70376763
  -OEChem-04182412003D

 51 52  0     0  0  0  0  0  0999 V2000
   -4.8276    0.1240    0.1526 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413    0.5137    1.2882 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4941    0.2387    1.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1115    0.6164   -0.3278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    1.3037    2.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -0.9313    1.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.0373    0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549    1.0148   -0.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -3.0342   -0.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    1.0048    1.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829    1.6296   -1.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2614    0.6920    0.7059 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732    0.8680    0.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -1.1911   -0.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7140   -1.6013   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    0.8844   -0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817    1.0451   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7541   -2.4214    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8560    1.3536   -2.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6462   -3.8982    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    1.9606   -2.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    2.0732   -2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.4224    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942    0.1189    0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728    0.0926    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    0.2663   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5712   -1.7297   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   -1.0424   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    2.3572    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2862   -3.6931   -0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -1.9517   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681   -1.6821   -1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6309   -2.2940    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7616   -2.0667    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    1.2511   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -4.0659   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -4.2928    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4036   -4.4698    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    2.3322   -3.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    2.5382   -2.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682    2.9668    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    2.4374    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    2.9614    1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    1.6562    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6933   -1.5002   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    2.9342   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895    2.3892    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258    2.8171    0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -3.7461    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -3.2006   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321   -4.7162   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  7 24  2  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 27  1  0  0  0  0
  9 30  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 44  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  2  0  0  0  0
 14 25  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70376763

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
39
14
42
2
49
82
43
11
38
75
13
34
28
84
50
70
83
80
57
26
66
65
7
16
8
44
54
67
72
59
27
61
45
41
81
64
73
85
78
46
17
19
68
22
21
24
76
87
77
60
36
29
63
55
31
10
33
53
86
69
18
12
4
47
25
40
30
52
37
9
20
79
23
62
71
74
48
32
58
6
15
35
51
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.2
10 -0.73
11 -0.62
12 -0.55
13 -0.62
14 -0.62
15 0.11
16 -0.01
17 0.3
19 -0.15
2 1.45
21 -0.15
22 0.16
23 0.36
24 0.87
25 0.74
26 0.39
27 0.39
28 -0.15
29 0.28
3 -0.65
30 0.28
35 0.15
39 0.15
4 -0.65
40 0.15
44 0.37
45 0.15
5 -0.65
6 -0.65
7 -0.57
8 -0.36
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 acceptor
1 12 donor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
6 11 16 17 19 21 22 rings
6 13 14 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
0431DD3B00000001

> <PUBCHEM_MMFF94_ENERGY>
69.2898

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.897

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 15792586128062972742
10928967 22 16844430666709901038
117089 54 17685782715816310451
12633257 1 14117508857421574201
13782708 43 18187364277740313186
13911987 19 18341060726431909944
14840074 17 16487254361333851773
14910302 57 18334572395881960439
15461852 350 18040434408964324470
15537594 2 16773791485589704740
19377110 9 17274527738612467954
19958102 18 18261107448351432815
20645477 70 18340770317822639594
21033650 10 16590009109445273452
21344244 246 17099188842500582181
22393880 68 17824260402178745386
235170 7 18188207585762034004
23559900 14 18272364321500212345
2838139 119 15357690890379591349
351380 3 16845285021525254020
4017518 198 16744538175527550349
4280585 95 17677891408845230787
46194498 28 18260546775125921380
497634 4 18341899554386243433
531348 171 17823127922207886891
7226269 152 10663833978879317883
9981440 41 16009030527702740121

> <PUBCHEM_SHAPE_MULTIPOLES>
559.09
16.94
3.53
1.88
14.07
3.6
0.54
5.54
1.39
-0.76
1.09
-2.05
-1.45
2.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
1137.94

> <PUBCHEM_SHAPE_VOLUME>
324.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$