70362405
  -OEChem-04192408333D

 38 39  0     0  0  0  0  0  0999 V2000
    2.1507    1.2223   -0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    0.1678   -2.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    3.4253   -0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742   -1.5785    2.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    2.1463    1.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -1.0227   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -0.1317   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -0.5386   -1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.9591    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -0.8615   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771   -2.3977   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    3.1916    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089   -0.6155    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -2.8816    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -1.9906    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.0719    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120   -0.9525   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -1.3734    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -1.2543   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7253   -1.4644    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862    2.8422    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    3.1803   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    2.2706    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    1.3373    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -3.1058   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    3.8191    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    3.7929    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744    0.0657    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -3.9521    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -2.3675    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -0.9910    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.7963   -2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289   -1.3261   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080   -1.6989    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.4774    3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    2.1156   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    3.5355   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    3.7339   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 21  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70362405

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.09
11 -0.15
12 0.06
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
21 0.66
22 0.28
25 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 -0.53
5 -0.57
6 0.09
7 0.08
8 0.4
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 acceptor
6 10 16 17 18 19 20 rings
6 6 7 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
0431A52500000001

> <PUBCHEM_MMFF94_ENERGY>
67.0675

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 16542158169952625470
10366900 7 18261109724615112327
10382601 240 18127699450825411168
104564 63 18341903965328179924
108634 29 17981037518598431709
11244481 83 16302037427362976421
11578080 2 16842151439097822385
11640471 11 17271739574228602193
12156800 1 17616487867362764753
12553582 1 18341620321393186034
12788726 201 18119521042455581435
13140716 1 18198898107576012232
13583140 156 18194964269657488487
13965767 371 17416428475151096179
14790565 3 18050290572223968668
14840074 17 17763144289299697856
16945 1 18413389864875317086
18219364 16 17833539472667735157
19930381 70 18050269660122273135
23419403 2 18117810335606988365
23559900 14 16805592664906450798
2748010 2 17843122498462385198
35225 105 17686650959768544611
474 4 17911517906798767843
539174 4 17843409724278875425
5845 1 10992447252297157685
81228 2 18119537526534808119
8988823 20 18050868894440109227

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
5.71
4.23
1.62
0.01
4.31
0.25
-4.29
1.02
0.4
0.45
-1.28
-0.25
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
900.767

> <PUBCHEM_SHAPE_VOLUME>
235.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$