5281128
  -OEChem-04192416263D

 53 53  0     1  0  0  0  0  0999 V2000
    1.7682    0.1882   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4966    2.2561    0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0177    0.5295   -1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    0.6315   -1.6254 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7503   -0.8277   -1.5360 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8032    1.3166   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -1.6136   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    1.1225   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    1.8697    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -2.9683   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635    1.6396    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240   -3.2359    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -2.1796    1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428   -2.1052    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -0.9806    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956   -0.9724    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    0.1707    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    2.3541    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    0.1971    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3372    1.3096    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6874    1.2982   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    1.0718   -2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -1.4040   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    2.3896   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    1.0201    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -1.0335    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -1.7891   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    0.0561   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852    1.4746   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    2.9428    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.5308    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -3.8113   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805    0.5665    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9494    1.9976   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949   -4.2690    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -1.1860    1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -2.4124    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -3.0663    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -1.9597   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -0.0163    0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -1.1078    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016   -1.9306    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.8683   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    0.0555    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    1.1284    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1190    3.4345    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3676    2.1773    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    1.9932    2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    0.3216   -1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9247   -0.7717    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915    1.1913    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718    2.2837    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3794    2.2586   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 21  1  0  0  0  0
  2 53  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281128

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.3
10 -0.29
12 -0.29
13 0.14
2 -0.65
20 0.06
21 0.66
22 0.1
23 0.1
3 -0.57
32 0.15
35 0.15
4 -0.05
5 -0.05
53 0.5
6 0.09
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 21 anion
4 6 8 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050956800000001

> <PUBCHEM_MMFF94_ENERGY>
9.9934

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
12838862 33 18335690663568861469
13103583 49 16516523469030864978
13530399 1 18057613071733299873
14123256 34 9439409016492586067
14251740 57 9583510989107449223
14251764 30 8141820365363769680
14461889 52 17531544148004374667
15420108 30 18336821009574412066
195137 95 18335133194030717392
20554085 129 18272643576405858514
20715895 44 18334300880928790112
21095086 4 11242511316907980392
21298829 104 18409452470971136037
21304303 282 18056755658036002982
21403212 168 18410007754903513954
21585481 151 10665228146801966833
21591340 7 18334568079360752211
393628 179 17988356070400645872
445580 126 18259702289833826561
5385378 56 18186517688088511962
57676310 108 10346708111538832578
8217 86 9367082042965858490

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
25.38
3.38
1.3
26.34
2.1
-0.21
-31.11
4.07
-2.73
0.94
-1.51
-0.19
1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.415

> <PUBCHEM_SHAPE_VOLUME>
256.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$