5280914
  -OEChem-06042102443D

 57 56  0     1  0  0  0  0  0999 V2000
   -5.9144    1.4869   -1.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167    3.4381    0.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805   -3.0024    0.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668   -3.6524    0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -2.3591    0.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2532    1.2708    0.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0966   -0.2409    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084    0.6511    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -0.5488    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074   -0.8555    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884    1.4321    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9227    2.0475    0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8716   -1.6048    0.4736 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2144    2.9532    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -2.0518    1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    1.5821   -0.8657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085    3.6769    2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -1.4356   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -2.6793    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    1.0824   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -0.9371   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    0.6570   -1.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -0.7781   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    0.1468   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -0.2789   -2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120    1.6919    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154   -0.6810   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -0.7127    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    0.8318   -0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203    1.0678    0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4715   -0.1056    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836   -0.1140    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9419   -1.2947   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6199   -1.0212    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    1.1853    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1558    1.0900    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648    1.9407    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802   -1.2716    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    3.2147    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2412    3.3142    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298   -2.2658    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -2.5210    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    1.6845   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    3.3660    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3635    4.7585    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064    3.4661    3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025   -1.7496   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7679    1.0223   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    3.9182    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    0.9787    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -3.3019    0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.6501   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    0.7707   -2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102   -1.0787   -3.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.0591   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -0.1846   -3.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696   -4.0572   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 48  1  0  0  0  0
  2 12  1  0  0  0  0
  2 49  1  0  0  0  0
  3 13  1  0  0  0  0
  3 51  1  0  0  0  0
  4 19  1  0  0  0  0
  4 57  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  0  0  0  0
 18 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 25  2  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280914

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
28
49
24
47
81
96
68
41
93
67
51
91
40
85
69
6
95
48
34
97
84
31
64
42
56
26
57
66
77
60
33
72
19
46
32
29
78
18
39
90
15
63
53
79
59
50
75
82
58
45
35
80
4
12
54
55
88
14
62
70
44
52
38
11
9
10
37
16
5
22
61
76
23
36
65
71
92
13
20
89
17
74
8
21
1
94
27
83
7
25
87
43
86
3
30
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
12 0.42
13 0.42
15 0.06
16 -0.29
18 -0.29
19 0.66
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.68
4 -0.65
43 0.15
47 0.15
48 0.4
49 0.4
5 -0.57
50 0.15
51 0.4
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.5
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 17 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 19 anion
4 8 10 11 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050949200000002

> <PUBCHEM_MMFF94_ENERGY>
30.0915

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.886

> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18411138005084531334
11069576 57 12180117628579725088
11479125 193 17772738601840990384
12422481 6 17895200956442533071
12523318 42 18335711516019620621
12712778 12 18261401039873224039
14251751 18 18187374232888449139
14251764 75 17773303755381912600
15183329 4 14634871958980076914
15348495 7 18411418384654742168
21585480 29 18335416937003452494
23559900 14 18266482951977034726
312425 54 18115308856628230664
3459 110 18201439237165350966
397830 11 18411983602477450966
5085150 59 18261115128623006575
5364581 5 18341050830030681561
559249 180 17385732353246119039
6443934 186 17896042212498950260

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
18.05
4.13
2.27
6.63
0.91
-0.77
2.22
8.08
0.17
2.37
0.57
-0.13
4.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.684

> <PUBCHEM_SHAPE_VOLUME>
294.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
