59949253
  -OEChem-05052403043D

 23 23  0     1  0  0  0  0  0999 V2000
   -1.3720    0.7132   -0.9547 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    1.4351    1.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    1.4836   -0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -0.8216    0.6979 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.6460    0.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8452   -0.9947   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -0.6825   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2285   -1.3957   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    0.8538    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -1.3724    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386    0.2804   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372    1.1468   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.9206    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.0737   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0604   -0.5031   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324   -1.1771   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -2.4773    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -1.1004    0.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -2.2906    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    2.1561    0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466    1.2158   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206    0.7417    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    2.4013    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59949253

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.08
11 0.2
12 0.18
19 0.15
2 -0.65
23 0.5
3 -0.57
4 -0.57
5 0.06
6 0.18
7 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 2 3 9 anion
5 1 4 7 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0392C0C500000002

> <PUBCHEM_MMFF94_ENERGY>
11.508

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18340484452893259586
10608611 8 18408884048838788069
10857977 72 17895197744223103159
12162725 195 18201720609426745881
124424 183 18338515227362366090
12696612 119 18187084004863451916
12897270 3 10159691413158690482
12932764 1 18059298784905439855
13922767 16 18270394992889635482
14252887 29 8934703557302348773
14325111 11 18408887343252589031
15219456 202 18408888446769137630
15775835 57 18060133284208296828
16945 1 17968926496729159127
18175812 5 18335143076934640359
18186145 218 18336259038461051453
18511873 20 18338232661453412914
19973954 147 18335139799563233556
20201158 50 18341613651029160175
20528008 55 18334010588727105743
20645464 45 18408608028765948999
21028194 46 18343862212569087175
21501502 16 18410290354175348895
3248919 1 18114732849694674087
369184 2 18334574659498419967
5084963 1 18335137579091534670

> <PUBCHEM_SHAPE_MULTIPOLES>
234.08
5.84
1.64
0.99
1.92
0.17
-0.05
1.01
-0.47
-0.64
-0.12
-0.16
0.19
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
457.979

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$