obtorsion.cpp

#include <openbabel/mol.h>
#include <openbabel/obconversion.h>

#include <iostream>
#include <fstream>
#include <iterator>
#include <string>
#include <map>
#include <vector>

using namespace std;
using namespace OpenBabel;

int main(int argc, char *argv[])
{
  // turn off slow sync with C-style output (we don't use it anyway).
  std::ios::sync_with_stdio(false);

  OBConversion conv;
  conv.SetOptions("O", conv.OUTOPTIONS);
  conv.SetOutFormat("can");

  ifstream ifs;
  OBMol mol;

  if (argc < 2)
  {
    cerr << "Usage: obtorsion <file>" << endl;
    return(-1);
  }

  map<string, vector<double> > torsion_angles;
  for (int i = 1; i < argc; i++) {
    cerr << " Reading file " << argv[i] << endl;

    OBFormat *inFormat = conv.FormatFromExt(argv[i]);
    if(inFormat==NULL || !conv.SetInFormat(inFormat))
    {
      cerr << " Cannot read file format for " << argv[i] << endl;
      continue; // try next file
    }

    ifs.open(argv[i]);

    if (!ifs)
    {
      cerr << "Cannot read input file: " << argv[i] << endl;
      continue;
    }


    while(ifs.peek() != EOF && ifs.good())
    {
      conv.Read(&mol, &ifs);
      mol.DeleteHydrogens();

      FOR_BONDS_OF_MOL(bond, mol) {
        if(bond->IsRotor()) {
          OBBitVec atomsToCopy;
          OBAtom *atom = bond->GetBeginAtom();
          FOR_NBORS_OF_ATOM(a, &*atom) {
            atomsToCopy.SetBitOn(a->GetIdx());
          }
          atom = bond->GetEndAtom();
          FOR_NBORS_OF_ATOM(a, &*atom) {
            atomsToCopy.SetBitOn(a->GetIdx());
          }
          OBMol mol_copy;
          mol.CopySubstructure(mol_copy, &atomsToCopy);
          string smiles = conv.WriteString(&mol_copy, true);

          OBAtom* b = bond->GetBeginAtom();
          OBAtom* c = bond->GetEndAtom();
          OBAtom* a = NULL;
          FOR_NBORS_OF_ATOM(t, &*b) {
            a = &*t;
            if(a != c)
              break;
          }
          OBAtom* d = NULL;
          FOR_NBORS_OF_ATOM(t, &*c) {
            d = &*t;
            if(d != b)
              break;
          }
          double angle = mol.GetTorsion(a, b, c, d);
          if(torsion_angles.count(smiles) == 0) {
            vector<double> t(36, 0);
            torsion_angles[smiles] = t;
          }
          torsion_angles[smiles][static_cast<size_t>(angle+180)/10] += 1;
        }
      }
    }
  }

  map<string, vector<double> >::iterator it;
  for(it=torsion_angles.begin(); it!=torsion_angles.end(); it++) {
    cout << it->first << ":" << endl;
    vector<double>::iterator j;
    for(j=it->second.begin(); j!=it->second.end(); ++j) {
      cout << *j << " ";
    }
    cout << endl;
  }
}

result.txt

BrCc(c)c:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C(C=O)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
C([NH3+])c([nH2])[nH2+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
C([NH3+])c([nH])[nH2]:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 2 0 0 0 0 0 
C([NH3+])c([nH])[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C([NH3+])c(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
C([NH3+])c(c)[nH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C([NH3+])c(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 
C([NH3+])c(c)[oH]:
0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
C([NH3+])c(c)[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 
C([nH3+])c([nH])[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
C(c(c)[nH2+])[nH2]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C(c(c)[nH2])[nH2]:
0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 0 0 0 0 0 
C=CC(=C)C:
4 0 0 0 0 0 0 0 0 0 0 2 2 4 2 0 1 2 3 0 0 1 1 0 0 0 0 0 0 0 1 0 1 0 0 4 
C=CC(=C)Cl:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C=CC(C)(C)C:
0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
C=CC(C)(C)F:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C=CC(C)(C)O:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C=CC(C)(C)S:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 0 0 0 0 0 0 0 0 0 0 0 0 
C=CC(C)C:
0 0 0 1 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 
C=CC(O)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C=CC1CC1:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C=CC=C:
6 8 8 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 2 7 
C=CC=O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C=CC[NH3+]:
0 0 0 0 0 1 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 
C=CC[nH2]:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
C=CC[nH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
C=CS(=O)(=O)N:
0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 
C=CS(=O)(=O)[O-]:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C=Cc(c)[nH2]:
0 0 0 0 1 0 0 0 0 1 1 0 0 0 1 0 1 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 
C=Cc(c)[nH]:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C=Cc(c)[sH]:
2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C=Cc(c)c:
4 6 5 0 1 1 1 0 0 0 1 3 4 0 4 7 1 5 4 5 3 3 0 0 0 0 0 1 0 2 1 3 7 3 5 7 
C=Cn(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
C=NC(=C)C:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C=NC=C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C=Nc(c)c:
0 1 1 1 0 0 1 0 1 0 0 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)C(=C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
CC(=C)C(=N)c:
0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)C(=O)N:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 3 
CC(=C)C(=O)[O-]:
4 2 1 0 1 1 0 0 0 0 0 0 0 0 0 2 1 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 
CC(=C)C(=O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)C(C)C:
0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)C1CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CC(=C)CF:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
CC(=C)CN:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)CO:
0 1 0 0 0 0 0 2 0 1 1 0 0 1 0 1 0 0 0 1 0 1 0 0 1 2 1 1 1 1 0 0 0 0 1 0 
CC(=C)C[PH4]:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)Cc:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)N(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
CC(=C)Nc:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CC(=C)O[PH4]:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)Oc:
0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 
CC(=C)[C@H](C)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CC(=C)[C@H](S)C:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)c([nH])[nH2]:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)c(c)[nH2]:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)c(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=C)c(c)[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
CC(=C)c(c)c:
0 1 0 2 4 0 0 0 0 2 0 0 2 3 4 0 1 2 0 0 1 2 0 0 0 1 1 2 2 0 1 0 0 0 0 0 
CC(=N)C(=O)[O-]:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 
CC(=N)C(C)C:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=N)C=C:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=N)CN:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
CC(=N)CO:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CC(=N)Cc:
0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=N)N(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=N)O[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CC(=N)c(c)[nH2]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=N)c(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=N)c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 2 2 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 
CC(=O)C(=C)C:
1 1 0 0 0 0 0 0 0 0 0 0 1 1 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 
CC(=O)C(=N)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)C(=O)[O-]:
3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 2 0 2 
CC(=O)C(C)(C)C:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
CC(=O)C(C)(C)O:
0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 
CC(=O)C(C)C:
0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 
CC(=O)C(F)(F)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CC(=O)C(O)(O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
CC(=O)C1CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
CC(=O)C=C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)C=N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)CO:
0 2 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 1 1 0 2 2 1 
CC(=O)C[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 
CC(=O)C[SH5]:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)C[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)Cc:
0 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)N(C)C:
33 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 34 30 2 2 2 0 0 0 0 0 0 0 0 0 0 1 0 7 44 
CC(=O)N(C)[O-]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CC(=O)N(C)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 
CC(=O)N(N)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)N(O)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)N(c)C:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 
CC(=O)NN:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CC(=O)NO:
2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CC(=O)N[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)N[SH5]:
6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 10 
CC(=O)N[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CC(=O)Nc:
38 3 1 0 0 0 1 0 0 0 0 0 0 0 2 3 4 34 33 6 0 0 0 1 0 0 0 0 0 0 0 0 0 1 6 38 
CC(=O)O[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 3 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 3 
CC(=O)Oc:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)[C@@H](O)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 2 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
CC(=O)[C@@H]([NH3+])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)[C@@H](c)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)c([nH])[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)c([sH])[nH2+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)c(c)[nH2]:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(=O)c(c)[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 
CC(=O)c(c)c:
7 3 0 0 0 0 0 0 0 0 0 0 0 0 5 6 5 4 7 2 1 0 1 0 0 0 0 0 0 0 0 0 3 3 5 6 
CC(=O)n(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C(=C)c)C:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
CC(C(=O)N)C:
0 0 0 0 1 1 2 0 1 0 1 3 1 3 3 1 1 1 0 0 0 0 3 0 3 2 2 0 1 1 2 0 0 0 0 0 
CC(C(=O)O)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 2 0 0 0 0 0 
CC(C(=O)[O-])C:
3 3 2 0 0 0 0 1 0 2 3 0 2 1 1 1 3 0 0 0 1 0 0 1 2 0 3 1 1 1 0 1 0 2 0 0 
CC(C(=O)c)C:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C(C)(C)C)(O)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C(C)(C)N)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CC(C(C)(C)O)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C(C)C)C:
1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 2 
CC(C(F)(F)F)(O)C:
1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 1 1 
CC(C(F)(F)F)(O)O:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C(F)(F)F)(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
CC(C(F)(F)F)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 
CC(C(O)(C)C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CC(C(O)(O)C)(F)F:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C(S)(c)c)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)(C)S(=O)(=O)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)(C)c([nH])[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
CC(C)(C)c(c)c:
1 1 0 0 0 1 1 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CC(C)(C)n(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
CC(C)(N)c([nH])[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)(N)c(c)c:
0 0 0 0 1 1 2 0 0 1 3 0 3 0 0 0 1 0 0 0 1 0 0 4 0 0 0 2 2 2 0 0 0 1 0 0 
CC(C)(O)c(c)c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 
CC(C)([NH3+])c([nH])[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
CC(C)([NH3+])c(c)c:
1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 0 0 0 
CC(C)([PH4])P(=O)([O-])[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 
CC(C)(c)c(c)c:
0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)C(=O)N:
2 1 1 1 0 0 1 2 7 1 1 0 1 2 1 2 0 0 0 0 2 0 1 1 0 2 2 1 2 1 1 2 0 0 0 1 
CC(C)C(=O)O:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)C(=O)[O-]:
1 0 0 2 2 2 1 1 0 1 0 0 1 1 0 0 1 0 1 0 0 0 3 0 0 0 0 0 0 0 3 1 0 0 0 1 
CC(C)C(=O)c:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 
CC(C)C(C)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
CC(C)C(C)(C)O:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 
CC(C)C(C)C:
3 0 2 0 0 0 0 0 0 0 0 9 4 1 0 0 0 0 0 0 0 0 0 1 3 2 2 0 0 0 0 0 0 0 0 7 
CC(C)C(N)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)C(N)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CC(C)C(O)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
CC(C)C(O)O:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)N=[NH2+]:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)S(=O)(=O)C:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)[C@@H](O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
CC(C)[C@@H]([PH4])N:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)[C@@](O)(c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 1 
CC(C)[C@@]([NH3+])(c)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)[C@](O)(c)C:
1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 
CC(C)[C@]([NH3+])(c)C:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)[NH+]=C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
CC(C)c([nH])[nH2]:
1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(C)c([nH])[oH]:
1 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 1 2 0 0 0 0 0 0 
CC(C)c(c)[nH2]:
0 0 0 0 0 0 0 0 1 1 0 0 0 1 3 0 0 0 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 0 0 
CC(C)c(c)[nH]:
0 0 0 0 0 0 0 0 0 0 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
CC(C)c(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CC(C)c(c)c:
1 0 0 1 1 3 2 2 2 3 4 1 1 0 0 0 0 1 1 1 1 1 4 0 2 3 5 2 3 2 3 4 1 2 0 0 
CC(C)n(c)[nH2]:
0 0 0 0 0 2 5 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 2 0 1 1 0 0 0 
CC(C)n(c)c:
0 0 0 1 0 1 2 3 0 1 1 1 4 10 2 0 1 0 0 0 0 0 1 2 0 1 1 0 3 1 2 0 2 0 0 0 
CC(C1(Cl)CC1)(O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
CC(C1CC1)([NH3+])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
CC(N(c)c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CC(N=C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 
CC(P(=O)([O-])[O-])(F)F:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(P(=O)([O-])[O-])([PH4])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(S(=O)(=O)N)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 
CC(S(=O)(=O)c)C:
0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC([C@@H]([PH4])N)C:
0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 
CC([C@H]([PH4])N)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CC([N+](C)(C)C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 
CC([P@](=O)(O)[O-])([PH4])C:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC([n+](c)c)C:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c([nH])[nH2])(C)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c([nH])[nH2])(c)C:
0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c([nH])[nH2])C:
0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c([nH])[oH])C:
0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c([nH])[sH])(O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c([nH])[sH])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c([sH])[nH2+])(O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
CC(c(c)[nH2])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 0 1 0 4 0 0 0 0 0 
CC(c(c)[nH])(C)C:
0 1 0 0 0 0 1 0 0 0 0 0 2 3 1 0 0 1 0 1 0 0 1 0 2 3 0 0 1 1 0 1 0 0 0 0 
CC(c(c)[nH])(F)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
CC(c(c)[nH])(O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c(c)[nH])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 
CC(c(c)[oH])(C)C:
0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c(c)[oH])(O)C:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c(c)[oH])C:
0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 
CC(c(c)[sH])(C)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CC(c(c)[sH])(O)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c(c)[sH])(O)O:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c(c)[sH])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
CC(c(c)c)(C)C:
0 0 0 2 1 2 1 0 0 0 2 2 1 0 0 0 1 3 1 0 1 0 1 6 4 0 1 0 1 0 1 1 0 0 1 1 
CC(c(c)c)(F)F:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 
CC(c(c)c)(N)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
CC(c(c)c)(O)C:
0 0 0 0 2 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 1 0 0 2 0 2 0 0 0 0 0 0 0 0 
CC(c(c)c)([NH3+])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(c(c)c)(c)C:
0 1 0 1 0 0 0 0 0 0 0 0 1 0 3 0 0 0 1 0 0 0 0 0 0 2 0 0 0 0 0 1 5 0 1 0 
CC(c(c)c)C:
0 1 2 2 6 3 2 2 0 3 2 1 0 1 0 0 0 0 0 0 0 0 3 2 5 1 2 5 1 4 3 4 0 2 1 0 
CC(n(c)[nH2])(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 
CC(n(c)[nH2])C:
0 0 2 1 0 3 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(n(c)c)(C)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC(n(c)c)C:
0 0 0 0 0 5 2 2 1 0 0 2 1 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 2 0 1 0 1 0 0 0 
CC1(CC1)n(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
CCC(=C)C:
0 1 0 0 1 2 1 3 5 3 0 0 1 0 1 0 1 3 1 0 0 0 0 1 0 2 1 2 1 2 3 0 1 0 0 0 
CCC(=C)O:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCC(=C)S:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
CCC(=C)[SH5]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
CCC(=C)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 0 0 1 0 1 0 0 0 0 
CCC(=N)C:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCC(=N)S:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCC(=O)C:
2 2 0 1 0 0 1 0 1 0 1 0 0 0 1 0 0 1 2 0 1 0 1 1 1 0 0 1 0 1 1 2 0 0 1 2 
CCC(=O)N:
7 4 2 1 2 4 6 10 6 5 10 11 6 4 7 11 5 6 12 2 3 3 3 8 5 10 8 5 3 6 6 3 1 5 6 11 
CCC(=O)O:
1 0 0 0 1 0 0 0 0 1 0 0 1 0 1 1 2 0 3 0 0 2 1 1 0 0 0 0 0 2 0 1 1 0 1 3 
CCC(=O)c:
1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 1 2 3 0 0 0 1 2 0 0 0 0 0 0 0 1 0 0 
CCC(=[NH2+])N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
CCC(C)(C)C:
2 2 0 0 0 0 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 0 1 4 3 1 0 0 0 0 0 0 1 0 0 4 
CCC(C)(C)N:
0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 
CCC(C)(C)O:
3 2 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 2 
CCC(C)(C)c:
0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 
CCC(C)C:
32 13 10 4 2 1 0 3 2 2 11 24 6 6 1 0 0 0 0 0 0 1 5 25 24 7 7 0 3 1 2 2 2 5 15 21 
CCC(F)(F)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
CCC(F)(F)F:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 1 
CCC(N)(C)C:
0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
CCC(O)(C)C:
6 1 0 0 0 0 0 1 0 1 1 6 5 2 0 1 0 0 0 1 0 0 1 5 3 1 0 1 0 0 0 0 0 0 2 3 
CCC(O)(O)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 
CCC([NH3+])(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
CCC([PH4])(F)F:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCC([PH4])([PH4])O:
3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
CCC([SH5])(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCC(c)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
CCC(c)(c)C:
0 0 0 0 0 0 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 
CCC(c)c:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 
CCC1CC1:
1 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 0 
CCC=C:
3 1 8 3 7 4 4 1 2 0 1 0 1 0 0 1 0 1 0 0 0 0 0 0 1 0 0 3 4 3 3 5 4 1 2 6 
CCC=O:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CCCC:
178 103 37 30 18 10 16 10 10 20 44 37 13 4 0 1 0 2 1 0 2 1 10 21 24 30 19 15 6 9 5 19 22 41 98 198 
CCCCl:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCCF:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCCN:
13 6 5 2 2 0 1 2 3 9 9 9 2 6 2 1 0 0 0 0 0 2 4 10 10 11 3 4 2 0 0 1 5 7 10 15 
CCCO:
3 4 9 1 0 3 3 1 3 6 3 8 8 4 2 1 0 1 1 0 1 3 4 7 12 8 2 4 2 1 2 4 3 5 4 14 
CCCS:
6 0 2 1 0 1 0 0 0 1 0 2 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 1 0 1 2 8 
CCC[NH3+]:
21 11 6 7 4 2 1 0 0 1 4 5 3 1 0 2 0 0 0 0 0 1 1 1 2 2 2 3 4 0 2 2 0 10 14 23 
CCC[PH4]:
3 0 1 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 3 2 
CCC[SH2+]:
0 0 1 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCC[SH5]:
6 1 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 2 
CCC[nH2]:
8 0 3 0 0 0 0 0 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 1 2 2 0 1 0 6 9 
CCC[nH3+]:
2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 
CCCc:
24 24 7 1 1 0 2 0 0 2 5 7 3 0 0 1 2 0 0 0 1 0 3 5 5 6 4 2 1 0 1 1 2 5 16 26 
CCN(C)C:
0 1 3 0 0 1 4 3 6 7 4 2 0 0 0 0 0 0 0 0 0 0 1 1 3 1 6 4 5 6 2 3 1 0 2 2 
CCN(C)[O-]:
0 0 0 0 1 0 0 2 2 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 2 2 1 0 0 0 0 0 0 0 0 0 
CCN(C)[SH5]:
0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
CCN(C)c:
0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 1 2 1 0 0 0 0 0 
CCN(N)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
CCN(O)C:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCN([NH3+])C:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCN([SH5])C:
0 0 4 7 3 0 9 9 4 1 1 0 0 0 0 0 0 0 0 0 0 0 2 2 1 10 9 2 2 10 7 0 1 0 0 0 
CCN([SH5])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
CCN(c)C:
0 0 0 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 3 0 1 0 0 1 0 0 0 
CCN(c)c:
0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 0 3 0 1 0 0 0 0 0 0 0 
CCN=C:
0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCN=[NH2+]:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCNO:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
CCN[NH3+]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CCN[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CCN[SH5]:
2 2 2 0 0 1 2 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 1 3 4 4 1 0 0 0 2 5 4 
CCNc:
6 5 1 0 1 2 2 3 9 3 7 1 0 0 0 0 0 0 0 0 0 0 0 0 2 4 9 8 6 0 3 0 1 3 6 7 
CCON:
2 1 1 2 0 0 0 0 1 2 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 2 0 1 
CCO[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
CCO[PH4]:
43 33 17 23 17 20 6 5 2 4 1 4 3 0 0 0 0 0 0 0 0 0 1 0 0 1 1 4 11 2 5 5 10 18 28 29 
CCO[SH5]:
2 7 2 0 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 1 1 1 0 2 2 0 
CCOc:
43 27 6 2 5 1 1 1 2 4 7 3 0 0 0 0 0 0 0 0 0 0 1 0 0 7 3 2 1 2 2 5 14 19 35 37 
CCP(=O)(C)C:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCP(=O)([O-])[O-]:
1 2 2 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 0 0 2 1 3 1 0 0 0 0 0 0 0 1 2 1 
CCS(=O)(=O)C:
1 2 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 
CCS(=O)(=O)N:
0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 1 1 0 1 0 0 0 0 0 2 0 
CCS(=O)(=O)[O-]:
2 0 1 0 0 1 0 0 1 0 0 5 0 0 0 0 0 0 0 0 0 0 0 5 1 0 0 0 0 0 0 0 0 0 1 0 
CCS(=O)(=O)c:
1 0 0 0 0 0 0 0 0 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 
CCSO:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
CCS[PH4]:
0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCSc:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 3 1 2 1 0 0 0 1 0 0 0 0 
CC[C@@H](C)N:
2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 
CC[C@@H](C)O:
12 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 
CC[C@@H](C)S:
2 0 0 0 0 1 0 0 0 1 2 0 1 0 0 0 0 0 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 
CC[C@@H](C)[NH3+]:
0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 
CC[C@@H](C)[SH3]:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC[C@@H](C)[nH2]:
0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC[C@@H](N)C:
4 1 0 1 0 0 0 0 0 1 3 1 3 0 0 0 0 0 0 1 0 0 1 2 0 0 0 1 0 1 0 0 0 3 1 2 
CC[C@@H](N)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
CC[C@@H](O)C:
4 3 4 0 1 0 0 0 0 0 1 0 0 2 0 0 0 0 0 1 0 0 1 1 8 2 3 1 1 0 0 0 0 0 2 5 
CC[C@@H](O)c:
0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 
CC[C@@H](S)c:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC[C@@H]([NH3+])C:
2 0 0 0 0 0 0 0 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 2 3 4 0 0 0 0 1 0 0 0 1 2 
CC[C@@H]([NH3+])[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
CC[C@@H]([NH3+])c:
1 0 0 0 0 0 0 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CC[C@@H]([PH4])N:
0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 
CC[C@@H]([nH2])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CC[C@@H](c)C:
2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 
CC[C@@H](c)N:
0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CC[C@@H](c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CC[C@@](C)(c)O:
0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC[C@@](O)(c)C:
1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CC[C@H](C)N:
0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 2 0 1 1 0 0 0 0 0 0 0 0 0 0 
CC[C@H](C)O:
3 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 0 0 0 0 1 0 
CC[C@H](C)S:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
CC[C@H](C)[NH3+]:
1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC[C@H](C)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CC[C@H](N)C:
10 1 1 0 2 2 2 1 1 1 5 11 11 1 0 2 0 0 0 0 1 0 4 6 16 6 1 1 1 0 0 0 1 3 8 5 
CC[C@H](N)c:
0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 
CC[C@H](O)C:
1 2 3 1 0 0 0 0 0 1 4 3 3 1 0 0 0 0 1 0 0 0 0 1 2 7 5 0 0 1 1 0 0 3 6 3 
CC[C@H](O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CC[C@H]([NH3+])C:
19 10 5 0 0 0 0 1 2 1 7 10 6 2 1 0 1 0 0 0 1 0 0 3 5 5 4 4 0 0 0 0 0 2 9 17 
CC[C@H]([NH3+])[PH4]:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC[C@H]([NH3+])c:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
CC[C@H]([PH4])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 
CC[C@H]([nH2])C:
0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC[C@H](c)C:
1 1 0 0 1 0 0 0 0 0 1 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 
CC[C@H](c)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
CC[C@](C)(c)O:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC[C@](O)(c)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
CC[N+](=C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
CC[N+](C)(C)C:
0 1 1 0 0 0 0 0 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 
CC[N+](N)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CC[NH+](C)C:
12 14 6 3 2 3 2 6 9 9 7 10 7 3 1 3 0 0 1 0 1 1 6 6 11 10 4 4 1 2 1 5 4 6 14 4 
CC[NH+]=C:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 
CC[P@@](=O)(C)[O-]:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 1 0 0 0 0 0 2 1 0 0 
CC[P@](=O)(C)[O-]:
2 0 0 0 0 0 1 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 3 3 0 2 3 0 
CC[S+](C)C:
2 1 0 0 0 0 0 0 2 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CC[S@@](=O)(=N)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC[S@](=O)(=N)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CC[S@](=O)c:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CC[n+](c)c:
0 0 0 0 0 0 0 0 2 1 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 3 0 1 0 0 0 0 2 0 0 0 
CCc([nH])[nH2]:
0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 1 0 1 0 2 0 1 1 1 1 3 1 1 2 1 1 1 1 0 0 0 
CCc([nH])[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCc([nH])[sH]:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 
CCc(c)[nH2+]:
0 0 0 0 0 0 2 1 2 2 2 0 0 0 0 0 0 1 0 0 0 0 0 1 0 1 6 1 4 1 3 0 0 0 0 0 
CCc(c)[nH2]:
1 0 1 2 2 2 2 5 4 5 2 1 0 0 1 1 1 0 2 0 1 2 2 2 1 6 3 1 2 0 2 0 0 0 0 0 
CCc(c)[nH3+]:
0 0 1 1 1 3 0 0 2 2 1 1 0 0 0 0 0 0 1 1 0 1 0 1 2 0 0 1 3 1 1 2 2 0 0 0 
CCc(c)[nH]:
1 0 0 0 1 0 0 0 0 1 3 1 1 0 0 0 0 0 0 1 0 0 0 3 1 2 0 0 3 0 0 0 0 1 0 1 
CCc(c)[oH]:
0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCc(c)[sH]:
0 0 0 1 0 3 1 1 1 1 3 4 1 0 1 1 0 1 0 0 2 0 1 2 1 3 3 1 1 1 1 0 0 0 0 1 
CCc(c)c:
4 2 1 2 9 15 32 43 47 45 50 33 15 16 8 2 3 3 5 0 4 6 12 13 22 32 46 63 46 27 24 10 8 5 6 2 
CCn([nH2])[nH2]:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CCn(c)[nH2]:
0 0 0 1 0 2 3 2 4 3 1 2 1 0 1 0 0 0 0 0 0 2 0 1 3 4 4 3 0 2 0 1 0 0 0 0 
CCn(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CCn(c)c:
1 1 0 2 0 1 1 8 11 13 13 4 2 0 1 1 0 0 0 0 0 0 0 1 4 12 15 8 7 3 1 1 0 0 0 1 
CN(C(=O)N)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(C(=O)O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(C(=O)[nH2])C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(C(=O)c)C:
1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 2 2 5 6 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 3 3 
CN(C(=S)c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(C(=[NH2+])N)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
CN(C(C)C)C:
0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 
CN(C(C)C)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 
CN(C(C)C)[SH5]:
0 0 0 0 1 0 0 1 1 0 2 1 0 0 0 0 0 0 0 0 0 0 3 3 0 0 1 1 1 0 1 0 0 0 0 0 
CN(C(C)C)c:
0 0 0 0 0 0 1 0 0 1 1 1 0 2 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 
CN(C)C(=N)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(C)C(=O)N:
1 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 2 6 1 1 0 0 0 0 0 0 0 0 0 0 0 0 3 0 3 
CN(C)C(=O)O:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 
CN(C)C(=O)c:
10 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 10 7 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 16 
CN(C)C(=S)N:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(C)C(=S)[S-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CN(C)C(=S)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CN(C)C(=[NH2+])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CN(C)C(=[NH2+])N:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(C)C(C)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
CN(C)C(C)C:
0 0 0 1 0 3 0 2 1 3 1 2 3 5 3 0 0 0 0 0 0 1 0 0 1 3 1 1 0 1 1 0 0 0 0 0 
CN(C)S(=O)(=O)C:
1 0 1 0 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 0 2 0 1 1 0 0 0 0 0 0 2 0 0 0 0 0 
CN(C)S(=O)(=O)N:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
CN(C)S(=O)(=O)c:
1 1 0 0 0 1 0 0 1 0 0 0 2 1 0 0 1 0 0 1 0 1 0 1 5 1 1 1 1 0 0 1 2 0 1 1 
CN(C)[C@@H](C)O:
0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 0 1 0 0 0 0 0 0 0 
CN(C)[C@@H](c)C:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 
CN(C)[C@H](c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
CN(C)c([nH])[nH2]:
2 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 5 2 1 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 3 
CN(C)c([nH])[sH]:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 
CN(C)c(c)[nH2]:
2 1 0 1 0 3 2 0 0 0 0 0 2 1 0 2 3 5 1 4 0 0 0 0 1 1 0 0 0 0 0 0 1 0 4 8 
CN(C)c(c)[nH3+]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(C)c(c)[nH]:
4 2 3 0 1 1 0 0 0 0 0 1 0 2 0 1 1 6 2 1 3 0 0 0 0 0 0 0 1 0 0 1 0 6 3 4 
CN(C)c(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(C)c(c)c:
5 2 4 5 0 7 3 0 3 1 5 3 3 4 3 3 3 7 8 7 5 3 1 5 6 3 4 1 4 2 6 3 0 2 4 3 
CN(C1(C)CC1)C:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(C1CC1)C:
0 0 0 2 0 2 0 0 0 1 0 2 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
CN(Cc)[SH5]:
1 0 0 0 2 1 3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 0 0 0 1 1 0 0 
CN(N(C)C)c:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(N)c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
CN(S(=O)(=O)C)c:
0 0 0 0 1 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 
CN(S(=O)(=O)N)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(S(=O)(=O)c)C:
4 4 5 0 0 1 0 0 0 5 2 4 9 5 4 1 0 0 0 0 2 1 1 0 0 3 4 1 0 0 0 0 0 0 3 1 
CN(S(=O)(=O)c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 2 0 0 0 0 0 1 
CN([C@@H](c)C)C:
0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN([N+](C)(C)C)C:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN([SH5])c(c)c:
0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
CN(c([nH])[nH2])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(c([nH])[sH])C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(c(c)[nH2])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 
CN(c(c)[nH2])[SH5]:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(c(c)[nH2])c:
0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CN(c(c)[nH3+])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(c(c)[nH])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(c(c)[nH])[SH5]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
CN(c(c)[nH])c:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(c(c)[sH])C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(c(c)c)C:
3 0 0 0 0 0 0 1 4 3 1 0 1 0 0 0 1 4 3 1 2 2 0 2 0 2 4 0 4 0 1 0 0 0 0 4 
CN(c(c)c)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
CN(c(c)c)[SH5]:
0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 0 0 0 
CN(c(c)c)c:
0 0 0 1 2 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 1 2 1 0 0 2 3 0 0 0 0 0 0 
CN(c)C(=O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(c)C(=O)O:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(c)C(C)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
CN(c)C1CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
CN(c)C=O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CN(c)S(=O)(=O)c:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(c)[C@@H](C)O:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN(c)c(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CN(c)c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 
CNC(=C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
CNC(=N)C:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CNC(=N)N:
3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
CNC(=N)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CNC(=N)S:
2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CNC(=N)c:
3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CNC(=O)C:
109 7 4 0 0 0 0 0 0 1 0 0 0 0 0 0 7 81 75 6 0 0 0 0 0 0 0 0 0 0 0 0 1 0 14 149 
CNC(=O)N:
15 2 2 1 0 0 0 0 0 0 0 0 0 0 0 1 2 16 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 16 
CNC(=O)O:
10 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 12 15 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 5 
CNC(=O)c:
88 12 2 1 1 0 0 0 0 0 1 0 0 0 0 1 5 59 50 13 2 0 0 1 0 0 0 0 0 1 0 0 1 3 6 84 
CNC(=S)N:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
CNC(=[NH2+])C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CNC(=[NH2+])N:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CNC(=[NH2+])c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CNC(C)(C)C:
1 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 1 1 1 0 1 1 0 0 0 0 0 0 0 0 
CNC(C)(C)c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CNC(C)C:
6 13 10 17 17 24 35 46 22 17 10 14 12 1 0 0 0 0 0 0 0 0 1 4 9 10 10 15 13 24 22 32 15 14 7 9 
CNC(O)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
CNC(c)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CNC(c)c:
0 0 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
CNC1(C)CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CNC1(c)CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CNC1CC1:
0 0 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 2 0 1 0 1 
CNC=C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
CNC=O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CNCC:
9 10 3 6 7 5 11 12 13 11 3 3 0 1 0 0 0 0 1 0 0 1 0 0 4 7 13 19 18 15 8 6 5 10 15 15 
CNCO:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CNC[PH4]:
1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 
CNCc:
7 4 2 4 2 1 3 9 15 10 10 2 1 0 0 0 0 0 0 1 0 0 0 0 2 8 10 9 19 20 4 2 1 2 5 1 
CNN(C)C:
0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
CNN=C:
11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9 
CNNC:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CNN[SH5]:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CNP(=O)(N)N:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CNP(=O)(O)O:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CNS(=O)(=O)C:
4 2 0 1 0 0 0 0 0 0 1 1 0 3 0 0 0 0 1 1 0 0 0 2 1 0 3 3 2 0 1 1 0 0 1 1 
CNS(=O)(=O)N:
1 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 0 0 2 0 
CNS(=O)(=O)O:
0 0 1 0 0 0 0 0 0 0 0 3 5 0 0 0 0 0 0 0 0 0 0 5 0 0 1 0 0 0 0 0 0 0 0 2 
CNS(=O)(=O)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
CNS(=O)(=O)c:
5 3 1 1 0 1 0 1 1 4 0 5 3 7 2 0 0 0 0 0 1 5 2 4 10 3 3 1 0 0 0 1 0 0 4 6 
CN[C@@H](C)O:
0 0 0 0 0 0 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 4 9 3 0 1 0 
CN[C@@H](C)c:
1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN[C@@H](N)C:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN[C@@H](c)C:
0 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 2 0 0 0 0 0 1 0 0 
CN[C@@H](c)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
CN[C@H](C)O:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN[C@H](C)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CN[C@H](C)c:
0 0 0 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 1 0 1 1 0 0 
CN[C@H](N)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CN[C@H]([PH4])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 2 2 0 0 0 0 0 
CN[C@H](c)C:
0 0 2 1 1 0 2 1 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 1 2 1 0 
CN[N+](C)(C)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CN[P@@](=O)(C)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 
CN[P@](=O)(C)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 1 1 
CNc([nH2])[nH2+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CNc([nH])[nH2]:
12 7 1 0 0 0 0 0 1 0 0 0 0 0 0 2 2 9 17 7 1 1 0 0 0 0 0 0 0 1 0 0 0 0 1 14 
CNc([nH])[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CNc([nH])[sH]:
6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 6 4 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 
CNc(c)[nH2+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CNc(c)[nH2]:
13 3 3 5 0 0 0 0 0 1 0 0 0 0 5 0 2 14 17 4 9 6 0 0 0 0 1 0 0 0 1 0 2 1 9 6 
CNc(c)[nH3+]:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CNc(c)[nH]:
13 7 3 0 0 0 1 0 0 0 0 0 1 0 0 1 2 11 16 5 3 0 0 0 0 0 0 0 0 0 0 1 0 4 8 17 
CNc(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 
CNc(c)[sH]:
1 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 2 2 2 0 0 0 1 0 2 0 0 1 0 0 0 0 0 0 0 
CNc(c)c:
34 27 22 21 13 10 5 5 3 2 4 8 3 7 6 5 19 35 44 26 13 19 12 9 11 5 1 1 3 9 7 12 15 21 25 41 
CNn(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
COC(=C)C:
0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 
COC(=O)C:
11 2 1 1 0 0 0 0 0 0 1 0 0 1 0 2 6 4 9 5 0 0 0 0 0 0 0 0 0 0 0 1 0 2 1 15 
COC(=O)N:
8 3 2 0 0 0 0 0 0 0 0 0 0 0 1 1 7 9 6 4 1 1 0 0 0 0 0 0 0 0 0 1 1 1 10 13 
COC(=O)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
COC(=O)c:
12 1 3 0 0 0 0 0 0 1 0 1 0 1 1 3 2 4 3 2 1 0 1 0 1 0 0 0 0 0 1 0 0 0 3 6 
COC(C)(C)C:
3 3 0 0 0 0 0 0 0 0 2 1 1 2 0 0 0 0 1 0 0 1 4 4 0 0 1 0 0 0 0 0 0 0 1 5 
COC(C)(C)O:
0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
COC(C)C:
10 9 7 8 9 6 6 1 1 11 6 4 4 0 0 0 0 0 0 0 1 1 0 1 4 7 12 4 10 5 10 12 16 6 4 8 
COC(F)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
COC(N)(C)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
COC(c)(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 
COC=C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
COCC:
31 19 13 4 2 8 1 3 5 5 4 1 0 0 0 0 1 0 0 1 0 0 0 1 1 1 1 4 4 8 3 8 5 14 12 28 
COCO:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
COC[PH4]:
0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
COC[nH2]:
0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
COCc:
4 1 1 1 1 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 2 3 2 0 2 1 1 1 4 4 
CON(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
CON=C:
2 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 2 
CONC:
1 0 1 1 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 2 0 0 1 0 0 
COP(=O)([O-])[O-]:
15 10 2 2 0 3 1 1 2 4 8 14 16 6 2 2 1 0 4 1 1 5 8 13 11 9 7 2 2 1 2 1 2 2 12 13 
COP(=S)([O-])[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
COS(=O)(=O)N:
4 0 0 0 0 0 0 0 0 1 1 1 3 0 0 0 0 0 0 0 0 0 1 3 6 2 0 1 1 0 0 0 0 0 0 1 
COS(=O)(=O)[O-]:
1 0 0 0 0 0 0 0 0 1 0 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CO[C@@H](C)O:
3 0 1 0 0 0 1 1 2 2 4 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 1 5 9 7 
CO[C@@H](C)c:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 
CO[C@@H](Cl)C:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CO[C@@H]([PH4])O:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CO[C@@H](c)C:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 0 0 0 0 1 0 0 0 0 
CO[C@@H](c)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CO[C@H](C)O:
2 4 7 9 5 2 3 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 3 2 3 1 0 0 0 0 0 0 3 5 
CO[C@H]([PH4])O:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CO[C@H](c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 
CO[P@@](=O)(C)[O-]:
1 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
CO[P@@](=O)(O)C:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CO[P@@](=O)(O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 
CO[P@](=O)(C)[O-]:
1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 1 0 
CO[P@](=O)(O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
CO[P@](=O)(O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 
COc([nH])[nH2]:
0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 2 1 4 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
COc([nH])[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
COc(c)[nH2]:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 2 2 6 
COc(c)[nH]:
3 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 3 0 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 
COc(c)[sH]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
COc(c)c:
72 47 37 17 12 4 7 6 21 6 10 5 4 10 17 19 46 82 85 60 24 21 8 9 4 7 18 9 9 9 10 12 12 26 41 98 
CS(=O)(=O)C(C)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 2 
CSC(=C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CSC(=N)N:
3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CSC(=O)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CSC(C)C:
0 1 2 0 0 1 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 
CSC(c)(c)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CSC(c)(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
CSCC:
7 0 2 3 2 0 3 2 2 8 5 2 2 1 1 0 0 0 0 0 0 0 0 1 1 6 1 2 2 3 0 0 1 2 3 4 
CSCc:
0 0 1 0 0 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 2 3 0 0 0 0 0 0 0 0 1 0 
CS[C@@H](C)O:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 2 
CS[C@@H](c)C:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CS[C@H](C)O:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 
CS[C@H]([PH4])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
CSc([nH2])[nH2+]:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CSc([nH])[nH2]:
5 0 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 0 
CSc([nH])[oH]:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CSc(c)[nH2]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CSc(c)[nH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
CSc(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
CSc(c)[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
CSc(c)c:
0 5 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C(=O)N)O:
0 0 0 0 0 1 1 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 2 2 3 1 0 1 1 0 0 0 0 0 
C[C@@H](C(=O)N)[NH3+]:
0 0 0 0 0 0 1 0 1 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 2 0 1 
C[C@@H](C(=O)N)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 1 0 0 0 0 
C[C@@H](C(=O)N)c:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 
C[C@@H](C(=O)O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 
C[C@@H](C(=O)O)[NH3+]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C(C)(C)C)O:
0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6 2 0 1 0 0 0 0 0 0 0 0 0 
C[C@@H](C(C)(C)C)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C(C)(C)O)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C(C)C)N:
0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 2 0 3 1 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C(C)C)O:
0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H](C(C)C)[NH3+]:
0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C(C)C)[nH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H](C(C)C)c:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C(F)(F)F)O:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C(F)(F)F)[nH2]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C(O)(O)C)N:
0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H](C(O)(O)C)O:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C1(C)CC1)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
C[C@@H](C1CC1)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
C[C@@H](C=C)O:
0 0 1 0 1 3 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 
C[C@@H](C=O)N:
1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](CF)O:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](CN)O:
0 1 2 0 0 0 0 0 0 0 6 7 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 17 3 
C[C@@H](CN)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 
C[C@@H](CN)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H](CO)N:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 1 0 0 0 0 0 0 0 0 4 
C[C@@H](CO)[NH3+]:
0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 5 3 3 1 0 0 0 0 0 0 0 0 2 
C[C@@H](CO)[SH2+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](CO)[nH2]:
0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 6 1 0 0 0 0 0 0 0 0 0 0 
C[C@@H](CS)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@@H](CS)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](CS)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@@H](C[NH3+])N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@@H](C[NH3+])O:
2 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 2 0 5 1 0 0 0 0 0 0 0 1 0 5 13 
C[C@@H](C[NH3+])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H](C[PH4])c:
0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C[SH2+])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 
C[C@@H](C[SH5])N:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C[SH5])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
C[C@@H](C[nH2])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](Cc)N:
4 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 2 6 3 0 0 0 0 1 0 0 0 0 3 
C[C@@H](Cc)O:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
C[C@@H](N)C(C)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 0 
C[C@@H](N)C(C)C:
0 0 0 0 0 0 0 0 0 0 0 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](N)C=O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](N)CO:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](N)Cc:
3 1 0 0 0 0 0 0 0 0 1 2 0 2 0 0 0 0 0 0 0 0 1 0 3 1 0 0 0 0 0 0 0 0 3 0 
C[C@@H](N)c([nH])[sH]:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
C[C@@H](N)c(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](N)c(c)[sH]:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](N)c(c)c:
0 0 0 0 2 0 0 0 0 1 1 3 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 0 3 0 0 0 0 0 0 
C[C@@H](N[SH5])[PH4]:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](N[SH5])c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 
C[C@@H](O)C(=C)S:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
C[C@@H](O)C(=O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](O)C(C)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](O)C(C)(C)O:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](O)C(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](O)C(F)(F)F:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](O)C=C:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](O)CN:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](O)C[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 
C[C@@H](O)Cc:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@@H](O)Nc:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H](O)O[PH4]:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 
C[C@@H](O)Oc:
1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 2 1 
C[C@@H](O)Sc:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
C[C@@H](O)[C@H](O)C:
3 0 0 0 0 0 0 0 0 0 0 2 2 3 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 5 
C[C@@H](O)[C@H]([PH4])F:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](O)[n+](c)c:
0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](O)c(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](O)c(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
C[C@@H](O)c(c)c:
0 1 0 0 0 1 1 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 2 2 0 1 0 0 2 1 0 0 0 
C[C@@H](O)n(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 0 0 0 0 
C[C@@H](O)n(c)c:
1 7 8 5 7 9 11 12 7 3 3 6 10 6 1 1 2 0 4 8 8 8 9 10 27 16 17 20 17 8 11 9 4 0 3 7 
C[C@@H](O[PH4])c:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](P(=O)([O-])[O-])N:
0 1 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 2 1 0 
C[C@@H](P(=O)([O-])[O-])[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
C[C@@H](P(=O)([O-])[O-])[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H](S)Cc:
0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](S)c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
C[C@@H]([C@@H](N)C)Cl:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([C@@H](N)C)O:
1 1 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([C@@H](O)C)O:
2 2 1 0 0 0 0 0 0 0 0 0 1 5 0 0 0 0 0 0 0 0 2 6 2 2 2 0 0 0 0 0 0 0 0 1 
C[C@@H]([C@@H](O)C)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([C@H](C)N)O:
0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([C@H](C)O)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([C@H](N)C)O:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@@H]([C@H](N)C)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([C@H](O)C)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H]([NH3+])C(=O)N:
0 0 0 0 0 1 0 1 1 2 2 1 0 0 0 0 0 0 0 0 0 1 7 8 0 0 1 1 0 2 0 0 0 0 1 0 
C[C@@H]([NH3+])C(=O)O:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([NH3+])C(C)C:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([NH3+])CO:
0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 1 
C[C@@H]([NH3+])CS:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H]([NH3+])C[SH5]:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([NH3+])C[nH2]:
1 0 0 0 0 0 0 0 0 0 2 1 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@@H]([NH3+])Cc:
4 0 1 0 0 0 0 0 0 3 3 11 3 1 0 0 0 0 0 0 0 0 0 5 0 1 1 0 0 0 0 1 1 0 2 5 
C[C@@H]([NH3+])[C@@H](O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H]([NH3+])c(c)c:
1 0 2 0 0 0 1 2 0 0 0 1 0 0 0 0 0 0 0 0 3 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
C[C@@H]([P@@](=O)(C)[O-])N:
3 0 0 0 0 0 0 0 0 0 1 5 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([P@@](=O)(C)[O-])[NH3+]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([P@](=O)(C)[O-])[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([P@](=O)(C)[O-])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([SH5])[C@H]([nH2])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H]([nH2])CO:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H]([nH2])c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
C[C@@H]([nH3+])CN:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](c([nH])[nH2])N:
0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 
C[C@@H](c([nH])[nH2])[NH3+]:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](c(c)[nH])N:
0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](c(c)c)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
C[C@@H](c(c)c)N:
0 0 0 1 2 0 2 2 0 2 0 1 1 1 2 0 0 1 0 0 0 0 0 0 4 3 1 1 0 1 1 2 1 0 0 0 
C[C@@H](c(c)c)O:
1 0 0 0 1 0 0 0 0 0 0 0 2 1 0 1 0 0 0 0 0 0 0 1 1 1 2 0 0 0 0 0 1 1 0 0 
C[C@@H](c(c)c)[NH3+]:
0 1 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 
C[C@@H](c(c)c)[PH4]:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 
C[C@@H](c(c)c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 
C[C@@H](c(c)c)c:
0 0 0 1 0 0 0 0 0 0 2 0 0 0 1 0 1 0 0 0 0 2 1 1 0 0 1 1 1 1 0 0 1 0 0 0 
C[C@@H](c)C(=O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@@H](c)C(=O)O:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](c)c(c)c:
0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@H](n(c)c)c:
0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
C[C@@](C(F)(F)F)(O)c:
0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@](P(=O)([O-])[O-])([PH4])F:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@](P(=O)([O-])[O-])([PH4])O:
4 1 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 
C[C@@]([NH3+])(c(c)[nH2])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@](c([nH])[nH2])(F)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@@](c([nH])[sH])(O)c:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@](c([sH])[nH2+])([PH4])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
C[C@@](c(c)c)(O)c:
1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@](c(c)c)(S)c:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@](c(c)c)([NH3+])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@](c)(N)CF:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@@](c)(N)c(c)c:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@](c)(O)c(c)c:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@@](c)([NH3+])c(c)c:
0 0 1 2 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 0 1 1 0 2 0 0 0 
C[C@H](C(=O)N)O:
0 0 2 1 1 2 0 0 4 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 2 3 0 0 0 0 0 0 1 0 0 
C[C@H](C(=O)N)[NH3+]:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C(=O)N)c:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C(=O)O)[NH3+]:
0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C(C)(C)C)N:
1 0 0 0 0 0 0 0 0 0 0 5 3 0 0 0 0 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 1 1 
C[C@H](C(C)(C)C)O:
1 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C(C)C)N:
2 1 0 0 0 0 0 0 0 0 2 2 4 1 0 0 0 0 0 0 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 5 
C[C@H](C(C)C)O:
0 0 1 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 3 
C[C@H](C(C)C)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 0 1 0 0 0 
C[C@H](C(C)C)[nH2]:
0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C(C)C)c:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
C[C@H](C(F)(F)F)O:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C1CC1)N:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C1CC1)[NH3+]:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C=C)O:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C=O)O:
0 0 2 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@H](CF)[NH3+]:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](CN)O:
0 0 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](CN)c:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@H](CO)N:
1 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 0 0 0 0 1 0 2 0 2 0 1 0 0 0 1 0 0 1 0 
C[C@H](CO)[NH3+]:
1 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 1 
C[C@H](CS)N:
1 2 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1 0 1 0 
C[C@H](CS)O:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C[NH3+])O:
2 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
C[C@H](C[NH3+])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C[SH3])N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@H](C[SH5])N:
0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C[SH5])O:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C[nH2])N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](C[nH2])O:
0 0 0 0 1 0 0 0 0 0 1 2 0 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 1 1 
C[C@H](Cc)Cl:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@H](Cc)N:
18 4 0 0 0 0 0 0 0 2 4 10 22 7 0 0 0 1 0 0 0 1 1 2 4 1 0 0 0 0 0 0 0 0 4 17 
C[C@H](Cc)O:
1 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 
C[C@H](Cc)S:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](Cc)[NH3+]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@H](N)C(=O)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@H](N)C(C)(O)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@H](N)C(C)C:
0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](N)C(F)(F)F:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](N)C1CC1:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](N)C=C:
0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](N)CO:
1 0 1 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 0 0 0 0 1 0 
C[C@H](N)C[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 2 
C[C@H](N)Cc:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](N)c([nH])[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 
C[C@H](N)c([nH])[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
C[C@H](N)c([nH])[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
C[C@H](N)c(c)[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
C[C@H](N)c(c)c:
0 0 0 0 0 0 1 0 0 0 1 1 0 0 1 0 0 0 0 0 1 0 0 0 2 2 1 0 0 1 0 2 1 0 1 0 
C[C@H](N[SH5])[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 
C[C@H](O)C(=O)N:
0 0 0 0 0 0 0 0 1 2 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 
C[C@H](O)C(C)C:
1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](O)C(F)(F)F:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](O)C=C:
0 1 0 3 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
C[C@H](O)CF:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](O)CN:
1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 
C[C@H](O)CS:
1 0 0 0 0 0 0 0 1 0 1 3 1 0 0 0 0 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 1 1 1 2 
C[C@H](O)C[NH3+]:
4 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 1 
C[C@H](O)C[PH4]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](O)C[SH2+]:
0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
C[C@H](O)Nc:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](O)O[PH4]:
0 2 2 4 4 4 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 1 2 2 0 0 0 0 0 0 0 
C[C@H](O)Oc:
2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](O)[C@@H](O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](O)[C@H](N)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@H](O)[C@H](O)C:
1 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@H](O)c(c)c:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 0 1 0 0 0 2 0 0 0 0 
C[C@H](O)n(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
C[C@H](O)n(c)c:
3 2 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 2 1 
C[C@H](P(=O)([O-])[O-])F:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](P(=O)([O-])[O-])N:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](P(=O)([O-])[O-])[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](P(=O)([O-])[O-])c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@H]([C@@H](C)N)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H]([C@@H](N)C)O:
8 2 0 0 0 0 0 0 0 1 6 10 0 0 0 0 0 0 0 0 0 0 0 6 1 2 0 0 0 0 0 0 0 0 14 7 
C[C@H]([C@@H](O)C)O:
11 3 2 0 0 1 0 0 0 0 2 15 9 5 0 0 0 0 1 0 1 0 3 5 5 2 1 0 0 0 0 0 0 4 6 10 
C[C@H]([C@@H](c)C)[NH3+]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
C[C@H]([C@@H]1CO1)O:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H]([C@H](C)N)O:
1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 
C[C@H]([C@H](N)C)O:
0 2 1 0 0 0 0 0 0 0 2 1 0 0 1 0 0 0 0 0 0 0 0 1 1 4 0 0 0 0 0 0 0 0 0 0 
C[C@H]([C@H](O)C)O:
4 1 0 0 1 0 0 1 0 1 3 5 8 5 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 1 1 0 0 0 3 3 
C[C@H]([C@H](O)C)[NH3+]:
0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 
C[C@H]([C@H](O)c)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@H]([C@H](S)[NH3+])N:
0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H]([C@H](c)C)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@H]([NH3+])C(=C)F:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H]([NH3+])C(=O)N:
0 1 0 0 3 2 0 0 1 4 2 0 1 1 1 2 2 2 0 1 0 0 1 0 0 3 3 1 1 0 1 0 1 2 1 2 
C[C@H]([NH3+])C(=O)O:
1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 
C[C@H]([NH3+])C=C:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H]([NH3+])CN:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 
C[C@H]([NH3+])CO:
1 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H]([NH3+])C[nH2]:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@H]([NH3+])Cc:
0 0 0 0 0 1 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 6 12 
C[C@H]([NH3+])c([nH])[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
C[C@H]([NH3+])c(c)[nH2]:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H]([NH3+])c(c)c:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H]([P@](=O)(C)[O-])[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
C[C@H]([nH2])C(=O)N:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H]([nH2])C(F)(F)F:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](c([nH])[nH2])N:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
C[C@H](c([nH])[nH2])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 
C[C@H](c([nH])[nH2])[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
C[C@H](c([nH])[nH2])c:
0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[C@H](c([nH])[sH])c:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](c(c)[nH2+])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[C@H](c(c)[nH2])O:
0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](c(c)[nH2])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](c(c)[sH])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
C[C@H](c(c)c)N:
1 2 0 2 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 2 0 1 0 4 0 0 0 0 0 1 1 0 1 0 0 1 
C[C@H](c(c)c)O:
0 0 0 3 1 1 0 0 0 1 1 2 1 0 2 0 1 0 0 0 0 0 3 0 2 1 0 0 2 1 0 0 0 0 0 0 
C[C@H](c(c)c)S:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
C[C@H](c(c)c)[NH3+]:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 2 1 0 0 0 
C[C@H](c(c)c)[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
C[C@H](c(c)c)c:
0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 1 0 
C[C@H](c)C([PH4])([PH4])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
C[C@H](c)c([nH])[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](c)c(c)c:
0 0 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@H](n(c)[nH2])c:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@](C(F)(F)F)(O)c:
0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 
C[C@](N)(O)c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@](P(=O)([O-])[O-])([PH4])F:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@](P(=O)([O-])[O-])([PH4])O:
1 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 4 0 1 0 0 0 0 0 0 0 0 0 
C[C@](c([nH])[sH])(O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@](c(c)c)(F)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
C[C@](c(c)c)(O)c:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
C[C@](c(c)c)(S)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
C[C@](c)(N)[C@](C)(c)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
C[C@](c)(N)c(c)c:
0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@](c)([NH3+])C(C)(C)C:
0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[C@](c)([NH3+])c(c)c:
0 0 0 0 0 0 3 1 2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 
C[N-]S(=O)(=O)c:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 
C[NH+](C(C)C)C:
1 1 0 0 0 0 1 0 0 1 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 0 
C[NH+](C)C(C)C:
0 2 0 1 0 0 0 0 0 0 2 1 1 0 0 0 0 0 0 0 1 0 0 2 0 2 0 0 0 0 0 0 0 1 1 2 
C[NH+](C)[C@@H](c)C:
0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 
C[NH+]([C@@H](c)C)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[NH+]([C@H](C)c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
C[NH2+]C(C)(C)C:
0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 
C[NH2+]C(C)(C)c:
1 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[NH2+]C(C)C:
10 8 1 3 0 0 0 1 1 4 8 4 1 0 0 0 0 0 0 0 0 1 0 2 4 1 1 1 0 0 0 0 2 3 6 7 
C[NH2+]C1CC1:
0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
C[NH2+]CC:
23 18 21 7 1 0 1 1 1 1 4 7 4 1 0 0 1 0 0 0 1 0 0 0 1 2 2 0 1 2 1 5 8 6 18 16 
C[NH2+]C[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
C[NH2+]Cc:
7 4 0 0 0 0 0 0 1 3 8 1 1 0 0 0 0 0 0 0 0 0 1 11 6 5 3 1 0 1 0 0 0 3 6 5 
C[NH2+][C@@H](C)c:
1 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 
C[NH2+][C@@H](c)C:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
C[NH2+][C@H](C)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
C[NH2+][C@H](c)C:
0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
C[S@](=O)c([nH])[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
ClC(C(=O)N)Cl:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(=C)C(=O)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(C(C)(C)S)(F)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
FC(C([NH3+])(C)C)(F)F:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(C1(c)NN1)(F)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(N([SH5])c)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(P(=O)([O-])[O-])([PH4])F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(S(=O)(=O)N)(F)F:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(S(=O)(=O)c)(F)F:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC([C@](C)(c)N)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
FC([P@@](=O)(O)[O-])([PH4])F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 
FC([P@](=O)(O)[O-])([PH4])F:
0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(c([nH])[nH2])(F)F:
1 0 0 0 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 
FC(c([nH])[nH2])F:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(c([nH])[oH])(S)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(c([nH])[sH])([SH5])F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
FC(c(c)[nH2])(F)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(c(c)[nH])(F)F:
1 2 0 0 0 0 2 2 0 0 0 0 0 1 0 0 0 2 0 0 0 0 0 0 0 1 0 0 0 0 1 1 2 0 0 0 
FC(c(c)[sH])F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FC(c(c)c)(F)F:
3 2 2 1 5 5 5 4 1 3 2 4 11 4 3 3 6 3 0 3 1 2 6 3 4 5 4 1 3 0 2 3 2 4 1 6 
FC(c(c)c)([PH4])F:
0 1 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
FCC(O)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
F[C@@H](P(=O)([O-])[O-])[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
F[C@@](P(=O)([O-])[O-])(Cl)[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
ICC(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
N=Cc(c)c:
1 4 0 1 0 0 0 0 0 0 0 0 1 0 2 0 1 1 6 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 
N=Nc(c)c:
0 0 1 0 1 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
NC(=C)C(=C)C:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=C)C(=O)[O-]:
1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 2 
NC(=C)c(c)c:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=N)C=O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
NC(=N)NO:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=N)N[NH3+]:
2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=N)N[SH5]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=N)c(c)c:
0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
NC(=N)n(c)[nH2]:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)C(=C)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)C(=O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
NC(=O)C(=O)N:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
NC(=O)C(=O)[O-]:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)C(=O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)C(C)(C)C:
0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 1 0 1 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 
NC(=O)C(C)(C)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
NC(=O)C(C)(C)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
NC(=O)C(C)(O)O:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)C(F)(F)F:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)C(N)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)C(O)(C)C:
0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 2 0 0 0 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 
NC(=O)C([NH3+])(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)C([SH5])(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
NC(=O)C1(C)CC1:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 
NC(=O)C1(N)CC1:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)C1CC1:
0 0 1 0 2 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 3 1 0 0 0 0 1 1 0 0 3 2 1 0 
NC(=O)C=C:
2 2 0 0 1 0 0 0 0 0 0 1 0 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)CO:
4 1 2 0 1 0 0 0 0 0 0 1 0 2 0 2 2 3 3 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 3 3 
NC(=O)CS:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)C[NH3+]:
4 2 1 0 0 0 0 0 0 0 0 1 0 1 4 2 2 4 2 1 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 1 
NC(=O)C[PH4]:
0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 1 0 0 0 0 0 0 
NC(=O)C[nH2]:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
NC(=O)N(N)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
NC(=O)O[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
NC(=O)[C@@H](C)N:
0 1 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)[C@@H](N)C:
1 1 2 0 1 0 2 1 4 3 5 2 3 9 13 6 8 1 4 2 1 2 1 0 3 7 3 6 1 1 1 5 8 10 2 2 
NC(=O)[C@@H](c)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)[C@H](C)N:
1 2 0 0 0 0 0 2 0 0 0 0 5 15 16 6 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 2 2 0 0 0 
NC(=O)[C@H](N)C:
0 1 1 0 0 3 0 0 0 1 0 0 1 0 0 0 0 0 0 1 1 2 0 1 0 2 3 0 0 1 1 0 0 0 0 0 
NC(=O)[C@H](N)c:
0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
NC(=O)c([nH])[nH2]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
NC(=O)c([nH])[oH]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)c([nH])[sH]:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
NC(=O)c(c)[nH2]:
2 10 5 1 4 0 0 0 0 0 0 1 1 0 4 11 4 10 5 5 4 1 0 0 0 1 0 0 0 0 1 4 4 3 2 9 
NC(=O)c(c)[nH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)c(c)[nH]:
4 11 2 2 0 1 0 0 0 0 0 0 1 1 0 1 3 5 11 11 2 2 0 0 0 0 0 0 0 0 0 0 1 2 3 3 
NC(=O)c(c)[oH]:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 3 
NC(=O)c(c)[sH]:
6 2 0 0 1 0 0 0 0 0 0 0 1 0 0 0 4 6 6 5 1 1 1 0 0 0 0 0 0 0 0 1 0 1 5 7 
NC(=O)c(c)c:
36 21 27 22 21 9 9 8 2 3 7 12 4 4 12 8 18 24 34 15 30 18 20 24 6 5 3 3 9 5 11 9 18 18 18 22 
NC(=O)n(c)[nH2]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=O)n(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=S)c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 
NC(=S)n(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=[NH2+])C[SH5]:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC(=[NH2+])c(c)[sH]:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
NC(=[NH2+])c(c)c:
5 1 9 4 0 0 0 0 0 0 0 0 0 0 4 9 7 11 1 5 1 0 0 0 0 0 0 0 0 0 0 0 5 7 12 11 
NC(C(=O)[O-])N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
NC(N)c(c)c:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
NCC(=O)N:
1 1 0 1 1 0 0 0 0 0 0 0 0 1 0 0 2 1 0 0 0 1 0 3 0 0 0 0 0 0 0 0 0 1 0 5 
NCC(=O)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NCC(C)(C)C:
0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 1 
NCC(C)(C)[NH3+]:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NCC(C)C:
8 1 1 2 0 0 0 0 1 0 3 2 1 1 0 0 0 0 0 0 0 0 2 15 14 0 0 0 0 0 0 0 0 2 0 3 
NCC(F)(F)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
NCC(F)(F)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 
NCC(F)(F)c:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 
NCC([NH3+])(C)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NCC([PH4])[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
NCC(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 
NCC1CC1:
0 0 0 0 1 0 0 0 0 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 1 0 1 1 0 
NCC=C:
1 0 4 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 
NCCN:
3 3 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 1 
NCCO:
2 1 1 0 0 0 0 0 0 2 4 5 1 2 2 0 0 0 0 0 0 0 0 0 2 2 0 1 0 0 1 0 0 1 2 0 
NCCS:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
NCC[NH3+]:
0 1 1 3 1 0 0 0 1 0 1 3 3 1 1 0 0 1 0 0 0 0 2 3 0 1 2 1 1 1 1 1 0 0 1 2 
NCC[SH5]:
1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NCC[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
NC[C@@H](C)N:
0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC[C@@H](N)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC[C@@](C)(c)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
NC[C@H](C)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC[C@H](N)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NC[C@H](c)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
NC[P@@](=O)(N)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 
NC[P@](=O)(N)[O-]:
0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NCc([nH])[nH2]:
0 0 0 0 1 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
NCc([nH])[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
NCc(c)[nH2]:
0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 0 0 3 0 0 0 0 0 0 2 0 0 0 0 0 1 0 1 1 0 1 
NCc(c)[nH3+]:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NCc(c)[nH]:
0 1 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 1 0 1 0 
NCc(c)[oH]:
0 0 0 0 0 2 0 0 2 0 1 0 0 0 0 0 0 1 2 1 0 0 1 0 2 1 0 0 0 0 0 0 0 0 0 0 
NCc(c)[sH]:
1 0 0 1 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 1 2 
NCc(c)c:
10 1 7 8 5 13 11 15 14 13 7 5 8 6 4 9 9 5 8 3 7 6 11 10 2 4 11 12 14 10 4 10 7 4 7 10 
NNC(=N)N:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NNC(=O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
NNC(=S)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
NNS(=O)(=O)c:
0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NNc([nH])[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NNc(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 
NOC(=O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
NOC(C)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
NS(=O)(=O)C1CC1:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
N[C@@H](P(=O)([O-])[O-])[PH4]:
1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 
N[C@@H](c(c)c)[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
N[C@H](O)[C@](O)(N)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
N[C@H](P(=O)([O-])[O-])[PH4]:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 
N[C@H](S)[C@H](N)C:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 
N[C@H](S)c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
O=CN(C)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
O=Cc(c)c:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 1 1 0 1 0 0 0 0 0 0 0 1 0 0 2 1 
O=NN(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
O=Nc(c)c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OC(=C)C(=O)[O-]:
3 1 3 0 1 0 0 0 0 1 0 0 0 0 0 2 1 2 1 1 1 0 1 0 0 0 1 0 0 0 1 1 0 0 0 0 
OC(=C)C[NH3+]:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OC(=O)C(=C)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OC(=O)C(C)(C)C:
0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
OC(=O)C(C)(C)N:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OC(=O)C(O)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
OC(=O)C1(C)CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
OC(=O)C1CC1:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
OC(=O)C=C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
OC(=O)C[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
OC(=O)[C@H](O)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
OC(=O)c(c)[nH2]:
1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
OC(=O)c(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
OC(=O)c(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OC(=O)c(c)[sH]:
0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OC(=O)c(c)c:
5 4 1 1 1 0 0 0 1 0 0 0 0 0 1 0 1 7 6 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 4 4 
OC(=O)n(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OC(O)([PH4])c(c)c:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OC(O)P(=O)([O-])[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
OC([P@@](=O)(C)[O-])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OCC(=C)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
OCC(=C)[SH5]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OCC(=N)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OCC(=O)O:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OCC(C)(C)C:
3 0 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 0 1 1 0 2 1 0 0 0 0 0 0 0 1 
OCC(C)(C)O:
2 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 
OCC(C)(O)O:
3 1 1 0 0 0 0 0 0 0 1 0 3 1 0 0 0 0 0 0 0 0 1 1 4 0 0 0 0 0 0 0 0 0 1 3 
OCC(C)C:
7 4 2 0 0 1 0 0 0 2 2 1 2 0 1 0 0 0 1 1 0 0 1 7 6 0 0 1 0 1 1 0 0 1 1 2 
OCC(F)(F)F:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
OCC(O)(C)C:
1 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
OCC(O)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OCC([NH3+])(C)C:
1 0 0 0 0 0 0 0 0 0 1 1 3 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 
OCC([SH5])(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
OCC([nH2])(C)C:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OCC1(C)CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OCC1CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 
OCC=C:
0 0 0 1 2 0 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 2 1 2 1 0 0 0 1 
OCCCl:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
OCCO:
1 1 2 1 1 2 0 0 2 2 2 3 3 0 1 1 0 0 0 0 0 1 2 1 1 1 1 2 0 1 0 0 0 1 0 1 
OCCS:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 
OCC[NH3+]:
0 1 0 0 0 1 1 0 1 4 1 3 2 3 1 0 0 0 0 0 0 2 3 3 3 5 5 2 1 0 0 0 0 0 0 0 
OCC[SH5]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 
OCC[nH2]:
1 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 2 
OCP(=O)([O-])[O-]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 
OC[C@@H](C)O:
0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OC[C@@H](O)C:
13 1 1 1 1 0 0 0 3 0 0 9 4 2 1 0 1 0 0 0 0 1 8 17 14 3 2 0 0 1 1 1 0 2 4 4 
OC[C@@H](O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OC[C@@](C)(O)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
OC[C@H](C)O:
28 9 3 0 2 2 1 1 1 6 26 68 33 6 1 0 2 0 0 0 5 4 28 69 66 19 8 2 1 1 1 2 5 5 14 23 
OC[C@H](O)C:
5 0 0 0 0 0 0 0 2 0 6 1 1 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 1 0 0 0 1 2 4 
OC[C@H](O)S:
0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
OC[C@H](O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
OC[C@](C)(O)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
OC[NH+](C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
OC[P@](=O)(O)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
OCc([nH])[nH2]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OCc([nH])[sH]:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OCc(c)[nH2+]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 
OCc(c)[nH2]:
0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 1 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 
OCc(c)[nH]:
0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 1 0 1 0 0 0 0 1 0 0 
OCc(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 
OCc(c)[sH]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
OCc(c)c:
1 4 1 1 2 3 5 6 9 2 3 3 1 2 1 2 1 1 0 3 1 4 0 1 5 8 10 5 1 5 1 2 2 1 4 1 
OCn(c)c:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 
ONN(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
ONc(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
O[C@H](C(F)(F)F)Cl:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
O[N-]S(=O)(=O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
SC(=N)c([nH])[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
SCC(C)(O)O:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
SCC(C)C:
0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 
SCC(O)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
SCC=C:
0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
SCC[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
SCc([nH])[nH2]:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
SCc([nH])[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
SCc(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
SCc(c)c:
0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 1 0 0 1 0 1 1 0 0 2 1 2 1 1 1 1 0 0 0 0 0 
[N-](C(=O)N)[SH5]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[NH-]C(=O)Nc:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[NH2+]=Nc(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[NH3+]CC(C)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 
[NH3+]CC(C)(C)[SH5]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
[NH3+]CC(C)(C)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 
[NH3+]CC(C)C:
1 0 0 1 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 2 
[NH3+]CC(F)(F)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[NH3+]CC(O)(O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[NH3+]CC(O)(c)c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[NH3+]CC(c)c:
1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
[NH3+]CC1(C)CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 
[NH3+]CC1(c)CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[NH3+]CC1CC1:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[NH3+]CC[NH3+]:
2 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 1 0 0 0 0 2 1 
[NH3+]CP(=O)([O-])[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[NH3+]C[C@@H]([NH3+])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
[NH3+]C[C@H](C)[NH3+]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
[NH3+]C[C@H]([NH3+])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
[NH3+]Cc(c)c:
2 1 3 3 0 6 3 9 14 14 22 14 3 2 0 2 1 1 1 3 2 2 2 8 12 5 14 4 30 6 5 3 1 0 0 1 
[O-]C(=O)C(C)(C)C:
0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[O-]C(=O)C(C)(C)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)C(C)(C)O:
0 0 0 0 0 0 0 1 0 0 1 0 0 2 0 0 0 1 0 1 2 0 1 0 0 1 0 1 0 1 0 0 2 0 0 1 
[O-]C(=O)C(C)(C)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)C(C)(O)O:
0 0 1 0 0 0 1 0 0 0 0 0 1 1 1 0 0 1 1 0 2 0 0 1 0 0 0 0 0 1 0 1 0 0 0 0 
[O-]C(=O)C(F)(F)C:
0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)C(O)(C)C:
0 0 0 0 1 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
[O-]C(=O)C(O)(O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
[O-]C(=O)C([NH3+])(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
[O-]C(=O)C1(N)CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)C1CC1:
0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
[O-]C(=O)C=C:
5 1 0 0 0 0 0 0 0 0 0 1 0 1 0 2 1 4 6 0 0 0 0 1 0 0 1 0 0 0 0 2 1 2 1 6 
[O-]C(=O)CC:
11 8 4 6 3 5 1 3 4 4 9 7 4 11 8 7 8 8 7 6 5 4 14 6 6 3 4 5 5 4 4 9 8 4 10 7 
[O-]C(=O)CN:
2 3 3 1 1 0 0 0 0 0 0 0 0 1 1 1 4 3 8 1 3 2 0 0 0 0 0 0 0 0 0 0 0 1 3 3 
[O-]C(=O)CO:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7 3 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 2 4 
[O-]C(=O)CS:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)C[NH3+]:
1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 
[O-]C(=O)C[SH2+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)C[SH5]:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)C[nH2]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
[O-]C(=O)Cc:
3 1 0 1 1 2 2 1 2 0 1 0 0 1 1 1 2 1 0 2 1 1 2 1 1 0 0 0 2 1 1 2 0 0 0 4 
[O-]C(=O)NC:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)[C@@H](C)N:
0 2 2 1 0 0 1 2 0 1 0 0 0 1 0 0 0 0 1 2 1 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 
[O-]C(=O)[C@@H](C)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
[O-]C(=O)[C@@H](Cl)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
[O-]C(=O)[C@@H](N)C:
2 2 0 1 0 0 1 4 0 1 5 2 2 3 3 9 5 9 1 1 0 2 0 0 1 1 3 4 1 2 4 4 2 9 7 8 
[O-]C(=O)[C@@H](N)c:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)[C@@H](O)C:
1 1 0 0 0 0 0 0 0 2 0 0 1 0 0 0 2 2 0 1 0 1 0 0 0 0 3 0 0 1 0 0 0 1 0 2 
[O-]C(=O)[C@@H](O)c:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 
[O-]C(=O)[C@@H](S)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)[C@@H]([NH3+])C:
7 1 0 1 0 1 1 0 2 1 1 3 10 6 7 7 11 10 8 2 1 1 0 2 0 0 1 1 3 5 9 0 3 10 5 10 
[O-]C(=O)[C@@H](c)C:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[O-]C(=O)[C@@](C)(O)F:
0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)[C@@](C)(c)O:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
[O-]C(=O)[C@@](O)(N)C:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)[C@H](C)N:
1 0 1 0 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 1 
[O-]C(=O)[C@H](C)O:
0 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 1 0 0 0 1 0 2 3 0 1 0 0 1 0 0 0 0 
[O-]C(=O)[C@H](C)[NH3+]:
1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)[C@H](N)C:
0 0 0 1 0 0 1 2 0 2 0 2 0 1 2 0 0 4 1 2 0 2 2 1 0 0 2 0 0 0 0 1 0 0 2 0 
[O-]C(=O)[C@H](N)c:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)[C@H](O)C:
2 2 2 1 1 2 2 0 1 1 1 0 0 1 1 0 1 0 1 2 0 0 4 0 2 0 2 0 0 0 0 0 0 0 0 1 
[O-]C(=O)[C@H](O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
[O-]C(=O)[C@H]([NH3+])C:
0 2 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 1 0 
[O-]C(=O)[C@H]([NH3+])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]C(=O)[C@H](c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 2 0 0 0 
[O-]C(=O)[C@](C)(N)S:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
[O-]C(=O)[C@](O)(c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
[O-]C(=O)c([nH])[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
[O-]C(=O)c(c)[nH2]:
2 0 0 1 4 0 0 0 0 0 0 0 5 9 1 1 3 2 2 2 0 2 1 0 0 0 0 0 0 2 10 3 1 1 3 4 
[O-]C(=O)c(c)[nH]:
2 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
[O-]C(=O)c(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 4 
[O-]C(=O)c(c)[sH]:
4 4 0 1 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 2 4 
[O-]C(=O)c(c)c:
19 21 7 17 22 3 1 5 3 0 3 0 10 3 6 7 9 22 24 12 13 12 5 7 0 0 2 2 2 3 4 4 8 4 9 17 
[O-]N(C(=O)C)c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]N(C(=O)c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[O-]N(C(C)(C)C)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]N(C(C)C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 
[O-]N(C=O)C:
3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 5 
[O-]N(N=O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]N(c(c)c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]N(c(c)c)N:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-]NC(=O)C:
8 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 5 7 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 2 13 
[O-]NC(=O)c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
[O-][N+](=O)C=C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[O-][N+](=O)NC:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 
[O-][N+](=O)OC:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
[O-][N+](=O)c([nH-])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][N+](=O)c(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[O-][N+](=O)c(c)[oH]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@@H](=O)CC:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[O-][P@@](=O)(CC)O:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@@](=O)(CN)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[O-][P@@](=O)(C[PH4])N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
[O-][P@@](=O)(C[PH4])O:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 2 0 
[O-][P@@](=O)(Cc)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@@](=O)(NC)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
[O-][P@@](=O)(N[PH4])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
[O-][P@@](=O)(N[PH4])O:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 1 0 
[O-][P@@](=O)(OC)N:
1 1 0 0 0 0 0 0 0 0 0 0 1 1 2 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 1 
[O-][P@@](=O)(OC)O:
4 1 1 0 0 0 0 0 2 2 4 9 15 5 4 4 3 1 0 0 0 2 1 3 4 7 6 2 1 0 1 0 0 0 3 4 
[O-][P@@](=O)(O[PH4])C:
0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 4 1 0 
[O-][P@@](=O)(O[PH4])N:
0 0 0 0 0 0 0 1 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 
[O-][P@@](=O)(O[PH4])O:
4 1 0 3 1 2 5 1 4 3 0 1 3 4 8 3 3 2 1 2 2 2 6 4 5 3 2 5 1 6 4 2 5 5 4 3 
[O-][P@@](=O)(O[PH4])S:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@@](=O)(O[SH5])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
[O-][P@@](=O)(Oc)O:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@@](=O)(SC)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
[O-][P@@](=O)([C@@H](N)C)O:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@@](=O)([C@H]([PH4])F)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
[O-][P@@](=O)([C@](O)(c)C)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)(CC)O:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)(C[PH4])N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
[O-][P@](=O)(C[PH4])O:
0 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[O-][P@](=O)(NC)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 
[O-][P@](=O)(N[PH4])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)(N[PH4])O:
0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 1 2 2 0 1 0 2 1 1 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)(OC)N:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)(OC)O:
7 5 4 0 2 1 0 0 0 2 7 5 4 0 0 0 2 0 1 1 1 7 9 9 6 9 2 3 1 2 0 0 1 0 3 5 
[O-][P@](=O)(OC)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)(O[PH4])C:
0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 
[O-][P@](=O)(O[PH4])N:
1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
[O-][P@](=O)(O[PH4])O:
6 6 3 4 1 0 2 3 2 1 6 2 3 1 0 1 1 3 6 5 6 8 3 3 4 2 4 2 0 1 0 3 1 4 1 2 
[O-][P@](=O)(O[PH4])S:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[O-][P@](=O)(Oc)C:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)(Oc)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)(SC)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)([C@@H]([PH4])F)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)([C@@](Cl)([PH4])F)O:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)([C@@]([PH4])(F)C)O:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)([C@H](Cl)[PH4])O:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[O-][P@](=O)([C@H]([PH4])F)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[PH4]C(P(=O)([O-])[O-])(Cl)Cl:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[PH4]C([P@](=O)(O)[O-])(Cl)Cl:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[PH4]CC(C)C:
1 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 3 3 0 1 1 0 0 0 0 0 0 2 0 3 
[PH4]CC(O)O:
0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[PH4]CC=C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
[PH4]CC[NH3+]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 
[PH4]CP(=O)([O-])[O-]:
0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 
[PH4]Cc(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
[PH4]Cc(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 
[PH4]Cc(c)c:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 
[PH4]NC(C)C:
0 0 0 0 0 0 1 0 0 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
[PH4]NP(=O)([O-])[O-]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 1 0 
[PH4]NS(=O)(=O)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[PH4]OC(C)(C)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[PH4]OC(C)C:
0 3 4 2 0 4 5 7 5 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 2 0 2 0 0 
[PH4]OC(O)(C)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[PH4]OP(=O)([O-])[O-]:
1 1 2 1 3 4 2 4 3 2 0 2 3 4 4 4 3 1 3 2 4 2 2 1 3 4 2 5 2 2 3 5 6 1 1 3 
[PH4]OP(=S)([O-])[O-]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
[PH4]OS(=O)(=O)[O-]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[PH4]Oc(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[PH4]Oc(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[PH4]Oc(c)c:
1 0 1 0 0 0 0 0 1 1 1 0 0 2 0 0 1 1 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 2 
[PH4][C@@H](P(=O)([O-])[O-])Cl:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[PH4][C@H](c(c)c)S:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[S-]CC(=C)C:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[S-]CC(C)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[S-]CCC:
1 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[S-]C[C@@H](N)S:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
[S-]C[C@H](N)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 0 0 0 0 0 0 0 
[SH4]=NP(=O)([O-])[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[SH5]CC(C)(C)N:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[SH5]CC(N)(C)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[SH5]CC(O)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
[SH5]CC([NH3+])(C)C:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[SH5]CC[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 
[SH5]Cc([nH])[sH]:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[SH5]Cc(c)c:
0 0 0 0 0 0 0 1 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 4 0 0 0 0 0 0 0 
[SH5]NC(C)(C)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 1 0 0 0 0 0 
[SH5]NC(C)C:
0 1 3 2 1 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 3 3 7 2 1 0 2 0 
[SH5]NC([PH4])[PH4]:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[SH5]NC(c)c:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[SH5]NC1CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[SH5]NP(=O)(N)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
[SH5]N[C@@H]1C=C1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
[SH5]Nc([nH])[sH]:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[SH5]Nc(c)[nH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[SH5]Nc(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 
[SH5]Nc(c)c:
2 1 2 2 3 0 1 0 7 5 1 1 2 2 1 1 0 1 0 0 0 1 2 1 1 0 8 1 2 0 0 1 0 2 0 2 
[SH5]Nn(c)c:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
[SH5]OC(C)C:
0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 2 0 0 0 0 0 
[SH5]Oc(c)c:
0 0 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 
[SH5][N-]c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 
[nH-]c(CO)[nH]:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH-]c(NC)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH-]c([nH])Oc:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH-]c([nH])[C@@H]([NH3+])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH-]c([nH])c(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
[nH2]C(=O)c(c)c:
0 0 1 1 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 
[nH2]CC(C)(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH2]CC(C)C:
3 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 2 0 0 0 0 1 1 2 
[nH2]CC(O)(C)C:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 
[nH2]CC(O)O:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH2]CC([PH4])([PH4])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[nH2]CC1CC1:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH2]CC[NH3+]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 2 1 
[nH2]CC[nH2]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 
[nH2]Cc([nH])[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 
[nH2]Cc([nH])[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 
[nH2]Cc(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
[nH2]Cc(c)c:
3 2 4 5 1 0 3 2 3 0 4 1 1 1 2 3 5 2 3 3 3 1 1 1 3 2 0 1 2 1 1 4 2 2 3 5 
[nH2]NS(=O)(=O)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH3+]CC([PH4])([PH4])O:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH3+]CC([PH4])[PH4]:
1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
[nH3+]Cc(c)c:
0 0 0 0 0 0 1 1 0 0 3 1 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 1 1 1 0 0 0 0 0 
[nH]c([nH2])C1(c)CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
[nH]c([nH2])C1CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH]c([nH2])S(=O)(=O)N:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH]c([nH2])S(=O)(=O)[NH-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
[nH]c([nH2])S(=O)(=O)[O-]:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH]c([nH2])[C@H]([nH2])C:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
[nH]c([nH2])c([nH])[sH]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH]c([nH2])c(c)[nH2]:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 2 
[nH]c([nH2])c(c)[nH]:
1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 3 
[nH]c([nH2])n(c)c:
4 3 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH]c([oH])C1CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
[nH]c([oH])c(c)[nH2]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
[nH]c([oH])c(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH]c([oH])c(c)[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH]c([sH])C=O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
[nH]c([sH])S(=O)(=O)[NH-]:
1 0 0 0 0 0 0 0 1 0 0 0 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
[nH]c([sH])c(c)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
[nH]c([sH])c(c)[nH]:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
[nH]c([sH])c(c)[sH]:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=C)C1CC1:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=C)c(c)c:
0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 
cC(=N)C(=O)N:
0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=N)C[NH3+]:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=N)c(c)c:
0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0 0 1 3 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=O)C(=O)[O-]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=O)C1CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=O)C=C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cC(=O)CO:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cC(=O)CS:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=O)C[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
cC(=O)C[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cC(=O)C[nH3+]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=O)N(C)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=O)N(c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 2 
cC(=O)N(c)c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=O)NN:
2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 
cC(=O)NO:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 
cC(=O)N[SH5]:
0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cC(=O)[C@@H](c)C:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=O)c([nH])[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
cC(=O)c(c)[nH2]:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
cC(=O)c(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cC(=O)c(c)[oH]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cC(=O)c(c)[sH]:
15 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5 
cC(=O)c(c)c:
2 3 3 3 6 4 1 1 0 0 0 0 0 3 0 1 4 2 5 3 2 1 8 5 2 1 2 0 0 1 1 2 3 0 2 0 
cC(=O)n(c)[nH2]:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(=O)n(c)c:
1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cC(C(=O)N)c:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(C(F)(F)F)(O)O:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(N(C)C)c:
0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(O)(O)P(=O)([O-])[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
cC(P(=O)([O-])[O-])(F)F:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
cC(S(=O)(=O)[NH-])(F)F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cC([C@@H]([NH3+])C)c:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 
cC([NH+](C)C)c:
1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
cC(c(c)[nH2])(N)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
cC(c(c)[nH2])(O)c:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cC(c(c)[oH])(O)c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(c(c)c)(N)c:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(c(c)c)(O)c:
1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 
cC(c(c)c)(S)c:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cC(c(c)c)([nH2])c:
0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
cC(c)(N)c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC(n(c)c)(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cC(n(c)c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
cC1([NH2+]C)CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
cCC(=N)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 
cCC(=O)N:
0 0 1 0 0 0 3 3 3 1 0 2 1 1 0 0 1 2 3 0 1 1 0 0 2 3 1 1 1 1 2 3 0 1 1 0 
cCC(=O)O:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 1 0 
cCC(=O)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
cCC(=O)c:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cCC(C)(C)C:
1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 2 0 0 0 0 0 0 0 0 0 0 0 
cCC(C)(C)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cCC(C)(C)[NH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cCC(C)C:
21 4 0 0 0 0 0 0 0 0 3 1 5 0 0 0 0 0 0 0 0 0 1 3 4 1 0 0 1 1 0 0 0 0 0 16 
cCC(F)(F)F:
1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cCC(O)(C)C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cCC([PH4])([PH4])F:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cCC([PH4])([PH4])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 3 2 
cCC(c)(c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
cCC(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cCC1(C)CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
cCC1CC1:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cCC=C:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 
cCCN:
5 2 2 0 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 1 0 0 0 0 0 0 4 6 
cCCO:
3 4 0 0 0 0 0 0 2 2 0 4 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 1 0 0 1 0 1 1 8 
cCCS:
1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
cCC[NH3+]:
9 5 3 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 1 0 3 5 
cCC[SH5]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 
cCCc:
4 3 0 0 0 0 0 0 0 0 4 4 1 0 0 0 0 0 0 0 0 0 0 2 7 7 9 1 0 0 0 0 0 0 8 5 
cCN(C)C:
0 1 0 0 0 1 2 4 1 3 2 4 2 0 0 0 0 0 0 0 0 0 0 0 1 5 8 3 6 2 0 0 0 0 0 2 
cCN(C)c:
0 0 0 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 
cCN([SH5])c:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cCN(c)C:
0 0 0 0 0 2 0 4 0 0 1 2 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 1 0 0 0 0 0 0 0 0 
cCN=C:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cCN=[NH2+]:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cCNO:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cCN[SH5]:
0 0 0 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 1 0 0 1 2 0 
cCON:
0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cCO[PH4]:
4 2 3 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 2 0 3 3 1 0 
cCP(=O)(O)O:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cCP(=O)([O-])[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 2 
cCS(=O)(=O)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
cCS(=O)(=O)N:
0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 2 3 0 1 0 0 0 0 0 0 0 1 1 
cCS(=O)(=O)[NH-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
cCS(=O)(=O)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
cCS(=O)(=O)c:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC[C@@H](C)c:
0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC[C@@H]([NH3+])c:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC[C@@H]([PH4])N:
1 0 0 0 0 0 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC[C@@H](c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
cC[C@@H]1CO1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
cC[C@H](C)c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 
cC[C@H](N)c:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC[C@H]([NH3+])[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cC[C@H]([nH2])c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cC[C@H](c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 
cC[N+](C)(C)C:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cC[NH+](C)C:
16 9 6 1 0 0 1 0 1 1 10 22 4 2 2 1 1 0 1 0 0 0 2 4 9 9 0 1 0 0 0 0 1 5 3 1 
cC[n+](c)c:
1 0 0 0 0 0 0 1 1 0 2 0 0 0 0 0 1 0 2 0 0 0 0 0 1 1 0 2 1 0 0 0 0 0 0 0 
cCc([nH])[nH2]:
0 0 0 1 0 0 0 1 0 2 6 2 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 1 2 3 0 0 0 0 1 0 
cCc([nH])[oH]:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 
cCc(c)[nH2]:
0 0 0 0 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 
cCc(c)[nH]:
0 0 0 0 0 0 0 4 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 1 0 0 0 1 0 0 0 
cCc(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cCc(c)c:
2 1 0 3 4 2 2 3 2 6 9 3 4 3 0 1 1 3 1 0 0 1 0 1 5 4 7 4 1 5 2 2 1 3 1 2 
cCn([nH2])[nH2]:
0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cCn(c)[nH2]:
0 0 0 0 0 1 0 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 1 1 0 0 0 0 0 0 
cCn(c)c:
1 0 0 0 0 2 0 10 9 10 7 2 1 0 0 0 0 0 0 0 0 0 1 1 0 4 8 14 1 2 1 0 1 0 0 0 
cN(c)C1CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
cNC(=C)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cNC(=N)N:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cNC(=O)N:
28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 24 31 4 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 20 
cNC(=O)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 
cNC(=O)c:
41 4 2 1 0 0 0 0 0 0 0 0 0 0 0 1 7 36 38 4 1 0 0 0 0 0 0 0 0 0 0 0 0 1 10 39 
cNC(=S)N:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cNC(=S)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cNC(C)(C)C:
0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 
cNC(C)C:
5 4 8 2 3 2 0 2 3 4 6 2 1 0 0 0 0 0 0 0 0 0 0 0 3 3 8 7 0 0 2 4 4 5 8 1 
cNC([PH4])[PH4]:
0 0 1 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cNC1CC1:
1 1 0 1 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 2 0 
cNC=C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 
cNC=O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cNCc:
2 0 0 2 0 2 0 2 3 8 3 1 0 0 0 0 0 0 0 0 0 0 0 1 5 8 15 13 8 4 0 1 4 3 3 2 
cNN(C)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
cNN=C:
3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 3 
cNN=N:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cNS(=O)(=O)C:
1 3 0 0 0 0 0 0 0 1 0 1 1 1 0 0 1 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 1 
cNS(=O)(=O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
cNS(=O)(=O)[O-]:
0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 3 1 0 1 0 0 0 0 0 0 0 0 3 
cNS(=O)(=O)c:
1 1 0 0 0 0 0 1 1 2 5 2 1 2 0 0 0 0 0 0 0 0 4 2 5 0 2 1 1 0 0 0 0 0 1 3 
cN[C@@H](c)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cN[C@H](C)c:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cN[C@H](c)C:
1 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 1 2 0 
cNc([nH2])[nH2+]:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cNc([nH])[nH2]:
12 9 0 0 0 0 0 0 0 0 0 0 0 0 1 3 9 16 15 3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 6 20 
cNc([nH])[oH]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cNc([nH])[sH]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 10 3 9 
cNc(c)[nH2]:
9 3 2 0 0 0 0 0 0 0 0 0 0 0 0 1 2 8 3 3 2 1 0 0 0 0 0 0 0 0 0 0 3 3 4 6 
cNc(c)[nH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
cNc(c)[nH]:
15 6 0 0 0 0 0 0 0 0 1 0 0 0 0 3 7 14 22 7 2 0 1 0 0 0 0 0 0 0 0 0 0 2 2 22 
cNc(c)[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cNc(c)c:
18 11 4 3 5 8 2 5 4 1 3 0 7 6 11 15 15 30 14 6 4 5 6 7 6 4 4 3 2 2 2 4 7 11 21 21 
cOC(=O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cOC(=O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cOC(C)(C)C:
0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
cOC(C)(C)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
cOC(C)C:
7 5 1 1 3 1 0 4 1 3 7 3 1 0 0 0 0 0 0 0 0 0 0 1 2 2 7 1 2 0 2 2 3 1 8 2 
cOC(F)(F)F:
2 1 1 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 0 0 1 1 0 1 1 1 0 0 0 0 0 0 0 1 1 
cOC(F)F:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 2 0 0 
cOC1CC1:
0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cOCO:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
cOC[PH4]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cOCc:
2 7 2 0 0 1 0 0 0 1 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 4 1 0 0 0 2 2 4 7 
cOP(=O)([O-])[O-]:
0 0 0 0 1 0 0 1 0 1 2 2 0 0 0 0 0 1 0 0 0 0 1 2 0 1 0 0 0 0 0 0 0 0 0 0 
cOS(=O)(=O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
cOS(=O)(=O)N:
0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cOS(=O)(=O)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 
cO[C@@H](c)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 4 0 0 0 0 0 0 0 0 0 0 
cO[C@H](c)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
cOc([nH])[nH2]:
1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cOc(c)[nH2]:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cOc(c)[nH]:
1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 3 0 0 1 1 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 
cOc(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cOc(c)c:
8 4 1 2 4 4 10 7 5 8 9 6 2 3 9 9 8 5 13 6 3 3 5 4 6 9 15 10 8 6 5 1 6 5 6 9 
cSC(F)(F)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
cSCc:
1 1 0 0 0 0 0 0 2 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cSc([nH])[nH2]:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 
cSc(c)[nH3+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cSc(c)[nH]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cSc(c)c:
1 0 0 1 1 1 2 1 0 2 0 0 0 1 1 0 1 0 1 2 0 0 0 0 0 2 2 0 1 0 0 3 0 0 1 1 
c[C@@H](C(=O)N)[PH4]:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@@H](C1CC1)N:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@@H](CN)O:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@@H](CO)N:
2 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 
c[C@@H](C[NH3+])N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 
c[C@@H](C[NH3+])O:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@@H](N)C=C:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@@H](N)c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 3 0 1 0 0 0 0 
c[C@@H](P(=O)([O-])[O-])N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 
c[C@@H](P(=O)([O-])[O-])S:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@@H]([C@H](O)C)O:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 
c[C@@H]([NH3+])C(=O)N:
0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
c[C@@H]([NH3+])CO:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
c[C@@H](c(c)c)N:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 1 1 0 0 0 0 
c[C@@H](c(c)c)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 
c[C@@H](c(c)c)[NH3+]:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 
c[C@@H](c(c)c)[nH2]:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@H](C(F)(F)F)O:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@H](CN)O:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@H](CO)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
c[C@H](C[NH3+])F:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@H](C[NH3+])O:
2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@H](C[nH2])N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 
c[C@H](C[nH2])O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
c[C@H](N)c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@H](O)c(c)c:
0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
c[C@H]([C@@H](O)C)O:
0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@H]([NH3+])C(=O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
c[C@H]([NH3+])c(c)c:
0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@H](c(c)[sH])N:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@H](c(c)c)N:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1 0 0 
c[C@H](c(c)c)O:
0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[C@H](c(c)c)[NH3+]:
0 0 0 0 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 
c[C@H](c(c)c)[nH2]:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[N-]S(=O)(=O)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
c[N-]S(=O)(=O)c:
0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc(C=N)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cc([nH2+])c(c)c:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc([nH2])C1CC1:
0 0 1 1 0 1 0 0 0 1 0 1 0 1 1 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 2 0 0 
cc([nH2])S(=O)(=O)N:
1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 
cc([nH2])S(=O)(=O)[NH-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc([nH2])c(c)[nH2]:
0 0 1 2 1 0 0 0 0 0 0 1 0 0 0 0 2 3 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 1 0 
cc([nH2])c(c)[nH]:
3 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 2 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cc([nH2])c(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cc([nH2])c(c)[sH]:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 
cc([nH2])c(c)c:
14 3 4 5 4 4 5 1 2 2 1 4 8 7 10 12 12 10 7 4 7 5 6 7 5 2 0 1 0 1 3 4 12 12 11 6 
cc([nH3+])c(c)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 
cc([nH])C1CC1:
0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc([nH])C=N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc([nH])C=O:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
cc([nH])S(=O)(=O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
cc([nH])S(=O)(=O)[NH-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
cc([nH])S(=O)(=O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
cc([nH])[C@H](N)[nH2]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 
cc([nH])[C@H]([nH2])C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 
cc([nH])c(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cc([nH])c(c)c:
3 6 7 1 15 3 2 2 2 0 0 3 8 8 3 9 5 6 3 4 3 3 5 4 2 0 1 1 0 0 9 6 3 9 3 4 
cc([oH])C=N:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 
cc([oH])S(=O)(=O)N:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
cc([oH])c([nH])[nH2]:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
cc([oH])c(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc([oH])c(c)c:
6 4 2 4 1 2 0 0 0 0 0 0 1 3 0 2 4 12 5 1 2 2 0 0 0 0 0 0 0 1 0 0 0 3 7 8 
cc([sH])C1([NH3+])CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc([sH])S(=O)(=O)C:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc([sH])S(=O)(=O)N:
0 1 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 1 2 0 0 0 0 0 0 2 0 0 1 0 0 0 1 0 0 
cc([sH])S(=O)(=O)[NH-]:
0 1 0 0 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
cc([sH])S(=O)(=O)c:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc([sH])c([nH])[nH2]:
1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc([sH])c(c)[nH]:
1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 2 1 0 
cc([sH])c(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 
cc([sH])c(c)[sH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 
cc([sH])c(c)c:
0 3 1 0 2 1 0 0 0 0 0 0 1 0 0 2 1 5 2 2 2 2 3 1 0 0 0 0 1 0 3 3 4 3 1 0 
cc(c)C1(C)CC1:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc(c)C1(C)NN1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 
cc(c)C1(N)CC1:
0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc(c)C1(c)CC1:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc(c)C1CC1:
0 0 1 0 1 0 1 0 1 1 1 0 2 0 0 0 1 1 2 0 0 1 0 0 0 0 0 0 0 0 1 0 1 1 0 1 
cc(c)P(=O)(C)C:
0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc(c)P(=O)([O-])[O-]:
0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 
cc(c)S(=O)(=O)C:
1 1 1 0 1 1 0 1 1 0 1 0 0 4 2 1 1 0 0 2 4 2 1 1 1 1 1 0 1 1 1 1 0 0 1 1 
cc(c)S(=O)(=O)F:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc(c)S(=O)(=O)N:
3 5 14 9 4 3 7 7 7 19 7 7 8 3 3 12 8 5 3 1 6 9 6 4 8 11 14 13 5 4 3 4 3 4 5 5 
cc(c)S(=O)(=O)[NH-]:
1 3 1 0 0 1 2 5 0 0 1 0 1 5 1 2 0 1 5 4 1 0 1 1 4 2 1 0 0 0 3 5 1 0 1 0 
cc(c)S(=O)(=O)[O-]:
1 0 1 0 0 0 0 0 0 0 1 3 2 0 1 1 0 2 1 0 0 0 0 0 1 0 1 1 2 0 3 0 0 1 0 0 
cc(c)S(=O)(=O)[nH2]:
0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 
cc(c)S(=O)(=O)c:
2 0 1 0 1 0 1 1 1 1 1 1 0 1 0 0 0 0 1 2 0 1 1 0 0 5 0 0 2 0 0 0 0 0 1 0 
cc(c)[C@@H]1OC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 
cc(c)[N+](=O)[O-]:
11 6 3 4 1 0 0 0 0 0 0 0 1 3 0 4 4 19 7 7 5 2 2 0 0 0 0 0 0 0 0 2 0 3 7 15 
cc(c)[N+](C)(C)C:
0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc(c)[P@@](=O)(O)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc(c)[S@@](=O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 
cc(c)[S@@](=O)[O-]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 
cc(c)c([nH-])[nH]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 1 1 2 
cc(c)c([nH-])c:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc(c)c([nH2])[nH2+]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 
cc(c)c([nH])[nH2]:
9 7 2 1 2 0 4 1 0 1 0 0 1 1 2 3 11 6 7 8 6 2 5 3 1 0 0 1 2 3 2 2 1 3 7 11 
cc(c)c([nH])[oH]:
2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 4 2 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 4 
cc(c)c([nH])[sH]:
5 0 0 1 0 0 0 0 0 0 0 0 0 0 1 2 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 0 4 1 
cc(c)c([sH])[nH2+]:
0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cc(c)c(c)c:
2 6 10 16 24 23 6 6 12 8 8 7 17 22 18 13 4 4 2 8 12 23 25 21 16 5 2 5 9 9 28 21 16 5 6 3 
cc(c)n([nH2])[nH2]:
1 2 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cn([nH2])S(=O)(=O)C:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 
cn([nH2])c([nH])[sH]:
1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cn([nH2])c(c)[nH2]:
0 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cn([nH2])c(c)[nH]:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 
cn([nH2])c(c)c:
2 0 0 3 9 4 2 2 3 2 0 0 2 1 3 0 2 0 0 0 1 1 7 3 6 0 6 2 1 3 3 3 3 1 0 0 
cn(c)C1CC1:
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cn(c)S(=O)(=O)c:
0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 
cn(c)c(c)[nH2]:
3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cn(c)c(c)[nH]:
0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 
cn(c)c(c)[oH]:
0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cn(c)c(c)[sH]:
0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
cn(c)c(c)c:
1 0 1 2 2 3 7 2 4 5 8 2 1 0 0 0 0 2 0 1 2 5 3 2 3 6 5 4 8 1 2 1 1 0 0 0