42066915
  -OEChem-04252411263D

 44 46  0     1  0  0  0  0  0999 V2000
   -1.9937   -0.2732    2.3563 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -1.2115   -1.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313   -0.4903   -2.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2365    1.6363   -1.3937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -2.0717   -1.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795   -0.6422    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.3318   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -1.3094    0.0604 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826   -1.4602    0.8277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -1.7764    1.3081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8403    0.8363    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -0.1189    0.1480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8729   -2.1239    0.4883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6246   -1.5112   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413    1.7242    1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    1.7114    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9473    0.4657   -1.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055   -1.4909   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -0.7202    0.5667 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6239    0.7421    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   -1.3419    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    1.1638   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    1.6616    0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    2.5050   -1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876    3.0027    0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907    3.4244   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -2.6206    1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044   -0.4623    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253   -3.2051    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    2.3572    2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011    1.1313    2.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3679    2.3920    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    2.2792    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    2.4523   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    1.1273   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.9476    1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -0.7858    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -0.1309   -3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.4653   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    1.3473    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    2.8328   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    3.7184    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -1.0344    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    4.4684   -0.8954 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 38  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  2  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  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42066915

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
25
19
40
5
39
8
38
11
14
18
15
6
29
32
12
27
3
20
9
26
28
31
34
35
10
21
13
16
23
22
37
17
36
4
7
2
30
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.45
10 0.44
11 0.23
12 0.36
13 0.28
14 0.58
17 0.66
18 0.57
19 0.27
2 -0.57
20 -0.14
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.65
36 0.37
38 0.5
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.5
44 0.15
5 -0.57
6 -0.65
7 -0.57
8 -0.59
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 19 anion
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
3 6 7 21 anion
4 8 10 13 14 rings
6 20 22 23 24 25 26 rings
7 1 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0281E3E300000001

> <PUBCHEM_MMFF94_ENERGY>
74.7404

> <PUBCHEM_FEATURE_SELFOVERLAP>
75.39

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17313095307326007639
10498660 4 18050852413800780481
10764073 3 10084877412943993495
11725454 13 16879047682509552399
12156800 1 16400894083945427652
12166972 35 18202273706403579778
12507557 5 18408881858468809850
12553582 1 18340782450546309064
12596599 1 16200161992628255001
12633257 1 18335710407464475264
128993 33 18124329443164456752
13224815 77 18200037376998674376
13583140 156 17894634734108927203
14466204 15 18115293489483380178
14468879 13 17823972532138064985
14705955 166 16806745971142358881
15238133 3 18117578248696447548
15295992 7 17603581902823191235
1601671 61 18411144636972933086
17349148 13 17988640770433110306
17980427 23 18131346389276562616
18219364 16 18187653461934848291
18981168 100 17968945308685642688
192875 21 18272644640945876081
21033648 29 17385436614229643093
21475661 188 17823121342713570101
21860390 5 18341614789580453886
21864079 5 18198360608981686264
22749437 52 18338510953775045649
23227448 37 18407762551595125219
23559900 14 18411410730780401938
238 59 18270397316472516176
474 4 18339927013498897531
57724786 102 18114195132716795804
5895379 119 17917161519891148792
9971528 1 18343017753886255122
9981440 41 17690831681314546112

> <PUBCHEM_SHAPE_MULTIPOLES>
493.74
8.83
3.34
1.81
1.3
1.48
-0.09
1.22
-1.12
2.7
-0.21
-1.92
0.2
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1043.801

> <PUBCHEM_SHAPE_VOLUME>
277.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$