5280876
  -OEChem-05072402413D

 54 53  0     1  0  0  0  0  0999 V2000
   -5.8721   -1.4095   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0213    1.4187   -2.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    2.6983   -0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -0.6929   -1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    1.7079    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    1.4809    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691    0.4479    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905    1.5008   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    2.9448    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    0.2064    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -0.9905    0.2979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2791    1.6357   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    3.0665    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    0.0509   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -1.9355    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323   -0.8750   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    1.9898   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441   -1.9411   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -2.2848    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -1.4553   -1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -1.7871    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -1.9974   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169   -2.1389    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -1.6407   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    0.8239    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134    1.7949   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924    2.3481    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    1.4500    2.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2205    0.4931    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.7332    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1301    1.2702   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1110    2.4699    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.8445    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    2.8885    2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3259    0.1572    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009   -0.6454    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9886   -1.0598   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    2.4250   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291    0.7023   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    3.1506   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598    3.9575    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    2.1944    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907    0.7817   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7262   -2.3358    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -0.8556   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4430   -1.2551    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.2878    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -2.8143   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344   -2.9672    2.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -1.0828   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -2.6856    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -2.8343    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790    1.6376   -1.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -0.9484   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 46  1  0  0  0  0
  2 17  1  0  0  0  0
  2 53  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 17  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280876

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
79
86
93
26
67
48
98
87
25
50
77
75
56
54
99
33
46
49
41
100
20
21
90
53
35
89
32
57
81
29
14
70
97
66
17
39
52
65
34
13
64
42
92
88
96
23
16
59
61
19
68
12
71
45
30
84
27
78
80
72
5
37
11
83
47
40
69
15
62
74
82
85
95
43
10
76
28
63
2
7
9
73
91
22
60
36
3
51
8
24
58
6
94
55
4
31
18
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.14
11 0.42
12 0.06
14 -0.29
15 -0.29
16 -0.29
17 0.66
18 0.2
19 -0.15
2 -0.65
20 0.49
21 -0.15
22 -0.14
23 -0.15
24 -0.15
3 -0.57
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.4
49 0.15
50 0.15
51 0.15
52 0.15
53 0.5
54 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 3 17 anion
5 5 6 9 10 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0050946C00000001

> <PUBCHEM_MMFF94_ENERGY>
20.8042

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18268998592343758518
10864689 126 18123187909523844621
11595378 159 16950558865753408370
13402501 40 18411135848494295832
13561361 72 18261387892572467388
14251757 17 18412544280081982304
14251764 38 18342181080570349992
15264996 44 18198922476788083156
15419008 47 18409740572607390376
16067690 210 16950566609569458852
21033648 29 18411414034264594362
3052486 1 17894349977935009100
328310 1195 18201999945356801650
354706 132 18047770208542582732
508706 21 18260263058091528501
574716 61 15769482222707460825
57828716 16 15936407845666398649
9981440 41 17677060049216618411

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
14.59
3.74
1.71
0.77
1.7
-0.35
0.2
0.01
-0.59
0.77
0.3
0.34
4.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.009

> <PUBCHEM_SHAPE_VOLUME>
284.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$