16119508
  -OEChem-07132216473D

 39 40  0     0  0  0  0  0  0999 V2000
    1.4982   -3.5958    0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    1.8762   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -2.3541   -0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -2.2370   -1.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375    2.6613   -0.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    1.3654   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665    2.3355   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    0.0385   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -0.1308    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -0.9875   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -1.3574    1.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3353   -2.2139   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    2.4006   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -2.3990    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    1.0179    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    2.8379    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    2.1805    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -0.1267    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    1.0923    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -1.2274   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081   -1.1683   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -0.0083   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    1.2031   -1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    1.8158    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    3.2779   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236    1.9281   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    3.1251    0.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967    0.6728    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -0.8519   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8959   -1.4951    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -3.0170   -1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    3.6751    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.5175    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -0.1896    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1141    1.9906    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    0.0513   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -4.1981    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901   -3.0119   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -2.0144   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4 21  1  0  0  0  0
  4 39  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16119508

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 0.08
15 0.03
16 -0.14
17 -0.18
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 0.08
22 -0.15
27 0.37
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
38 0.45
39 0.45
4 -0.53
5 -0.73
6 0.14
7 0.3
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
6 15 18 19 20 21 22 rings
6 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
40

> <PUBCHEM_CONFORMER_ID>
00F5F6D400000001

> <PUBCHEM_MMFF94_ENERGY>
55.7033

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342458136051898071
11244481 83 16701448095500525568
11370993 70 17977096095762368669
12156800 1 15302998849846640956
12553582 1 18335989657711520912
12596599 1 18129960995729694390
12633257 1 17484807013077090131
12788726 201 17917161494063673769
13032168 30 18199766897560734968
13122387 1 17618507579791298366
14081887 123 18201707428124882552
14117953 113 17330270568236998117
14178342 30 18341327804324765008
14251757 17 17752175350509652253
14931854 50 18267026248202268469
15403338 16 14646429673240147329
17492 54 17899140683252050908
19026451 147 18267567165021660703
20442098 301 18268437823827983264
20715895 44 17902210249218342493
20905425 154 18271812357978097253
21634736 98 18337966584282384094
23557571 272 18130211662790115530
23559900 14 17988366957651370204
238 59 17974568305750139689
4409770 3 16315548801966079086
463206 1 17910671300289266583

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
6.72
3.94
1.32
2.81
0.27
0.15
1.73
-1.43
-1.03
0.17
-0.39
-0.02
-1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.135

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$