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86289122
  -OEChem-10081923133D

32 32  0     1  0  0  0  0  0999 V2000
    3.4528    1.3449    0.1244 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    0.7530   -0.0814 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.1069    0.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -3.2029    0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -0.7747   -1.9229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -1.5850    1.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -0.2070    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    1.9762   -1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    0.7818    1.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    2.3056    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028    1.5960    1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    1.8420   -1.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2648    0.0392   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -0.8889    0.1466 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2277   -2.0334   -0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2055   -1.5559   -0.7392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3964   -0.7096    0.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6960    0.0364   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    0.3891    0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -1.2663    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -2.2791   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -2.3783   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458    0.5064   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -0.5178   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    1.1177   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    0.9315    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -1.0559    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -3.4680    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1265   -1.3642   -2.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    2.4333   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519    2.5019   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577    2.1960    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  1  0  0  0  0
  8 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86289122

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.38
10 -0.65
11 -0.77
12 -0.77
13 -0.7
14 0.28
15 0.28
16 0.28
17 0.56
18 0.11
19 0.28
2 1.51
27 0.4
28 0.4
29 0.4
3 -0.56
30 0.5
31 0.5
32 0.5
4 -0.68
5 -0.68
6 -0.68
7 -0.55
8 -0.68
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion
4 2 11 12 13 anion
5 3 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0524AAE200000001

> <PUBCHEM_MMFF94_ENERGY>
4.9224

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.345

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18410009905669266188
12173636 292 18050845821516305982
122479 349 18334577996566429906
12596602 18 14996572827434343477
12633257 1 17313370258663978144
12730499 353 18409741646866205267
12892183 10 15864069879466954952
14123255 52 18341327889843802172
14178342 30 16081658764565506785
15422964 175 8213881261846419720
16945 1 18269281157593763954
17804303 29 10015865396983473907
17834072 32 18267028447753732452
18186145 218 18264779761621934059
18785283 64 18187081716168336574
21069387 34 14260814805451382092
21524375 3 18409726287572362274
22096605 113 18411984628821731867
2255824 54 18197783193668621871
231179 274 18408600340378798196
23557571 272 17604735321097234963
23559900 14 18197491823050331571
25 1 18341899592982608408
474 4 18409732871794364617
58051976 378 18272930535913432711
633830 44 18201167559140820461
7364860 26 18339923689057404562
81539 233 18409728443672467942

> <PUBCHEM_SHAPE_MULTIPOLES>
334.15
8.35
2.52
1.25
5.31
0.75
-0.12
-6.57
-0.35
-1.53
-0.01
0.08
0
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.782

> <PUBCHEM_SHAPE_VOLUME>
202.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0x59802c4>