ContaminantDB: Showing structure for CHEM022635: fluvoxamino acid

46781630
  -OEChem-10191918093D

39 39  0     0  0  0  0  0  0999 V2000
    5.3736   -1.4632   -0.3180 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5555    0.4704   -1.2957 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    0.3220    0.8571 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    1.8041    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -4.2926    0.2848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -3.3258   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    1.7452   -0.0086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679    4.3715   -0.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   -0.4540    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -1.4245    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6531    0.6400    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.4360    0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -2.4824    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -0.8528    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    1.5351    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5681    0.0568   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094   -1.0425   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0535    1.3455    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923   -3.3913   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368   -0.1466   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    3.0352   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333    3.1140   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638    0.0005    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -0.9973    1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -0.8546   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790   -1.9128   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -3.1004    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -1.9946    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -1.7371    0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    2.5476    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -2.0543   -0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    2.2077    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    3.8642    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140    3.0870   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348    2.2705   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446    3.0226    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478   -4.8768   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9014    4.4412   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0795    4.3824   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  2  0  0  0  0
  7 11  2  0  0  0  0
  8 22  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46781630

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.34
11 0.3
12 0.09
13 0.06
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 0.66
2 -0.34
20 1.16
21 0.28
22 0.27
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
37 0.5
38 0.36
39 0.36
4 -0.22
5 -0.65
6 -0.57
7 -0.51
8 -0.99
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 5 6 19 anion
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
02C9D4BE00000001

> <PUBCHEM_MMFF94_ENERGY>
34.3122

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 17398383131935990274
11809386 21 18334852831730046754
12788726 201 18335410292968309099
13540713 4 18130498730299841144
13757389 114 18263375715249079725
14251757 5 18337378431904007927
14508225 48 18265326399484796237
15927050 60 18265894653681208011
17539 30 18339636837102899039
19427546 20 18336554888445628852
21307412 95 17841733819856594446
21426921 1 18410294730836382435
23402539 116 18335137656417205674
23558518 356 18187649170883237513
25147074 1 17896022295933531275
38695281 34 18049157775042039245
44062 13 18412268311475105070
4409770 3 18409728457443339827
5104073 3 18272931622941098986
58779409 54 18411976966610716233
59025328 239 17124480912827446343
59554788 248 17346323742913446908
59755656 520 18265045843657694701
633830 44 17168441389281710488
7164475 11 18264491861047399941
77188 2 17977385268200895989

> <PUBCHEM_SHAPE_MULTIPOLES>
403.36
12.1
5.03
0.88
10.53
0.71
0.08
-0.94
2.05
-14.03
1
-0.07
0.29
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.519

> <PUBCHEM_SHAPE_VOLUME>
234.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022635: fluvoxamino acid

Structure for CHEM022635: fluvoxamino acid