53434225
  -OEChem-04192401563D

 20 20  0     1  0  0  0  0  0999 V2000
   -1.0627    2.0033    0.0239 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -0.6625    1.2952 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9256   -0.7568   -0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -0.5416   -0.1752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    0.2916   -0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8636    0.3025   -0.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6929    1.6260    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -0.2007    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.6165   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646   -0.4454    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016    0.2879   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    0.4533   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    2.4127   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141    1.5822    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -1.3674   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471    0.4551    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -0.1746    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994   -2.3408    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -1.9096    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -1.6931   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CHG  1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53434225

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.46
10 0.91
15 0.36
2 -0.9
3 -0.9
4 -0.9
5 0.5
6 0.16
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 9 hydrophobe
3 2 3 10 anion
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
032F577100000001

> <PUBCHEM_MMFF94_ENERGY>
11.2284

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18343574140385485897
12897270 3 16008754627434751687
12932764 1 17967530177444619781
14128692 85 18334022712897692421
161256 15 18339922735268742236
16945 1 18265609879778814589
20645477 70 18122338253999175439
20653091 64 18337111284015205761
20715346 28 17917982850396741600
20871998 184 18202282459541407743
20871998 22 18342179985332219839
21040471 1 17691403014616925380
23552423 10 18114465664280061053
2748010 2 18339631330543869221
29004967 10 18273493459669639248
5084963 1 17989491805212006219
528862 383 18122337149532774829

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
4.29
1.8
0.84
0.63
0.79
-0.11
-2.56
-0.05
0.67
-0.06
-0.35
-0.1
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.576

> <PUBCHEM_SHAPE_VOLUME>
120.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$