46819457
  -OEChem-04162417093D

 54 55  0     0  0  0  0  0  0999 V2000
   -3.1367    1.2966    0.4273 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4091    3.4434    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3849   -0.5435   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -2.4173   -1.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -2.9455    1.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    0.3596   -1.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    1.5631   -0.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.3169   -0.3000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    3.4789    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905    2.8391    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    3.5914   -1.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    2.6012    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    4.8906    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    0.7044   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516   -0.5613   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -1.0513   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -0.1416    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -2.3850   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772   -1.2742   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4064   -0.2634    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -2.4835    0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -1.1461   -2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918   -0.6336   -1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -2.0942    1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4618   -0.8551    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540   -1.0207    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505   -1.2256    2.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -2.4097    2.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    4.1227   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    2.6129   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5065    4.1397   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    2.4321    1.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    1.6205    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    3.0781    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    5.5374    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    4.8606    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981    5.3655    0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.1717   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -2.4782   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934   -2.5665   -0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -3.1803   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -1.1174    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879    0.6253    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0250   -0.4180   -0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621   -3.1160   -0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -3.0942    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -2.2359   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -0.8163   -3.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -0.6929    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    0.0769   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2334   -1.6233    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.1892    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -0.5888    3.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -2.9755    2.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  2  0  0  0  0
  5 24  1  0  0  0  0
  5 28  1  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 38  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 26  2  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46819457

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.57
14 0.1
15 -0.09
16 -0.18
17 -0.14
18 0.18
19 0.81
2 -0.57
20 0.18
21 0.48
22 0.34
23 0.57
24 -0.04
25 0.3
26 -0.15
27 -0.15
28 -0.01
3 -0.43
38 0.37
4 -0.57
5 -0.28
52 0.15
53 0.15
54 0.15
6 -0.57
7 -0.49
8 -0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
4 9 11 12 13 hydrophobe
5 1 14 15 16 17 rings
5 5 24 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
02CA688100000004

> <PUBCHEM_MMFF94_ENERGY>
61.3941

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 18189336762381186026
11578080 2 17606368095664055365
12156800 1 11789309379379862955
12422481 6 17771874304159697288
12592029 89 17552084317368196421
12788726 201 18265072249005496700
13009979 54 17682380473770983722
13140716 1 18272376420908089079
133893 2 17906413909630133741
13583140 156 18114453497328515799
13965767 371 16605206365653695900
14787075 74 18259706717982122974
20567600 347 17689143934954544717
20600515 1 18129649791195134569
20691752 17 17969495090691380061
20764821 26 17901401296201275992
23419403 2 17543958857651032787
23559900 14 17989487450911929015
238 59 17838068352583574684
35225 105 16816647064068515256
392239 28 18262783108877996466
6287921 2 17769345525725501162
9981440 41 17333644376411440744

> <PUBCHEM_SHAPE_MULTIPOLES>
540.77
6.48
5.11
2.27
4.9
6.52
-0.62
-2.36
1
-2.57
-1.38
-0.98
-1.65
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1114.637

> <PUBCHEM_SHAPE_VOLUME>
315.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$