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92832
  -OEChem-09232115433D

29 28  0     1  0  0  0  0  0999 V2000
    2.1698    1.5766   -1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    1.6641    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -0.1291    1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.0365   -0.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -0.8812    0.5577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -0.8868   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -1.2309    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.6411    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.4928   -0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1599   -1.4065   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.0127   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    0.4921    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    1.9595    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.1868   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.1022   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -0.9850    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -2.3142    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.3639    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -2.7166    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -0.7477   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -2.0314   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -1.6925   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    0.5756   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -0.4588    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -1.8897    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    2.2700    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8413    2.5323    0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346    2.1603   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    2.5468   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92832

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.3
11 0.66
12 0.57
13 0.06
2 -0.57
23 0.37
24 0.36
25 0.36
29 0.5
3 -0.57
4 -0.73
5 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00016AA000000001

> <PUBCHEM_MMFF94_ENERGY>
6.7979

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18272655632036198731
11715629 250 18201716309821513263
12162725 195 18340199782107641247
122479 349 18410015420866268691
13897977 13 18335148604905612229
13922767 16 18341889676114215994
15775835 57 18342461477499433548
17041 49 18335692828627627658
177051 138 11241963785042482579
17802600 8 18411973642232182525
17834072 32 18270680849376871657
18186145 218 17989212537811679423
19107657 162 10737286848608582593
20233049 118 18059286570139574888
20279233 1 13686297989019888870
20281407 28 8070024467456018663
20621476 13 16535948115298806069
21524375 3 18341894069881915431
21652331 79 18411702110384363017
6430166 295 18341046328788300098
8199 26 18339364187720031428
9882013 296 15430327995696203447

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
8.14
2
0.93
2.03
0.54
0.01
2.84
-1.51
0.13
0.08
0.07
0.11
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.974

> <PUBCHEM_SHAPE_VOLUME>
148.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xa225c270>