5281126
  -OEChem-04252412513D

 50 49  0     0  0  0  0  0  0999 V2000
   -9.1581    1.4764    0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623    1.4395   -1.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -0.7256   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2362   -1.4105    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -0.3965    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.7491   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253    0.2595   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -2.4175    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9632    0.5712    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -2.8057   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0899    1.1920   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    1.0859    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3283    0.7535   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    1.7542   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657   -2.0254   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    2.1420    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    0.1596    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.7213    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224    1.3609    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    0.0569   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630   -1.3734   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    0.2006   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -0.7584    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   -2.3319    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222    0.2706    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -1.3190    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -0.8284   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -2.4097   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0054   -0.4034   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3502    1.1849   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -1.8002    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2836   -3.3417    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6924    1.2680    1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3419   -0.3536    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -3.7675   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    0.1643    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3946    1.7488    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971    1.6612   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0541    0.0443   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    1.1372   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3709    2.6788   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -2.3826   -1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    3.1037    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    0.8618    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1134   -0.7652    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102   -0.0735   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6966   -0.3347    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    1.7177    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -0.3295   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8884    1.8899    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 15  2  0  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  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 20  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281126

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
86
13
102
53
63
87
11
43
24
37
38
27
52
67
64
59
91
30
106
4
48
51
68
17
54
107
28
47
95
3
74
44
45
98
5
72
25
21
8
66
80
2
61
84
60
105
23
40
32
71
15
58
20
49
19
65
35
76
46
56
57
26
89
33
83
29
9
93
41
6
18
79
90
97
55
100
12
31
96
50
62
108
34
92
82
101
73
14
94
81
70
85
22
16
39
75
109
69
104
7
10
78
36
42
88
77
103
99

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.29
11 0.66
14 0.14
15 -0.15
16 -0.29
18 -0.15
19 -0.15
2 -0.57
20 -0.15
35 0.15
42 0.15
43 0.15
47 0.15
48 0.15
49 0.15
50 0.5
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 11 anion
4 12 13 14 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050956600000001

> <PUBCHEM_MMFF94_ENERGY>
11.4123

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967533467816778081
11273773 42 17988931046667969457
11476731 38 18341608249448003375
12838862 33 18342726430011529776
13530399 1 17987243232407443297
13685833 64 9007059063030202295
14117953 113 18410296921629049516
14257110 125 18413109489193689883
14428016 86 18413392029301048067
14918687 75 12901839353593619889
14931854 50 17846506932338289857
15350500 55 18187359905479047085
15510800 12 10952043472741281477
15778101 99 18410575136335204915
16087824 20 18410294710037519636
1768 4 18411146836170476921
18335252 114 18131069325130979316
190975 80 8646776590841722518
21298829 104 18413112749696697593
21403212 168 18411698799365601738
21585482 111 18263925450047242069
21591340 7 18411695517103434310
21774942 28 17345769507738936448
23524908 199 17703237226587737094
270888 7 18339359776809321138
2838139 119 18272087270619234870
445580 126 18411134731902778882
465052 167 8142085368703180339
5283384 27 18259979363096611677
54039377 194 8862946078182723440
59682541 52 17203342078517106150

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
31.41
2.67
0.85
16.8
1.24
-0.07
-25.87
-1.03
-0.55
-0.13
0.57
-0.1
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.18

> <PUBCHEM_SHAPE_VOLUME>
248.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$