Showing structure for FDB111876 (Glycyl-Aspartate)

273261
  -OEChem-09042101403D

23 22  0     1  0  0  0  0  0999 V2000
   -0.2945    2.4839   -0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    2.8535    0.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -2.1712   -0.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    0.3071    1.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -2.1130    1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4701   -0.0524   -0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -1.4487   -0.0622 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    0.5828    0.2460 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9715   -0.0444   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600    2.0795   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.1378    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -1.5326    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7152   -0.8068   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    0.4572    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    0.4271    0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    0.1175   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -0.3732   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -1.5468   -1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -0.0417   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -0.7712    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -2.1437    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    3.4524   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.1361   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
273261

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
53
25
36
51
54
16
18
14
47
10
23
12
27
32
39
52
33
43
31
21
8
37
28
46
48
13
15
34
42
38
7
45
50
9
17
11
2
40
20
49
30
26
44
24
22
5
19
3
6
35
41
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.66
11 0.57
12 0.66
13 0.33
17 0.37
2 -0.57
20 0.36
21 0.36
22 0.5
23 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.73
7 -0.99
8 0.36
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 1 2 10 anion
3 3 5 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00042B6D00000001

> <PUBCHEM_MMFF94_ENERGY>
17.0693

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.866

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050280672091353044
12138202 97 17471575425824125086
12326174 3 18043230530456292969
161256 15 18410005550720381076
20361792 2 18340483374603481575
20645477 70 18267857458246582575
20653091 64 18271811254065747193
20711985 344 17907297654627254846
20871998 184 17691979163020249256
20871998 22 18341047428458306862
23419403 2 15222227729285315778
23530152 11 17762338423899671846
23552423 10 18268991058728534487
23598291 2 18270976690960801329
2748010 2 18196636428905003268
3250762 1 18265593434265155492
528862 383 18268420424804424535
7364860 26 18270962478328443407
81228 2 17907288862802774432

> <PUBCHEM_SHAPE_MULTIPOLES>
228.23
4.35
2.92
0.92
3.52
1.28
-0.07
-3.12
0.34
-2.17
0.09
0.12
-0.07
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.714

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI