
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.843

> <PUBCHEM_SHAPE_VOLUME>
172

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$