ContaminantDB: Showing structure for CHEM011194: Policapram

12332
  -OEChem-10091910103D

21 20  0     0  0  0  0  0  0999 V2000
    2.3770   -1.2807    0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    0.8189    0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    0.4552    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884   -0.2934   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.5154   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.6533   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.2222    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.0600   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    1.0544    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    1.1511   -0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -0.9135   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.9811    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7528   -1.1258   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -1.2005    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    1.2976    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792    1.3012   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308    0.8193    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631   -0.4908   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    0.8914   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    0.4813    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    1.8256   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12332

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.8
20 0.37
21 0.37
6 0.06
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 7 hydrophobe
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000302C00000001

> <PUBCHEM_MMFF94_ENERGY>
2.4929

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18413671322624217833
12932764 1 17346306098929220969
14325111 11 18410856559961607911
190213 19 17603305951506621997
20645477 70 18339357466249337071
3248919 1 17168153333634471273
5460574 1 9223234043850555109

> <PUBCHEM_SHAPE_MULTIPOLES>
153.79
6.7
0.96
0.59
2.95
0.13
0
-0.28
0.04
-0.48
0
0.07
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.395

> <PUBCHEM_SHAPE_VOLUME>
100

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011194: Policapram

Structure for CHEM011194: Policapram