5281166
  -OEChem-09042104553D

 33 33  0     1  0  0  0  0  0999 V2000
    1.6783    2.1309    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172   -1.1090    0.7588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108   -0.9779   -1.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    0.0995   -0.1134 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0921    0.3616    0.6620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7588    1.5032   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    2.3187   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.6619    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -0.7707    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143   -0.7500    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -0.4217    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -0.9587   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -0.3662    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -0.6254   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -2.0961   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -0.3690   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    0.5702    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081    1.9247    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    1.5229   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449    3.3726   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045    2.2033   -1.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -1.7632    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217   -0.3089    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -0.9839   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.6668    0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.2370    2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -0.1414    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -0.2695   -1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -0.0359   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3715   -1.2335    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2284   -2.7219   -0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911   -2.2527   -2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -2.4444   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281166

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.14
11 -0.29
12 0.66
13 -0.29
14 0.14
2 -0.65
26 0.15
27 0.15
3 -0.57
30 0.5
5 0.06
7 0.06
8 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0050958E00000001

> <PUBCHEM_MMFF94_ENERGY>
17.9114

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18261116244649319460
11206711 2 18041552551168707021
11543360 7 14851606596015147187
12032990 46 18410576179906223722
12119455 92 12895076184999590171
12202030 40 17845926321869483650
12553582 1 18334571339346535555
13296908 3 18200587008701453336
13583140 156 15841253926858873755
14251764 30 18261693513950736467
14252887 29 18342174505307358890
16945 1 18187356623453944505
17357779 13 18337659863076327831
1813 80 18410865360101703781
19766037 51 18113617906412849435
20339313 130 18337110180435243153
20388580 30 18335988652541318349
20645477 70 18265883830283909887
20671657 53 18259697908687583777
20871998 22 18412826884687884240
20871999 31 18262805064402594870
21524375 3 9583520918992534433
22620623 9 18268422443470793517
22802520 49 17984700013875173098
23382010 3 16298392382944156882
23402539 116 18188772739424327774
23557571 272 18411413978456120744
23559900 14 18194392291835284866
2748010 2 18262497282551327133
3071541 250 18335427905927595492
328317 168 10809348870636648795
4463277 69 17988917885959720671
449060 23 18341892982822334938
57096353 35 17604155835329858526
7364860 26 18197214960994980528
7615 1 16806438099016169216
83771 10 18202005404186524334
84936 182 8285666180916045959

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.6
2.18
1.12
0.21
1.09
-0.08
-5.78
-1.3
-0.04
-0.54
0.36
-0.29
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.581

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$