43356707
  -OEChem-05032418423D

 36 37  0     0  0  0  0  0  0999 V2000
    2.4761   -1.7927   -0.3035 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3466    1.7364   -0.7372 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -0.1209    0.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    2.2954   -0.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -2.7457   -0.1837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    2.9746    0.9585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2564   -0.4413    0.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    0.3789   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.7442    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184   -0.3409   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785   -0.9714   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    1.3384    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.7437   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197   -1.3877    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -1.5986   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.1924    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    2.0787    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -2.2675    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399   -1.4912    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098    1.0766    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9021    2.4710   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    0.4375    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186    1.6689    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959    0.9031   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    2.2189   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318   -1.5680    0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -2.8237   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975   -1.4391   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -3.3353   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -1.8381    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2852    0.9148    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    1.8373    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    3.2075    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2162    2.9655   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    1.7033   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423    3.2193   -0.8829 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 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43356707

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
52
62
55
15
66
47
30
35
39
53
59
5
21
61
37
11
45
32
68
9
10
12
63
28
57
31
60
48
23
18
6
8
46
51
58
20
64
25
29
26
67
54
4
22
27
50
42
44
7
17
33
65
34
19
13
16
24
56
41
43
3
36
14
40
2
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.1
11 -0.14
12 0.18
13 0.18
14 0.05
15 0.71
16 -0.04
17 0.81
18 -0.15
19 -0.15
2 -0.46
20 0.41
21 0.23
22 0.37
29 0.15
3 -0.28
30 0.15
33 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.49
8 -0.18
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 4 6 17 anion
5 1 8 9 10 11 rings
5 3 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0295922300000001

> <PUBCHEM_MMFF94_ENERGY>
38.0747

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
11595378 159 16153700965182338949
116883 192 18200043824409152398
12403259 226 18267304420834612763
12403259 415 18411420639475649465
12596602 18 14707508979019900805
12769317 202 18266169548667118715
13134695 92 17275100626724657848
13402501 40 18262515884539989669
14178342 30 17764294438401559882
14251757 17 18338513041392934641
14466204 15 18336821992366724250
14790565 3 17834118916013770924
15003188 100 18337379488339615661
15081414 286 18342751723385061624
15196674 1 18411985775446228482
15442244 35 18342181093782026370
15927050 60 13798341981987179775
1601671 61 18340209682724553056
17492 89 18197500838070966054
18186145 218 18272943734084332099
19078846 21 18188194477542952210
20645477 56 18334861585294927483
21033648 29 18410284848085317401
21065198 57 18339365274251876763
21279426 13 18338802217356530118
21315764 268 18410290354554981453
21421861 104 18040984113170287186
21478907 32 17980207379474058206
21709351 56 18272649047788375183
221357 26 18411696608546834311
22289505 5 18341897377074876412
23227448 37 18411134741226021007
23402539 116 18273493451095938390
23559900 14 18202002127495600066
3004659 81 18261682489550110318
335352 9 18411985719532578102
350125 39 18339648940315652891
3524813 1 18189048716637353389
4214541 1 18411985771383454267
508706 21 18187636999604972613
5104073 3 18411422838425442546
59755656 215 18194125114483436870
6328613 192 18336275599966097932
633830 44 17749111118671396882
9709674 26 18196097857060074506

> <PUBCHEM_SHAPE_MULTIPOLES>
411.41
11.99
3.25
0.87
2.53
0.78
0.13
2.79
1.33
0.46
0.14
0.59
0.4
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
844.82

> <PUBCHEM_SHAPE_VOLUME>
241

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$