Showing structure for #

445555
  -OEChem-03112019333D

33 33  0     1  0  0  0  0  0999 V2000
    4.0496    1.3628    0.0234 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498    1.0361   -0.0641 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -0.5462    1.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -3.6299    0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -0.8598   -1.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    0.3290    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -0.1050    0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    2.1114   -1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    0.3899   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364    2.1134   -1.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684    1.7843    1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    2.2680    1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    0.5323   -0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   -2.4180   -0.3504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7614   -1.7334   -0.5900 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3358   -1.4237    0.5219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9530   -0.9413    0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3084   -0.5609   -0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.2908    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017   -2.6685   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -2.4245   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -1.9177    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529   -1.6101    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    0.0297   -1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -1.1901   -0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    1.0222   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    0.7797    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -4.0177    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -1.4084   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6987    2.8450   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    0.7722   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    2.8780   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    2.4723    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445555

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.51
10 -0.77
11 -0.77
12 -0.7
13 -0.7
14 0.28
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 1.51
28 0.4
29 0.4
3 -0.56
30 0.5
31 0.5
32 0.5
33 0.5
4 -0.68
5 -0.68
6 -0.55
7 -0.55
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006CC7300000002

> <PUBCHEM_MMFF94_ENERGY>
-25.2081

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.127

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 11815894531363518461
12173636 292 18267302230311887462
122479 349 18188494687098526890
12596602 18 14635164437847967204
12633257 1 16008745853170214656
12824470 246 10879730757635427406
13955234 65 18192153698629856203
14123255 52 18411134757825524288
14142880 1 18044365261037383638
14252887 29 11169911684869177968
15342168 16 18187929520773091548
15534591 1 18339921622988185678
1741750 31 18339923826543545226
17834072 32 18339927112167341128
18785283 64 18188489056460296394
193927 3 10087641532734326604
19784866 34 18342739602617866625
20291156 8 9151178640436027648
20645477 56 18198628933237833792
21250096 35 9727637193637217285
21499 59 18412542098370659059
21524375 3 18413670214296075002
2255824 54 18053946147922891747
22620623 9 16414338156347490871
23227448 37 18196652019441342740
23559900 14 18049996697929362619
2838139 119 18412820274596507356
351380 3 9439407934098147577
394222 165 18341046307319408275
4028521 119 18130791200202593848
43658 37 18341890809647946096
474 4 18335424556042625313
633830 44 18130512920591711703
81539 233 18409729517435559859

> <PUBCHEM_SHAPE_MULTIPOLES>
334.15
9.98
2.94
1.15
1.97
1.38
-0.12
-9.99
-0.46
-1.05
0.02
0.11
-0.25
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
640.629

> <PUBCHEM_SHAPE_VOLUME>
206.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xb3bc7e5c>