6298851
  -OEChem-05191302273D

 47 48  0     0  0  0  0  0  0999 V2000
   -2.0889   -2.9501    1.4206 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779   -2.6179    0.3432 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -0.5128   -1.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    1.7402    1.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.6101   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -1.3492   -0.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706    0.7013   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    1.6530   -0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807    2.9879   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -0.6181   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319    3.9893    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2103   -1.2220   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9140    5.3417    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -2.2367    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7682   -2.0891    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4995   -2.1721    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -1.4375    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -0.1862    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702   -2.0148   -0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    0.5082    0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874   -0.0588   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -1.3203   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    2.8630    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1220    0.3909   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917    0.5195   -0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217    1.1834   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    1.2125    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    1.8314   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.4092   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1065   -1.2268   -2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347    3.4329   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    2.8095    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064    3.5703    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    4.1395   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113    5.8081   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    5.2373    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215    6.0143    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -2.8280    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.2597    1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -2.9968   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -1.7676   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    2.9155   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    2.8070    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    3.7700    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086   -0.6622   -0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148    0.6956    0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8577    0.9977   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6298851

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
34
73
10
37
47
45
70
21
40
46
74
9
26
59
24
39
69
30
68
6
55
33
54
78
49
61
28
52
77
66
15
11
51
7
31
1
36
62
19
48
71
43
44
38
29
4
65
8
22
60
56
64
72
41
23
18
63
50
53
76
27
12
67
2
14
57
32
58
75
5
25
17
20
35
42
16
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.24
10 0.3
12 0.62
14 0.58
15 0.12
16 -0.18
17 0.03
18 -0.15
19 -0.15
2 -0.38
20 0.08
21 0.08
22 -0.15
23 0.28
24 0.28
3 -0.57
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
5 -0.36
6 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 7 8 9 11 hydrophobe
5 1 6 12 14 15 rings
6 17 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
00601CE300000003

> <PUBCHEM_MMFF94_ENERGY>
65.9514

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18263637369763601947
10498660 4 18261662740588479895
10670039 82 18333447668791125796
10937287 8 17977100163623808049
1100329 8 17833265320563051466
12236239 1 15213850653510615762
12788726 201 18334571361111243147
14123250 116 18338507526828811273
14251764 75 17766004896016385281
14363568 33 17254295925117321625
14931854 50 18340197484347858029
151778 21 17544194879110779617
19930381 70 17618497023099314425
20465049 17 17549273527619160341
20510252 161 18187640336784356035
21033650 10 18190489137083658790
21864079 5 18194672679810710345
221357 26 18342176708398948958
22182937 141 18338798914558288785
23557571 272 18188493595834526919
23558518 356 18335707095986544097
23845131 108 17829053113878101505
283562 15 18259703411322068003
46194498 28 18130235977027187774
469060 322 17168154463886162075
5048184 11 18122060905868844481
5281201 14 18271813453411243406
5895379 119 18197199383232390152
7808743 9 18337111150876565633

> <PUBCHEM_SHAPE_MULTIPOLES>
479.02
10.39
5.4
1.27
8.56
8.11
-0.05
1.7
-2.27
-7.79
2.24
-0.22
-0.3
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.008

> <PUBCHEM_SHAPE_VOLUME>
284

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$