4216562
  -OEChem-05191321373D

 41 41  0     0  0  0  0  0  0999 V2000
    0.5992    3.2027    0.9863 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9902    1.6922   -0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -2.7774    0.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    1.8433    0.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    0.6543   -0.0897 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9077   -1.3046    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -0.1643    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    0.7882   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336   -0.7163   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -2.2628   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    1.8368    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    0.2467   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9846   -1.0778    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    1.1843   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    0.7839   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207   -1.4782    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -0.5474   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342    1.2144   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -3.1179    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -1.8722    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    0.4153    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -0.6028    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    1.2938   -0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    0.2629   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618   -1.5078   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303    0.0292    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.2496   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949   -1.7788   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245   -3.1133   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -2.6573   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    2.6884    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -0.1389   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -1.8057    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    2.2100   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.8574   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5198    0.4773   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9839    2.0708   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6095    0.8450    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686   -2.5991    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917   -4.1890    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -2.9674   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4216562

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.38
11 0.5
12 0.12
13 -0.15
14 -0.15
15 0.08
16 0.08
17 -0.15
18 0.28
19 0.28
2 -0.36
3 -0.36
31 0.37
32 0.37
33 0.15
34 0.15
35 0.15
4 -0.73
5 -0.55
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 6 9 10 hydrophobe
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
004056F200000001

> <PUBCHEM_MMFF94_ENERGY>
72.1534

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18341333370069273233
11796584 16 18408041788994094982
12403259 226 18267862972720462857
12549972 3 18129932503064483105
12555020 224 18337381665534171423
12596602 18 14548433844321106598
12788726 201 18126561220151831976
13583140 156 17845080951661639264
14251731 8 18335702715383776372
14251757 5 18336828576683671752
14790565 3 17762340206459273385
14866123 147 17694790618700505472
15042514 8 18261959643678347051
15099037 51 18409727318422691469
15196674 1 18409166649444914418
15352361 1 18412265026141667094
17492 89 18192993935544607978
17804303 29 18408603677658122941
17834072 8 18335135354298631476
19141452 34 18335138678576769381
20281475 54 18337116773199655196
20286276 3 18191592054071808881
20374829 77 18334853901371490754
20645477 70 18264204880454910858
21065198 57 18339358672950400745
21250096 35 18343018874714054496
21279426 13 18052253990504890908
21521239 73 18058707183942313701
221490 88 18337393871804878632
2215653 11 18342734075037044268
23402539 116 18059565846246614653
23559900 14 18412538838844266712
3004659 81 18260830376485567364
314173 41 18409448073024487888
335352 9 18410572864729801525
4214541 1 18408040723282886948
44062 13 18409729568838049895
4921388 177 16371019541274962522
5104073 3 18341047514262721112
559249 180 18335696122335008067
56616090 46 18336544894251767037
58051976 100 18334853926513612134
59755656 520 18334007269223859765
633830 44 16588026839708318308
9709674 26 18189899905845382522

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
11.96
3.41
0.81
8.33
0.44
-0.04
5.17
1.92
-1.66
-0.79
0.12
-0.09
1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.134

> <PUBCHEM_SHAPE_VOLUME>
226.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$