6087
  -OEChem-04242406213D

 46 48  0     1  0  0  0  0  0999 V2000
   -1.5677    1.5735    0.4355 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -2.6673   -0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450   -0.0358   -1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -1.4572    0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -0.6125    2.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372    2.3150    0.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -2.2189   -0.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -0.7957    0.3767 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5486   -0.6410    0.2271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -0.0500    1.2652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2962    1.4370   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434   -0.0656   -0.5677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6479   -1.0958    0.9491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7102   -1.7566    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    1.9574    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014    2.2915   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.6100   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -0.4413    0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.0450   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397    1.4060   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -0.8764   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    1.8633   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7066   -0.4190   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    0.9508   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    2.7535    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -2.8501    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -0.0232    2.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -0.3030   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -1.7382    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2487    1.3469    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327    2.9902    1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987    1.9609    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    3.3489   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    1.9675   -2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4050    2.2332   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -0.4531   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5620   -0.3793   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    2.9289   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -1.1238   -1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    1.3069   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    3.3720    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.3609    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8120    1.9084    2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8657   -3.8938    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9647   -2.3703    1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -2.8263    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6087

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.45
10 0.44
11 0.23
12 0.36
13 0.28
14 0.58
17 0.66
18 0.54
19 0.09
2 -0.57
20 0.08
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 0.28
26 0.28
3 -0.65
36 0.37
37 0.5
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.57
6 -0.36
7 -0.36
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
3 11 15 16 hydrophobe
3 3 4 17 anion
6 19 20 21 22 23 24 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000017C700000003

> <PUBCHEM_MMFF94_ENERGY>
100.1856

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.88

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17821726152098392749
10670039 82 17894915118137544876
10764073 3 17832098859887341136
12363563 72 15051737473552019298
12596602 18 15140968386769875205
12670546 177 18342739637046196183
12730499 353 18264218065730612554
12788726 201 17701554912892854752
13224815 77 17967250918338886953
13533116 47 18411417319529460575
13944108 23 16890877112864381213
14341114 328 7853565820792909654
15183329 4 18261959548756861902
15210252 30 17749395918364713252
15575132 122 18040995108244548781
17349148 13 17203613653130156998
1813 80 14189570862564865241
18186145 218 18338791230751273457
18608769 82 18044105767750974851
20775438 99 17413273074663963823
21864079 5 17385440986105605460
221357 26 18413390942706224069
22393880 68 18115015304266988717
23557571 272 17824551995945425027
23559900 14 18270397320836009944
3004659 81 18337114450150096254
4028521 119 18260268568196998189
46194498 28 18340498871167167876
474 4 17313393382588473356
5281201 14 18341894077965005973
7399639 24 17908985753010699770

> <PUBCHEM_SHAPE_MULTIPOLES>
493.74
11.89
2.96
1.5
3.51
0.04
-0.14
0.08
4.57
-1.25
-0.32
-0.68
0.51
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.281

> <PUBCHEM_SHAPE_VOLUME>
281.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$