5703355
  -OEChem-04262418083D

 28 29  0     0  0  0  0  0  0999 V2000
    3.2286   -1.3965   -0.5228 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374   -0.5799   -0.2781 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -1.8420    0.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    2.3058   -0.0234 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1094    2.2080   -0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.9502    0.0561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981    1.6416   -0.1165 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9490    0.2410   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921   -0.5495    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -0.6934   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -0.1219    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -0.3999    0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6326   -0.8180   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.7534    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4317   -0.4372   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -0.2855   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    0.8198    0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    1.1044   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.8312    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548   -1.7776   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8473    1.5257    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8357    0.1893    0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6014    0.0668   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0108   -1.3671   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    1.6451    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551    1.6700   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550    1.0376   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752    1.6277    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5703355

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
24
14
23
1
17
26
18
20
2
12
21
22
10
25
13
3
15
9
16
11
5
7
6
19
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.11
11 -0.11
12 -0.01
13 -0.11
14 -0.15
15 0.18
16 0.1
17 -0.15
18 0.23
19 0.15
2 -0.29
20 0.15
21 0.15
25 0.15
3 -0.02
4 -0.52
5 -0.52
6 -0.41
7 0.96
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 18 hydrophobe
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
5 1 12 14 16 17 rings
5 3 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005706BB00000004

> <PUBCHEM_MMFF94_ENERGY>
38.8405

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18121220055280028091
10595046 47 18334295396725252838
10680689 15 18408890650071672947
10912923 1 17749103392557604850
10968037 39 18408886261000166167
11315181 36 17821732758037213830
12107183 9 17685768026488736746
12236239 1 17385720292271277882
12390115 104 18199479766465425897
12403259 415 18059849589086935432
13073987 5 18261110738617602562
13081056 2 18343861143212037872
13533116 47 17968365763090016379
13668630 136 16415482670584344446
14251718 22 18410858780818428582
14573314 32 18412548682914109838
15042514 8 18265336299564469459
15196674 1 18411418367174166672
15961568 22 18115305717456446700
17834072 33 18408887356580531116
17844677 252 18411426120270832296
19433438 28 18341891917939367250
19489759 90 18334011692238438074
200 152 17132114628315983162
20281389 69 18040713650109999100
20645477 56 18409730625811149489
20645477 70 17417537917286566534
21267235 1 18409172142734570307
21709351 56 18342171189866899996
221357 26 18273212001973310560
2297311 6 18412269453783204039
23402539 116 18411692214885318735
23402655 69 18202000997929594452
23536379 177 18333449833887165994
23557571 272 18343025479740948013
23559900 14 18340199799366475832
300161 21 17458337555255876490
3004659 81 18335987468333559502
34797466 226 18060149768968018996
3545911 37 18413389830198580250
4073 2 18040722506654577098
4214541 1 18411418388801945000
441001 317 18409167697095220280
5104073 3 18338797818919635986
542803 24 17821450158032344150
59755656 215 18411700967649152142
59755656 520 17095522902760737475
6327066 14 17898844657090204797
77779 3 18411138026374907194
9709674 26 18341618087788808591

> <PUBCHEM_SHAPE_MULTIPOLES>
350.56
14.65
1.88
0.7
11.26
0.61
0.01
1.41
-2.17
-1.67
-0.12
0.31
0.01
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.285

> <PUBCHEM_SHAPE_VOLUME>
205.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$