17407365
  -OEChem-04262409133D

 38 41  0     1  0  0  0  0  0999 V2000
    2.4065   -3.1792    0.7274 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    2.2569   -0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    1.1657    0.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8906    0.0377   -0.1598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -1.1145   -0.4233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069   -1.3029   -0.6377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2406    1.7351   -0.2103 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6382    0.3648   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -0.5895   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507    1.4277   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129   -0.0220   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    2.6582    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303   -1.3882    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -1.9433    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -2.3404    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -1.8264    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -2.9735    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -1.7345   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -0.0949   -1.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    1.1387   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    2.2934   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405    3.0804    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    2.3507    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9657    2.1771   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5268    0.7268   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736   -0.4590   -0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    2.2332    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    2.8452    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009    3.6230    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2021   -2.6743    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -3.4071    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -3.6860    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.0028   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -0.1818   -1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   -1.8330   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864    2.5385   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    4.0571    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693    2.5245    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17407365

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 0.57
11 -0.15
13 0.05
14 -0.15
15 -0.15
16 0.17
17 -0.11
18 0.46
19 0.55
2 -0.57
20 -0.04
21 -0.15
22 -0.15
23 -0.01
25 0.15
26 0.37
3 -0.28
30 0.15
31 0.15
32 0.15
35 0.4
36 0.15
37 0.15
38 0.15
4 -0.55
5 -0.57
6 -0.85
7 0.2
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
3 5 6 18 cation
5 1 5 16 17 18 rings
5 3 20 21 22 23 rings
5 4 7 8 9 10 rings
6 8 9 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
01099D8500000001

> <PUBCHEM_MMFF94_ENERGY>
46.4672

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.761

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412265051241376112
11370993 70 18339078310765676728
11595378 159 16226040050949533549
12769317 202 18341041969713122792
12788726 201 16813502796411895018
12925494 130 18337391531317546273
13402501 40 18270116954451809896
13878862 14 17825086144095625029
13965767 371 17968081041650259534
14251757 17 17917432085439879416
14251764 38 18265335186771820204
14466204 15 18336260146942467418
14468879 13 18188497998354678346
14739800 52 18340190956345207938
14790565 3 18126010356653398577
14848178 96 18409169917667347332
14931854 50 18271253733389526844
17093844 170 18411698812071564952
17980427 23 18124001612954432282
18681886 176 18197490732403321834
20715895 44 18411412882622658432
21033648 144 18334568010830887831
21049683 118 17603860079676411187
21344244 78 17684067103349336194
21475661 188 18411418449374754908
21864079 5 18411134749109359362
22122407 14 18124325896123234369
22393880 68 18412270536241842958
23227448 37 18341049709091183719
23559900 14 18270116790895009878
245318 6 17750811032510022844
3298306 158 18200305649393922112
34797466 226 17846223263007635999
3680242 22 18335136454116117280
474 4 17822021916520864086
5104073 3 18187368688602895179
5895379 119 17628924421956947544
67856867 119 18336255748004971411
7064713 232 18188208813975267108
7808743 9 17832146396400690948
79837 15 17970350532107885058
84936 182 18410295792041789090
9981440 41 18262233438346802082

> <PUBCHEM_SHAPE_MULTIPOLES>
450.5
11.66
4.22
0.92
1.77
0.11
-0.01
-9.37
-0.63
-1.96
1.19
-0.78
-0.11
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
985.513

> <PUBCHEM_SHAPE_VOLUME>
248.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$