92023653
  -OEChem-09272321143D

 29 29  0     1  0  0  0  0  0999 V2000
    2.4821    0.1807   -0.3294 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -1.3428   -0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -0.5136   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    1.8651    0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    2.2557    0.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   -0.3259   -1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868    1.6145   -0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.3706    0.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -0.5362    0.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4577    0.8298    0.9892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4906    1.0716   -0.1133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8601   -1.6284    0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4593   -0.1140   -0.2035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2742   -3.0140    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.0280   -1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -0.7436    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    0.8914    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    1.2342   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485   -1.6627    1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -0.1803    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -3.0642   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737   -3.7618    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249   -3.2933    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573    0.0652   -2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272    0.9283   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748   -0.8416   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.7313    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866    2.1223    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -0.0007   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92023653

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.67
10 0.28
11 0.28
12 0.28
13 0.28
2 -0.56
27 0.4
28 0.4
29 0.5
3 -0.46
4 -0.68
5 -0.68
6 -0.68
7 -0.65
8 -0.65
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 6 7 8 anion
6 2 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
057C2B6500000001

> <PUBCHEM_MMFF94_ENERGY>
39.2883

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.873

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18342731927753868933
11206711 2 18340478989737180501
12138202 97 18118395378745520614
12202030 40 15050577471662764845
12491281 212 17895202086065865380
12716758 59 18411702101446190954
13024252 1 13335024974895997467
15207287 21 18059561533982989038
15490181 8 18189622648247079131
15775835 57 17603585227096074062
16945 1 18410577292355513867
18186145 218 18408604764232004045
18534176 82 18264779920250920030
20201158 50 18201999962489119838
20645476 183 17749392606475019566
20653085 51 16732701670475257374
21524375 3 17967807207067102851
21947302 44 18198609120132074248
22802520 49 18126564754651095985
23211744 25 18341604902391651585
23402539 116 18341032086618620614
23552423 10 17977656520754788435
23557571 272 18049166862833693300
23559900 14 18340761637851710992
2748010 2 17979630461727288627
353137 74 18410285891988982929
576247 118 16451533685174062938
74978 22 18261119603545879446

> <PUBCHEM_SHAPE_MULTIPOLES>
271.46
4.62
2.36
1.18
1.36
1
0.29
-0.93
2.12
-0.67
-0.59
0.21
-0.04
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.562

> <PUBCHEM_SHAPE_VOLUME>
163.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$