1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94
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# Mixture of V2000 and V3000 MDL Mofile/Chemical table file strings
# Taken from https://www.daylight.com/meetings/mug05/Kappler/ctfile.pdf
"0"
"1"
"2"
"3"
"4"
"5"
"6"
"7"
"8"
"9"
"+"
"-"
"."
","
" "
" "
" "
" "
" "
"V2000"
"V3000"
"M"
"CHG"
"ISO"
"END"
"RAD"
"H0"
"H1"
"H2"
"H3"
"SUP"
"MUL"
"SRU"
"MON"
"MER"
"COP"
"CRO"
"MOD"
"GRA"
"COM"
"MIX"
"FOR"
"DAT"
"ANY"
"GEN"
"HH"
"HT"
"EU"
"SBV"
"SCD"
"SED"
"MPA"
"SAP"
"SCL"
"REG"
"SBT"
"$3D"
"M $3D"
"M $3D -1 0 POINT_1"
"M $3D -4 1 N_TO_AROM"
"M $3D -5 2 PLANE_2"
"M $3D -6 3 PLANE_1"
"M $3D -7 4 ARO_CENTER"
"M $3D -8 5 ARO_NORMAL"
"M $3D -9 6 L"
"M $3D-12 7 THETA1"
"M $3D-13 8 THETA2"
"M $3D-15 9 DIHED1"
"M $3D-16 10 EXCL_SPHERE"
"M $3D-17"
"M $3D 4"
"M $3D 1 2 3 4"
"M $3D 7 0 CNDO.CHARGE"
"M $3D 9 0 BOND.LENGTH"
"M $3D 12 0 CHARGE"
# V3000
"M V30 "
"V30 BEGIN CTAB"
"V30"
"COUNTS 6 5 0 0 1"
"BEGIN"
"ATOM"
"CTAB"
"BOND"
"END"
"CFG="
"CFG"
"MASS"
"="
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