<title>Bit String Criteria
</title>
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Supporting Information<br>
Criteria for defining bit strings for ligand residues
<pre>
Bit   1 is set to 1 if element H is present
Bit   2 is set to 1 if element He is present
Bit   3 is set to 1 if element Li is present
Bit   4 is set to 1 if element Be is present
Bit   5 is set to 1 if element B is present 
Bit   6 is set to 1 if element C is present 
Bit   7 is set to 1 if element N is present 
Bit   8 is set to 1 if element O is present 
Bit   9 is set to 1 if element F is present 
Bit  10 is set to 1 if element Ne is present
Bit  11 is set to 1 if element Na is present
Bit  12 is set to 1 if element Mg is present
Bit  13 is set to 1 if element Al is present
Bit  14 is set to 1 if element Si is present
Bit  15 is set to 1 if element P is present 
Bit  16 is set to 1 if element S is present 
Bit  17 is set to 1 if element Cl is present
Bit  18 is set to 1 if element Ar is present
Bit  19 is set to 1 if element K is present 
Bit  20 is set to 1 if element Ca is present
Bit  21 is set to 1 if element Sc is present
Bit  22 is set to 1 if element Ti is present
Bit  23 is set to 1 if element V is present 
Bit  24 is set to 1 if element Cr is present
Bit  25 is set to 1 if element Mn is present
Bit  26 is set to 1 if element Fe is present
Bit  27 is set to 1 if element Co is present
Bit  28 is set to 1 if element Ni is present
Bit  29 is set to 1 if element Cu is present
Bit  30 is set to 1 if element Zn is present
Bit  31 is set to 1 if element Ga is present
Bit  32 is set to 1 if element Ge is present
Bit  33 is set to 1 if element As is present
Bit  34 is set to 1 if element Se is present
Bit  35 is set to 1 if element Br is present
Bit  36 is set to 1 if element Kr is present
Bit  37 is set to 1 if element Rb is present
Bit  38 is set to 1 if element Sr is present
Bit  39 is set to 1 if element Y is present 
Bit  40 is set to 1 if element Zr is present
Bit  41 is set to 1 if element Nb is present
Bit  42 is set to 1 if element Mo is present
Bit  43 is set to 1 if element Tc is present
Bit  44 is set to 1 if element Ru is present
Bit  45 is set to 1 if element Rh is present
Bit  46 is set to 1 if element Pd is present
Bit  47 is set to 1 if element Ag is present
Bit  48 is set to 1 if element Cd is present
Bit  49 is set to 1 if element In is present
Bit  50 is set to 1 if element Sn is present
Bit  51 is set to 1 if element Sb is present
Bit  52 is set to 1 if element Te is present
Bit  53 is set to 1 if element I is present 
Bit  54 is set to 1 if element Xe is present
Bit  55 is set to 1 if element Cs is present
Bit  56 is set to 1 if element Ba is present
Bit  57 is set to 1 if element La is present
Bit  58 is set to 1 if element Ce is present
Bit  59 is set to 1 if element Pr is present
Bit  60 is set to 1 if element Nd is present
Bit  61 is set to 1 if element Pm is present
Bit  62 is set to 1 if element Sm is present
Bit  63 is set to 1 if element Eu is present
Bit  64 is set to 1 if element Gd is present
Bit  65 is set to 1 if element Tb is present
Bit  66 is set to 1 if element Dy is present
Bit  67 is set to 1 if element Ho is present
Bit  68 is set to 1 if element Er is present
Bit  69 is set to 1 if element Tm is present
Bit  70 is set to 1 if element Yb is present
Bit  71 is set to 1 if element Lu is present
Bit  72 is set to 1 if element Hf is present
Bit  73 is set to 1 if element Ta is present
Bit  74 is set to 1 if element W is present 
Bit  75 is set to 1 if element Re is present
Bit  76 is set to 1 if element Os is present
Bit  77 is set to 1 if element Ir is present
Bit  78 is set to 1 if element Pt is present
Bit  79 is set to 1 if element Au is present
Bit  80 is set to 1 if element Hg is present
Bit  81 is set to 1 if element Tl is present
Bit  82 is set to 1 if element Pb is present
Bit  83 is set to 1 if element Bi is present
Bit  84 is set to 1 if element Po is present
Bit  85 is set to 1 if element At is present
Bit  86 is set to 1 if element Rn is present
Bit  87 is set to 1 if element Fr is present
Bit  88 is set to 1 if element Ra is present
Bit  89 is set to 1 if element Ac is present
Bit  90 is set to 1 if element Th is present
Bit  90 is set to 1 if element Pa is present
Bit  92 is set to 1 if element U is present 
Bit  93 is  unused
Bit  94 is  unused
Bit  95 is  unused
Bit  96 is  unused
Bit  97 is  unused
Bit  98 is  unused
Bit  99 is  unused
Bit 100 is set to 1 if any metal is present
Bit 101 is set to 1 if any GpI element (excluding hydrogen) is present (Li-Fr)
Bit 102 is set to 1 if any GpII element is present (Be-Ra)
Bit 103 is set to 1 if any GpIII element is present (B-Tl)
Bit 104 is set to 1 if any GpIV element is present (C-Pb)
Bit 105 is set to 1 if any GpV element is present (N-Bi)
Bit 106 is set to 1 if any GpVI element is present (O-Po)
Bit 107 is set to 1 if any halogen (Gp VII) is present (F-At)
Bit 108 is set to 1 if any noble gas (Gp VIII) is present (He-Rn)
Bit 109 is set to 1 if any non-transition metal is present
Bit 110 is set to 1 if any transition or f-block metal is present
Bit 111 is set to 1 if 5 or more atoms of H are present
Bit 112 is set to 1 if 5 or more atoms of C are present
Bit 113 is set to 1 if 5 or more atoms of N are present
Bit 114 is set to 1 if 5 or more atoms of O are present
Bit 115 is set to 1 if 25 or more atoms of H are present
Bit 116 is set to 1 if 25 or more atoms of C are present
Bit 117 is unused
Bit 118 is unused
Bit 119 is unused
Bit 120 is unused
Bit 121 is set to 1 if C-H single bond is present
Bit 122 is set to 1 if C-C single bond is present
Bit 123 is set to 1 if C-N single bond is present
Bit 124 is set to 1 if C-O single bond is present
Bit 125 is set to 1 if C-Hal single bond is present
Bit 126 is set to 1 if C-P/As single bond is present
Bit 127 is set to 1 if C-S/Se single bond is present
Bit 128 is set to 1 if C=C double or other non-single bond is present
Bit 129 is set to 1 if C=N double or other non-single bond is present
Bit 130 is set to 1 if C=O double or other non-single bond is present
Bit 131 is set to 1 if C=P/As double or other non-single bond is present
Bit 132 is set to 1 if C=S/Se double or other non-single bond is present
Bit 133 is set to 1 if N-N single bond is present
Bit 134 is set to 1 if N-O single bond is present
Bit 135 is set to 1 if O-O single bond is present
Bit 136 is set to 1 if N-H single bond is present
Bit 137 is set to 1 if O-H single bond is present
Bit 138 is set to 1 if P-H single bond is present
Bit 139 is set to 1 if S-H single bond is present
Bit 140 is set to 1 if Hal-H single bond is present
Bit 141 is set to 1 if O-S/Se single bond is present
Bit 142 is set to 1 if N-S/Se single bond is present
Bit 143 is set to 1 if S/Se-S/Se single bond is present
Bit 144 is set to 1 if S/Se=S/Se double or other non-single bond is present
Bit 145 is set to 1 if Hal-Hal single bond is present
Bit 146 is set to 1 if Fe..C bond of any bond order is present
Bit 147 is set to 1 if Fe..S/Se bond of any bond order is present
Bit 148 is set to 1 if Si...C bond of any bond order is present
Bit 149 is set to 1 if Si...O bond of any bond order is present
Bit 150 is set to 1 if N=N double or other non-single bond is present
Bit 151 is set to 1 if N=O double or other non-single bond is present
Bit 152 is set to 1 if O=O double or other non-single bond is present
Bit 153 is set to 1 if O=S/Se double or other non-single bond is present
Bit 154 is set to 1 if N=S/Se double or other non-single bond is present
Bit 155 is set to 1 if Si...Si bond of any bond order is present
Bit 156 is set to 1 if B...B bond of any bond order is present
Bit 157 is set to 1 if B...C bond of any bond order is present
Bit 158 is set to 1 if B-H single bond is present
Bit 159 is set to 1 if B...O bond of any bond order is present
Bit 160 is unused
Bit 161 is set to 1 if 5 or more C-H single bonds are present
Bit 162 is set to 1 if 5 or more C-C single bonds are present
Bit 163 is set to 1 if 5 or more C=C non-single bonds are present
Bit 164 is set to 1 if 5 or more O-H single bonds are present
Bit 165 is set to 1 if 5 or more N-H single bonds are present
Bit 166 is set to 1 if 25 or more C-H single bonds are present
Bit 167 is set to 1 if 25 or more C-C single bonds are present
Bit 168 is set to 1 if 25 or more C=C non-single bonds are present
Bit 169 is unused
Bit 170 is unused
Bit 171 is set to 1 if 5 or more C-N single bonds are present
Bit 172 is set to 1 if 5 or more C-O single bonds are present
Bit 173 is set to 1 if 5 or more C=O non-single bonds are present
Bit 174 is set to 1 if SATIS code 0601010606 is present
Bit 175 is set to 1 if SATIS code 0601010606 is present 2 or more times
Bit 176 is set to 1 if SATIS code 0601010606 is present 3 or more times
Bit 177 is set to 1 if SATIS code 0601010606 is present 10 or more times
Bit 178 is set to 1 if SATIS code 0601060699 is present
Bit 179 is set to 1 if SATIS code 0601060699 is present 4 or more times
Bit 180 is set to 1 if SATIS code 0601060699 is present 8 or more times
Bit 181 is set to 1 if BLEEP atom type 601 is present
Bit 182 is set to 1 if BLEEP atom type 602 is present 
Bit 183 is set to 1 if BLEEP atom type 603 is present
Bit 184 is set to 1 if BLEEP atom type 604 is present
Bit 185 is set to 1 if BLEEP atom type 605 is present
Bit 186 is set to 1 if BLEEP atom type 607 is present
Bit 187 is set to 1 if BLEEP atom type 610 is present
Bit 188 is set to 1 if BLEEP atom type 612 is present
Bit 189 is set to 1 if BLEEP atom type 613 is present
Bit 190 is set to 1 if BLEEP atom type 701 is present
Bit 191 is set to 1 if BLEEP atom type 702 is present
Bit 192 is set to 1 if BLEEP atom type 703 is present
Bit 193 is set to 1 if BLEEP atom type 704 is present
Bit 194 is set to 1 if BLEEP atom type 706 is present
Bit 195 is set to 1 if BLEEP atom type 801 is present
Bit 196 is set to 1 if BLEEP atom type 802 is present
Bit 197 is set to 1 if BLEEP atom type 803 is present
Bit 198 is set to 1 if BLEEP atom type 804 is present
Bit 199 is set to 1 if BLEEP atom type 805 is present
Bit 200 is set to 1 if BLEEP atom type 806 is present
Bit 201 is set to 1 if BLEEP atom type 807 is present
Bit 202 is set to 1 if BLEEP atom type 1601 is present
Bit 203 is set to 1 if BLEEP atom type 1602 is present
Bit 204 is set to 1 if BLEEP atom type 601 is present 5 or more times
Bit 205 is set to 1 if BLEEP atom type 602 is present 5 or more times
Bit 206 is set to 1 if BLEEP atom type 617 is present
Bit 207 is set to 1 if BLEEP atom type 708 is present
Bit 208 is set to 1 if BLEEP atom type 808 is present
Bit 209 is set to 1 if BLEEP atom type 606 is present
Bit 210 is set to 1 if BLEEP atom type 608 is present 
Bit 211 is set to 1 if BLEEP atom type 1603 is present
Bit 212 is set to 1 if BLEEP atom type 802 is present 3 or more times
Bit 213 is set to 1 if BLEEP atom type 803 is present 3 or more times
Bits 214-240 are unused

Currently 199 bits are used.
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