Showing structure for FDB031111 (phosphocholine)

1014
  -OEChem-09032120093D

26 25  0     0  0  0  0  0  0999 V2000
    2.5899   -0.0608    0.0096 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -0.7888    0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126    1.1099    1.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    0.7462   -1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -0.9755    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4974   -0.0086   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2489   -0.8669    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    0.6945   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.8917    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    1.0296    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    0.0122    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -1.3720    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2674   -1.6373   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543   -0.0413   -2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    1.1250   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468    1.5073   -1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -1.3910    1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226   -0.2624   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940   -1.6271   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727    0.5245    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    1.7968    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164    1.5053    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    0.5211   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    0.7542    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    1.6579    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    1.2074   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
1014

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.51
10 0.5
11 0.28
2 -0.55
25 0.5
26 0.5
3 -0.77
4 -0.77
5 -0.7
6 -1.01
7 0.5
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
4 1 3 4 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000003F600000001

> <PUBCHEM_MMFF94_ENERGY>
-3.2345

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 9943807781027883571
12162725 195 17775565342570665440
12932764 1 18114176423749154738
14325111 11 18343864419981934291
14390081 3 18202562886556705913
15310529 11 17131836443463484775
18186145 218 18342176656874905794
190213 19 18407759239679448323
20279233 1 10015582826231115364
21028194 46 18408884035821997803
23402539 116 17489295374287088085
3248919 1 18413392020574021862
5084963 1 18260548926392391571

> <PUBCHEM_SHAPE_MULTIPOLES>
201.77
6.75
1.14
1.13
1.62
0.03
-0.2
-0.58
0.07
-0.11
0.13
-0.16
0.46
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.894

> <PUBCHEM_SHAPE_VOLUME>
135.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI