/IDENT 1 1 ??? /NAME 1 1 C9H8O4 /HISTORY 1 1 csclient.t 3.383 000 07/07/2015 apache 4/20/2024 09:07:45 x86_64-fscadl- /MOLECULS 1 1 1 1 21 /VALENCE 1 1 1 /ATOMS 21 21 1 6 0 1 3 2 6 0 4 6 3 6 0 7 9 4 6 0 10 12 5 6 0 13 16 6 6 0 17 19 7 6 0 20 22 8 8 4 23 23 9 8 4 24 24 10 8 4 25 26 11 6 0 27 29 12 6 0 30 32 13 8 4 33 34 14 1 0 35 35 15 1 0 36 36 16 1 0 37 37 17 1 0 38 38 18 1 0 39 39 19 1 0 40 40 20 1 0 41 41 21 1 0 42 42 /BONDS 42 42 1 1 3 2 2 1 6 1 3 1 15 1 4 2 4 2 5 2 7 1 6 2 16 1 7 3 1 2 8 3 4 1 9 3 17 1 10 4 2 2 11 4 3 1 12 4 18 1 13 5 12 1 14 5 19 1 15 5 20 1 16 5 21 1 17 6 1 1 18 6 7 2 19 6 11 1 20 7 2 1 21 7 6 2 22 7 13 1 23 8 11 2 24 9 12 2 25 10 11 1 26 10 14 1 27 11 6 1 28 11 8 2 29 11 10 1 30 12 5 1 31 12 9 2 32 12 13 1 33 13 7 1 34 13 12 1 35 14 10 1 36 15 1 1 37 16 2 1 38 17 3 1 39 18 4 1 40 19 5 1 41 20 5 1 42 21 5 1 /3DCOORD 21 21 1 2.2393 -0.3791 0.263 2 0.8424 1.9231 -0.4249 3 2.8709 0.8456 0.2722 4 2.1751 1.9935 -0.0703 5 -3.4838 0.4953 -0.0896 6 0.891 -0.4647 -0.0939 7 0.1908 0.6991 -0.4402 8 -0.9633 -1.8425 -0.4185 9 -1.6531 0.8889 1.3406 10 0.8857 -2.8883 0.2267 11 0.209 -1.772 -0.1069 12 -2.0185 0.6853 0.2071 13 -1.1189 0.6285 -0.7886 14 0.3962 -3.7219 0.2035 15 2.7867 -1.2719 0.5268 16 0.3069 2.8224 -0.6911 17 3.913 0.9108 0.5482 18 2.6781 2.9492 -0.0604 19 -3.736 -0.5623 -0.012 20 -4.0763 1.0637 0.6273 21 -3.6988 0.8471 -1.0986 /ENSPROP 0 4 E_HASHSY Perturbed stereospecific ensemble hashcode /EHASHSY 1 1 045DA3288E1A0233 /ENSPROP 0 4 E_IS_SEARCH_STRUCTURE I /IS_SEARC 1 1 0 /ENSPROP 0 4 E_HASHISY Perturbed ensemble stereo hashcode, with isotope labelling /HASHISY 1 1 045DA3288E1A0233 /MOLPROP 0 4 M_HASHSY Perturbed stereospecific molecule hashcode /MHASHSY 1 1 045DA3288E1A0233 /MOLPROP 0 4 M_HASHISY Perturbed molecule stereo hashcode, with isotope labels /HASHISY 1 1 045DA3288E1A0233 /ATOPROP 0 4 A_HCOUNT Number of classically bonded hydrogen atoms I /HNEIG 21 21 1 1 1 1 3 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 /ATOPROP 0 4 A_VALENCE Number of classical bond valences I /ANVALS 21 21 4 4 4 4 4 4 4 2 2 2 4 4 2 1 1 1 1 1 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 21 21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 /ATOPROP 0 4 A_FORMAL_CHARGE [E] Nominal atom charge I /ACHARGE 21 21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 /ATOPROP 0 4 A_ARORING_COUNT Number of aromatic rings the atom is member of I /AROATOM 21 21 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 /ATOPROP 0 4 A_ISAROMATIC Flag whether atom is member of aromatic ring or not I /AROATOM 21 21 1 1 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 /ATOPROP 0 4 A_HYDROGEN_BONDING Classification of H-Bonding Donor/Acceptor Potential I /HYDROGEN 21 21 0 0 0 0 0 0 0 3 3 3 0 0 3 1 0 0 0 0 0 0 0 /ATOPROP 0 4 A_RING_SIZE_BITS Bit mask for ring sizes the atom participates in /RING_SIZ 21 21 0000000000000040 0000000000000040 0000000000000040 0000000000000040 0000000000000000 0000000000000040 0000000000000040 0000000000000000 0000000000000000 0000000000000000 0000000000000000 0000000000000000 0000000000000000 0000000000000000 0000000000000000 0000000000000000 0000000000000000 0000000000000000 0000000000000000 0000000000000000 0000000000000000 /ATOPROP 0 4 A_BRIDGEHEAD Flag indicating atom is bridgehead I /BRIDGEHE 21 21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 /ATOPROP 0 4 A_GEOMETRY Identifier for the geometry of an atom (terminal, tetrahedral, etc.) I /GEOMETRY 21 21 3 3 3 3 4 3 3 3 3 3 3 3 3 1 1 1 1 1 1 1 1 /ATOPROP 0 4 A_VERTEX_DEGREE Number of neighbors which are real atoms and are connected by vb/complex bonds I /VERTEX_D 21 21 3 3 3 3 4 3 3 1 1 2 3 3 2 1 1 1 1 1 1 1 1 /ATOPROP 0 4 A_RING_BOND_COUNT Number of ring bonds atom is part of I /RING_BON 21 21 2 2 2 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 /BONPROP 0 4 B_ARORING_COUNT Number of aromatic rings the bond is member of I /AROBOND 42 42 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 0 1 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 /ENDBLOCK 0 0