10893678
  -OEChem-09042104523D

 57 58  0     0  0  0  0  0  0999 V2000
    0.3343    3.3023    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    3.1662   -1.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -2.7637    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -0.5702   -0.6340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -1.1304    0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -0.2053    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -2.5975    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    1.2756    1.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -3.5460    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    1.7743    0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299   -3.2730   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    2.3099    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    1.6950   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    2.7528    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -0.0067    1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719    2.6751   -1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4767   -3.3749   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    2.1505   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2875   -0.4942   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    0.0120    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942    1.3889    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    3.5612   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -2.3784   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -1.7070   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5070   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -1.5094   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9808   -1.0085    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500   -0.8568    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -0.3586    2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -0.4730    2.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7632   -2.7154    1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845   -2.8912    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0121    1.4476    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    1.8780    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231   -3.4919   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7502   -4.5745    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564   -2.3029   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -4.0172   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377    2.3764    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    1.2830   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.6870    1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458   -4.3318   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822    2.0921   -2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7224    0.1842   -1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7280   -1.4856   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122    0.6903    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139   -0.9885    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    0.3393    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990    2.1052    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    1.7594    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    1.3855    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    3.0137   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    4.6344   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -1.4252   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.2600   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -3.4658   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -0.5460   -1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  2  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  2  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10893678

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
2
20
23
6
54
70
50
85
58
1
34
66
53
61
89
27
81
83
78
4
30
84
77
46
57
40
3
37
39
79
88
31
47
36
80
56
93
19
73
38
65
13
18
35
71
33
7
10
28
60
74
62
75
90
42
86
11
87
76
63
51
17
44
49
48
82
43
92
8
41
55
26
68
24
22
67
72
9
21
32
29
45
15
16
59
64
52
12
91
25
14
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 -0.14
11 0.14
12 -0.15
13 -0.15
14 0.08
16 0.08
17 -0.29
18 -0.15
19 0.3
2 -0.36
22 0.56
23 -0.15
24 0.62
25 -0.15
26 -0.14
3 -0.57
39 0.15
4 -0.73
40 0.15
42 0.15
43 0.15
54 0.15
55 0.37
56 0.15
57 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 15 20 21 hydrophobe
5 1 2 14 16 22 rings
6 10 12 13 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00A6396E00000005

> <PUBCHEM_MMFF94_ENERGY>
34.632

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18270677683886001170
10256941 240 17246385587453324580
10838868 49 16081644449271236909
10864689 126 18125728885565180844
11595378 159 18260821592813763082
12422481 6 18342742965730084226
13561361 72 18411696600162608642
17627616 140 17688882251023668669
21795232 40 18342168969195293105
25019877 29 16916515877404198471
3459 110 18413105082741659322
392239 28 18412545414238256128
445580 44 18260546740285939906
469060 322 18334015020759068586
474144 1 17973180696263943500
57828716 94 17170400878054166580
9543594 6 18198914793080975088

> <PUBCHEM_SHAPE_MULTIPOLES>
512.48
12.08
5.73
1.73
22.85
0.03
-0.22
4.04
-6.88
-4.73
2.07
-0.89
-0.73
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.315

> <PUBCHEM_SHAPE_VOLUME>
298.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$