5282726
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4516    1.7432   -0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947   -0.2848   -1.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -1.3537   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.1557   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -1.7032   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    0.5123   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -1.1793    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652    2.0069   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    0.1952    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6863   -0.3742    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471   -0.1164    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    0.3984   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -1.7765    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.8314   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    0.6466    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    0.5717   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.3350   -1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -2.7949   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    0.0191   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.1182    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -1.4959    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    2.5307    0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116    2.4282   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8252    2.2010    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116   -0.1551    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    1.2830    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.0696   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116   -1.1999    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    0.3288    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544    2.0845   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282726

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
16
6
105
21
77
53
73
8
98
114
28
3
102
4
61
62
7
116
33
103
14
55
32
113
20
31
86
70
96
59
90
97
71
22
100
10
36
94
76
104
111
60
24
66
89
109
40
13
48
39
91
92
19
30
67
51
26
106
57
44
25
68
45
15
117
1
11
42
101
65
84
99
88
17
80
93
69
47
5
52
108
87
82
41
95
74
18
79
64
72
38
63
112
110
50
35
23
46
75
12
83
9
107
115
78
49
27
43
56
81
34
58
85
54
37
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 -0.29
11 0.06
12 0.66
2 -0.57
21 0.15
27 0.15
30 0.5
5 0.14
7 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00509BA600000006

>  <PUBCHEM_MMFF94_ENERGY>
2.2485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 16774079604822903752
114248 4 14764629733479969706
11543360 7 18202560666148505383
12006461 19 10447633704225821429
122479 349 18261679293761625874
124424 183 11458423557383032259
12616999 72 15913335680483344270
14123255 352 18261675977941579636
14123255 52 18410012178302882858
14251710 61 10087643693434965072
14251732 14 16199864093712253157
14455015 7 10735883884698614364
14897335 6 18342177782568203150
15239191 94 12247674941965721812
15501527 24 17846211202581037615
15531645 54 9222964651202761563
17834072 32 18194409012101244404
17959699 21 18269557131049834041
18186145 218 18265351537480240010
19782 4 18186237342355377300
20325693 3 14548746084148350689
20645477 56 17968386632862939043
20724930 31 10447929456333135454
20871999 31 15123797279339777410
212916 134 16225760822266812865
21499 59 18343587347616039158
22096605 113 18411419484055756154
22926399 37 18272936020249118185
23402655 69 17988364771391671064
23557571 272 17750540436780190219
238078 22 17131547353668273823
328317 168 18342175604855857504
42 15 10665231436356012163
528716 315 16845289423977521463
53428517 29 16008748030681301158
548570 60 17967532371903999756
57096353 35 17203325593857506346
573450 72 14346080849299309633
59345606 37 10952047844991854716
59345606 38 18340206405574854928
59345606 45 17917708024219406815
633830 44 17916043286047216130

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
10.03
1.74
1.01
2.82
0.26
0.08
5.5
-1.64
1.56
-0.23
-0.98
-0.03
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
430.623

>  <PUBCHEM_SHAPE_VOLUME>
149

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
