BENZOIC ACID, 3-CHLORO- USERSTR 07209813162D 1 1.0 0.0 162551 CAS rn = 535808, Library ID = 1 10 10 0 0 0 0 0 0 0 0 0 9.0000 -49.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -9.0000 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -50.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -9.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 21.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -9.0000 21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 $$$$ HISTAMINE DIHYDROCHLORIDE USERSTR 07209813162D 1 1.0 0.0 1577 CAS rn = 51456, Library ID = 2 8 8 0 0 0 0 0 0 0 0 0 -41.0000 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -41.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -25.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 7.0000 -33.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 41.0000 -33.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 $$$$ PHENOL, 2,4-DICHLORO- USERSTR 07209813162D 1 1.0 0.0 249778 CAS rn = 120832, Library ID = 3 9 9 0 0 0 0 0 0 0 0 0 -10.0000 -15.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -10.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 45.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 45.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 $$$$ TRIDECANE USERSTR 07209813162D 1 1.0 0.0 61976 CAS rn = 629505, Library ID = 4 13 12 0 0 0 0 0 0 0 0 0 7.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 42.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -62.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 59.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -79.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 77.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -97.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 94.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -114.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 $$$$ 2-UNDECANONE USERSTR 07209813162D 1 1.0 0.0 114318 CAS rn = 112129, Library ID = 5 12 11 0 0 0 0 0 0 0 0 0 17.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 69.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 69.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 87.0000 -30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -69.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -87.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 $$$$ CLOROPHENE USERSTR 07209813162D 1 1.0 0.0 232679 CAS rn = 120321, Library ID = 6 15 16 0 0 0 0 0 0 0 0 0 0.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 18.0000 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 18.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 -34.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 -55.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -52.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 34.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 25.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 52.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 $$$$ PIPERAZINE USERSTR 07209813162D 1 1.0 0.0 19432 CAS rn = 110850, Library ID = 7 6 6 0 0 0 0 0 0 0 0 0 -27.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 7.0000 25.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -10.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 $$$$ THREONINE USERSTR 07209813162D 1 1.0 0.0 26149 CAS rn = 72195, Library ID = 8 8 7 0 0 0 0 0 0 0 0 0 7.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 40.0000 0.0000 N 0 0 0 0 0 0 0 0 0 7.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -45.0000 20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 $$$$ 1-BUTANAMINE, N-BUTYL-N-NITROSO- USERSTR 07209813162D 1 1.0 0.0 5552 CAS rn = 924163, Library ID = 9 11 10 0 0 0 0 0 0 0 0 0 -69.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 -33.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -18.0000 -34.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 -24.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -1.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 17.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 34.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 51.0000 -37.0000 0.0000 C 0 0 0 0 0 0 0 0 0 69.0000 -27.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 $$$$ 2-PROPENOIC ACID USERSTR 07209813162D 1 1.0 0.0 149284 CAS rn = 79107, Library ID = 10 5 4 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -36.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 16.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 $$$$ BENZENE, 1,4-DIMETHOXY- USERSTR 07209813162D 1 1.0 0.0 113405 CAS rn = 150787, Library ID = 11 10 10 0 0 0 0 0 0 0 0 0 7.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -25.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 55.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 65.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 $$$$ 1,1'-BIPHENYL, 4-NITRO- USERSTR 07209813162D 1 1.0 0.0 125464 CAS rn = 92933, Library ID = 12 15 16 0 0 0 0 0 0 0 0 0 -10.0000 69.0000 0.0000 N 0 0 0 0 0 0 0 0 0 7.0000 79.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 80.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 $$$$ PHENOL, 2-METHOXY-4-(1-PROPENYL)- USERSTR 07209813162D 1 1.0 0.0 113236 CAS rn = 97541, Library ID = 13 12 12 0 0 0 0 0 0 0 0 0 -1.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 -25.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -19.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -53.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -36.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 55.0000 0.0000 C 0 0 0 0 0 0 0 0 0 33.0000 65.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 $$$$ UNDECYLENIC ACID USERSTR 07209813162D 1 1.0 0.0 227712 CAS rn = 112389, Library ID = 14 13 12 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -53.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 33.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -71.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 51.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -88.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 68.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -88.0000 30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -105.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 85.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 $$$$ PHENOL, 2,6-DIMETHYL- USERSTR 07209813162D 1 1.0 0.0 228776 CAS rn = 576261, Library ID = 15 9 9 0 0 0 0 0 0 0 0 0 -10.0000 -15.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 45.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 $$$$ BENZENE, 1,2-DICHLORO-3-NITRO- USERSTR 07209813162D 1 1.0 0.0 8298 CAS rn = 3209221, Library ID = 16 11 11 0 0 0 0 0 0 0 0 0 5.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0000 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 -23.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -24.0000 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -24.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 10.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 5.0000 10.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 35.0000 -40.0000 0.0000 O 0 0 0 0 0 0 0 0 0 35.0000 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 7 2 0 0 0 0 4 10 2 0 0 0 0 4 11 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 $$$$ BENZYL NITRILE USERSTR 07209813162D 1 1.0 0.0 118645 CAS rn = 140294, Library ID = 17 9 9 0 0 0 0 0 0 0 0 0 7.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 24.0000 -20.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -27.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 3 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 $$$$ ETHENE, CHLORO- USERSTR 07209813162D 1 1.0 0.0 35018 CAS rn = 75014, Library ID = 18 3 2 0 0 0 0 0 0 0 0 0 -17.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -19.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 $$$$ DIBUTYL PHTHALATE USERSTR 07209813162D 1 1.0 0.0 114974 CAS rn = 84742, Library ID = 19 20 20 0 0 0 0 0 0 0 0 0 -52.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -35.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -35.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -69.0000 -50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -69.0000 -70.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -35.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -87.0000 -80.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 69.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 87.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 $$$$ SULFADIAZINE USERSTR 07209813162D 1 1.0 0.0 248149 CAS rn = 68359, Library ID = 20 17 18 0 0 0 0 0 0 0 0 0 -34.0000 13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 69.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 -36.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -51.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 -17.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -26.0000 0.0000 S 0 0 0 0 0 0 0 0 0 -51.0000 -17.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -68.0000 13.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -9.0000 -43.0000 0.0000 O 0 0 0 0 0 0 0 0 0 10.0000 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 18.0000 -36.0000 0.0000 N 0 0 0 0 0 0 0 0 0 35.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 69.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 52.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 $$$$ TRICHLOROACETIC ACID USERSTR 07209813162D 1 1.0 0.0 154630 CAS rn = 76039, Library ID = 21 7 6 0 0 0 0 0 0 0 0 0 16.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0000 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -5.0000 -35.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -25.0000 -15.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 26.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 25.0000 -32.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 $$$$ 1,4-BENZENEDIAMINE USERSTR 07209813162D 1 1.0 0.0 164959 CAS rn = 106503, Library ID = 22 8 8 0 0 0 0 0 0 0 0 0 19.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 -32.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 39.0000 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -10.0000 -32.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -20.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -39.0000 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 2 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 $$$$ 1-PROPANOL, 2,3-DIBROMO-, PHOSPHATE (3:1) USERSTR 07209813162D 1 1.0 0.0 32646 CAS rn = 126727, Library ID = 23 20 19 0 0 0 0 0 0 0 0 0 -20.0000 -36.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -36.0000 0.0000 P 0 0 0 0 0 0 0 0 0 20.0000 -36.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -16.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -57.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -30.0000 -53.0000 0.0000 C 0 0 0 0 0 0 0 0 0 30.0000 -53.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -50.0000 -53.0000 0.0000 C 0 0 0 0 0 0 0 0 0 50.0000 -53.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -60.0000 -71.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -60.0000 -36.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 60.0000 -70.0000 0.0000 C 0 0 0 0 0 0 0 0 0 60.0000 -36.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 35.0000 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 24.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 -80.0000 -71.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 80.0000 -70.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 35.0000 42.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 $$$$ BENZENE USERSTR 07209813162D 1 1.0 0.0 114388 CAS rn = 71432, Library ID = 24 6 6 0 0 0 0 0 0 0 0 0 -27.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 $$$$ NAPHTHALENE, 1-METHYL- USERSTR 07209813162D 1 1.0 0.0 53607 CAS rn = 90120, Library ID = 25 11 12 0 0 0 0 0 0 0 0 0 17.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -45.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 $$$$ BENZENAMINE, 2-METHOXY-5-NITRO- USERSTR 07209813162D 1 1.0 0.0 70828 CAS rn = 99592, Library ID = 26 12 12 0 0 0 0 0 0 0 0 0 20.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 10.0000 -41.0000 0.0000 C 0 0 0 0 0 0 0 0 0 10.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 40.0000 -23.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -9.0000 -41.0000 0.0000 C 0 0 0 0 0 0 0 0 0 20.0000 -58.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -19.0000 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -20.0000 11.0000 0.0000 N 0 0 0 0 0 0 0 0 0 40.0000 -58.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -40.0000 11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 28.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 8 2 0 0 0 0 5 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 $$$$ DEHYDROACETIC ACID USERSTR 07209813162D 1 1.0 0.0 229957 CAS rn = 520456, Library ID = 27 12 12 0 0 0 0 0 0 0 0 0 -27.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -31.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 29.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 7.0000 30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 39.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 $$$$ SILANE, DICHLORODIMETHYL- USERSTR 07209813162D 1 1.0 0.0 133651 CAS rn = 75785, Library ID = 28 5 4 0 0 0 0 0 0 0 0 0 -20.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -15.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -35.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 20.0000 -15.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 $$$$ HALAZONE USERSTR 07209813162D 1 1.0 0.0 120725 CAS rn = 80137, Library ID = 29 15 15 0 0 0 0 0 0 0 0 0 -10.0000 -35.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -10.0000 -15.0000 0.0000 S 0 0 0 0 0 0 0 0 0 -30.0000 -15.0000 0.0000 O 0 0 0 0 0 0 0 0 0 10.0000 -15.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 -45.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.0000 -45.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -27.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 45.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 65.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 75.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 75.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 $$$$ BENZENE, 1-METHYL-3-NITRO- USERSTR 07209813162D 1 1.0 0.0 69554 CAS rn = 99081, Library ID = 30 10 10 0 0 0 0 0 0 0 0 0 9.0000 -49.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -9.0000 -40.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -26.0000 -50.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -9.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 $$$$ TOLBUTAMIDE USERSTR 07209813162D 1 1.0 0.0 190858 CAS rn = 64777, Library ID = 31 18 18 0 0 0 0 0 0 0 0 0 -42.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -42.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -59.0000 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -59.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -24.0000 -25.0000 0.0000 S 0 0 0 0 0 0 0 0 0 -76.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -76.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -94.0000 14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -7.0000 -35.0000 0.0000 N 0 0 0 0 0 0 0 0 0 9.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 -43.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -14.0000 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 9.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 27.0000 -36.0000 0.0000 N 0 0 0 0 0 0 0 0 0 44.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 61.0000 -36.0000 0.0000 C 0 0 0 0 0 0 0 0 0 78.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 95.0000 -36.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 $$$$ METHANE, BROMODICHLORO- USERSTR 07209813162D 1 1.0 0.0 107327 CAS rn = 75274, Library ID = 32 4 3 0 0 0 0 0 0 0 0 0 17.0000 -30.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -17.0000 -30.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 $$$$ 2-PROPENOIC ACID, BUTYL ESTER USERSTR 07209813162D 1 1.0 0.0 2729 CAS rn = 141322, Library ID = 33 9 8 0 0 0 0 0 0 0 0 0 -19.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -36.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -53.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -71.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 33.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 51.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 $$$$ BENZENE, 1-CHLORO-2-METHYL- USERSTR 07209813162D 1 1.0 0.0 20626 CAS rn = 95498, Library ID = 34 8 8 0 0 0 0 0 0 0 0 0 26.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -45.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -26.0000 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 $$$$ 2-PROPENENITRILE, 2-METHYL- USERSTR 07209813162D 1 1.0 0.0 35004 CAS rn = 126987, Library ID = 35 5 4 0 0 0 0 0 0 0 0 0 -5.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 15.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 24.0000 -32.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -25.0000 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 3 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 $$$$ BENZENE, (1-METHYLETHYL)- USERSTR 07209813162D 1 1.0 0.0 114201 CAS rn = 98828, Library ID = 36 9 9 0 0 0 0 0 0 0 0 0 -27.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 $$$$ PYRIDINE, 2-METHYL- USERSTR 07209813162D 1 1.0 0.0 19602 CAS rn = 109068, Library ID = 37 7 7 0 0 0 0 0 0 0 0 0 -10.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -27.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 45.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 $$$$ BENZENE, 1,2-DICHLORO- USERSTR 07209813162D 1 1.0 0.0 4371 CAS rn = 95501, Library ID = 38 8 8 0 0 0 0 0 0 0 0 0 26.0000 -25.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 9.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -45.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -26.0000 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 $$$$ PYRIDINE USERSTR 07209813162D 1 1.0 0.0 62073 CAS rn = 110861, Library ID = 39 6 6 0 0 0 0 0 0 0 0 0 -27.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 $$$$ N-HEXADECANOIC ACID USERSTR 07209813162D 1 1.0 0.0 151973 CAS rn = 57103, Library ID = 40 18 17 0 0 0 0 0 0 0 0 0 -45.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -62.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -79.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -97.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -114.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 42.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -131.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 59.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -131.0000 30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -149.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 77.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 94.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 111.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 129.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 $$$$ INOSINE USERSTR 07209813162D 1 1.0 0.0 13027 CAS rn = 58639, Library ID = 41 19 21 0 0 0 0 0 0 0 0 0 21.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 38.0000 16.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 21.0000 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0000 30.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -9.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 38.0000 -27.0000 0.0000 O 0 0 0 0 0 0 0 0 0 2.0000 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -23.0000 36.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0000 46.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.0000 -41.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -23.0000 56.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -40.0000 26.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -4.0000 62.0000 0.0000 N 0 0 0 0 0 0 0 0 0 10.0000 -56.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -40.0000 66.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -58.0000 36.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -40.0000 86.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -58.0000 56.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 $$$$ BROXYQUINOLINE USERSTR 07209813162D 1 1.0 0.0 230765 CAS rn = 521744, Library ID = 42 13 14 0 0 0 0 0 0 0 0 0 -3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0000 -22.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -21.0000 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 14.0000 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -21.0000 28.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -38.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 31.0000 -2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 14.0000 28.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0000 38.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -38.0000 38.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -55.0000 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0000 58.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 -55.0000 28.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 $$$$ BENZENAMINE, 3,4-DICHLORO- USERSTR 07209813162D 1 1.0 0.0 27281 CAS rn = 95761, Library ID = 43 9 9 0 0 0 0 0 0 0 0 0 18.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 18.0000 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1.0000 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -44.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -17.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 -24.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 8 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 $$$$ 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE USERSTR 07209813162D 1 1.0 0.0 239163 CAS rn = 59665, Library ID = 44 13 13 0 0 0 0 0 0 0 0 0 13.0000 14.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -7.0000 14.0000 0.0000 N 0 0 0 0 0 0 0 0 0 19.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -13.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 -15.0000 0.0000 S 0 0 0 0 0 0 0 0 0 -32.0000 -10.0000 0.0000 N 0 0 0 0 0 0 0 0 0 38.0000 -10.0000 0.0000 S 0 0 0 0 0 0 0 0 0 -36.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -55.0000 -37.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -21.0000 -43.0000 0.0000 C 0 0 0 0 0 0 0 0 0 31.0000 -29.0000 0.0000 O 0 0 0 0 0 0 0 0 0 56.0000 -17.0000 0.0000 N 0 0 0 0 0 0 0 0 0 44.0000 8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 7 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 $$$$ BENZENE, TERT-BUTYL- USERSTR 07209813162D 1 1.0 0.0 60798 CAS rn = 98066, Library ID = 45 10 10 0 0 0 0 0 0 0 0 0 18.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 18.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -36.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 21.0000 -36.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -20.0000 -36.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -55.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 $$$$ P-BENZOQUINONE USERSTR 07209813162D 1 1.0 0.0 1437 CAS rn = 106514, Library ID = 46 8 8 0 0 0 0 0 0 0 0 0 -10.0000 -25.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 55.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 $$$$ FLUOROURACIL USERSTR 07209813162D 1 1.0 0.0 230123 CAS rn = 51218, Library ID = 47 9 9 0 0 0 0 0 0 0 0 0 -17.0000 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -34.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 -4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 1.0000 -44.0000 0.0000 N 0 0 0 0 0 0 0 0 0 18.0000 -34.0000 0.0000 C 0 0 0 0 0 0 0 0 0 18.0000 -14.0000 0.0000 N 0 0 0 0 0 0 0 0 0 34.0000 -44.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1.0000 15.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 2 0 0 0 0 3 7 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 $$$$ 1-BUTANOL, 3-METHYL-, ACETATE USERSTR 07209813162D 1 1.0 0.0 228850 CAS rn = 123922, Library ID = 48 9 8 0 0 0 0 0 0 0 0 0 -34.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -29.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 -29.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 18.0000 -29.0000 0.0000 O 0 0 0 0 0 0 0 0 0 35.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 -29.0000 0.0000 O 0 0 0 0 0 0 0 0 0 35.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 $$$$ TRIBUTYL PHOSPHATE USERSTR 07209813162D 1 1.0 0.0 154673 CAS rn = 126738, Library ID = 49 17 16 0 0 0 0 0 0 0 0 0 -20.0000 -37.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -37.0000 0.0000 P 0 0 0 0 0 0 0 0 0 20.0000 -37.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -17.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -58.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -30.0000 -54.0000 0.0000 C 0 0 0 0 0 0 0 0 0 29.0000 -54.0000 0.0000 C 0 0 0 0 0 0 0 0 0 18.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -51.0000 -54.0000 0.0000 C 0 0 0 0 0 0 0 0 0 50.0000 -54.0000 0.0000 C 0 0 0 0 0 0 0 0 0 18.0000 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -60.0000 -72.0000 0.0000 C 0 0 0 0 0 0 0 0 0 60.0000 -71.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -79.0000 -72.0000 0.0000 C 0 0 0 0 0 0 0 0 0 80.0000 -71.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 43.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 $$$$ OXYQUINOLINE USERSTR 07209813162D 1 1.0 0.0 125326 CAS rn = 148243, Library ID = 50 11 12 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 18.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 18.0000 -24.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -34.0000 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -44.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -34.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 $$$$ NAPHTHALENE, 1-CHLORO- USERSTR 07209813162D 1 1.0 0.0 228895 CAS rn = 90131, Library ID = 51 11 12 0 0 0 0 0 0 0 0 0 17.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -45.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 $$$$ DODECANE USERSTR 07209813162D 1 1.0 0.0 113962 CAS rn = 112403, Library ID = 52 12 11 0 0 0 0 0 0 0 0 0 -1.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -53.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 33.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -71.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 51.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -88.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 68.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -105.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 85.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 $$$$ ETHYLTRICHLOROSILANE USERSTR 07209813162D 1 1.0 0.0 151386 CAS rn = 115219, Library ID = 53 6 5 0 0 0 0 0 0 0 0 0 -29.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -13.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -15.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 28.0000 -15.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.0000 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 7.0000 -35.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 $$$$ SILANE, TRICHLOROMETHYL- USERSTR 07209813162D 1 1.0 0.0 154484 CAS rn = 75796, Library ID = 54 5 4 0 0 0 0 0 0 0 0 0 -20.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -15.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0.0000 -35.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 20.0000 -15.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 $$$$ M-NITROANILINE USERSTR 07209813162D 1 1.0 0.0 63856 CAS rn = 99092, Library ID = 55 10 10 0 0 0 0 0 0 0 0 0 9.0000 -49.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -9.0000 -40.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -26.0000 -50.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -9.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 21.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -9.0000 21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 $$$$ PHENOL, 2-FLUORO- USERSTR 07209813162D 1 1.0 0.0 1681 CAS rn = 367124, Library ID = 56 8 8 0 0 0 0 0 0 0 0 0 26.0000 -25.0000 0.0000 F 0 0 0 0 0 0 0 0 0 9.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -45.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -26.0000 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 $$$$ 2-PROPENAL USERSTR 07209813162D 1 1.0 0.0 18927 CAS rn = 107028, Library ID = 57 4 3 0 0 0 0 0 0 0 0 0 -1.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 19.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 2 0 0 0 0 $$$$ CARBONOTHIOIC DIHYDRAZIDE USERSTR 07209813162D 1 1.0 0.0 76367 CAS rn = 2231574, Library ID = 58 6 5 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -10.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -10.0000 30.0000 0.0000 S 0 0 0 0 0 0 0 0 0 25.0000 10.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -45.0000 10.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 $$$$ ACETIC ACID ETHENYL ESTER USERSTR 07209813162D 1 1.0 0.0 134126 CAS rn = 108054, Library ID = 59 6 5 0 0 0 0 0 0 0 0 0 -10.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 25.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 $$$$ BENZENAMINE, 2,4-DICHLORO- USERSTR 07209813162D 1 1.0 0.0 135554 CAS rn = 554007, Library ID = 60 9 9 0 0 0 0 0 0 0 0 0 -10.0000 -15.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -10.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -27.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 45.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 45.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 $$$$ .ALPHA.-METHYLSTYRENE USERSTR 07209813162D 1 1.0 0.0 2021 CAS rn = 98839, Library ID = 61 9 9 0 0 0 0 0 0 0 0 0 17.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -39.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -49.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -49.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 $$$$ BENZOFURAN USERSTR 07209813162D 1 1.0 0.0 109836 CAS rn = 271896, Library ID = 62 9 10 0 0 0 0 0 0 0 0 0 3.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 22.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -14.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 22.0000 -31.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -14.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 33.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -32.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -32.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 8 9 1 0 0 0 0 $$$$ O-CHLOROANILINE USERSTR 07209813162D 1 1.0 0.0 2617 CAS rn = 95512, Library ID = 63 8 8 0 0 0 0 0 0 0 0 0 -9.0000 -45.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -9.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 -25.0000 0.0000 N 0 0 0 0 0 0 0 0 0 9.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 $$$$ DISULFIDE, DIMETHYL USERSTR 07209813162D 1 1.0 0.0 817 CAS rn = 624920, Library ID = 64 4 3 0 0 0 0 0 0 0 0 0 -1.0000 10.0000 0.0000 S 0 0 0 0 0 0 0 0 0 -19.0000 20.0000 0.0000 S 0 0 0 0 0 0 0 0 0 -36.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 $$$$ BENZENAMINE, 4,4'-METHYLENEBIS[2-CHLORO- USERSTR 07209813162D 1 1.0 0.0 27796 CAS rn = 101144, Library ID = 65 17 18 0 0 0 0 0 0 0 0 0 0.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 34.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -69.0000 -34.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -52.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 69.0000 -36.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 52.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -69.0000 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 69.0000 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 $$$$ 2-NAPHTHALENOL USERSTR 07209813162D 1 1.0 0.0 4011 CAS rn = 135193, Library ID = 66 11 12 0 0 0 0 0 0 0 0 0 26.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 43.0000 -35.0000 0.0000 O 0 0 0 0 0 0 0 0 0 9.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 $$$$ PENTADECYLAMINE USERSTR 07209813162D 1 1.0 0.0 108535 CAS rn = 2570265, Library ID = 67 16 15 0 0 0 0 0 0 0 0 0 -78.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -96.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 60.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 43.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 130.0000 -19.0000 0.0000 N 0 0 0 0 0 0 0 0 0 112.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -61.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -113.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -130.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 78.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 95.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 14 16 1 0 0 0 0 $$$$ 1,3-CYCLOHEXADIENE, 1-METHYL-4-(1-METHYLETHYL)- USERSTR 07209813162D 1 1.0 0.0 25880 CAS rn = 99865, Library ID = 68 10 10 0 0 0 0 0 0 0 0 0 -27.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 $$$$ CYCLAMIC ACID USERSTR 07209813162D 1 1.0 0.0 230624 CAS rn = 100889, Library ID = 69 11 11 0 0 0 0 0 0 0 0 0 -26.0000 19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 -58.0000 0.0000 O 0 0 0 0 0 0 0 0 0 9.0000 -41.0000 0.0000 S 0 0 0 0 0 0 0 0 0 -8.0000 28.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 -31.0000 0.0000 N 0 0 0 0 0 0 0 0 0 9.0000 19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 -50.0000 0.0000 O 0 0 0 0 0 0 0 0 0 19.0000 -23.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 $$$$ DECANE USERSTR 07209813162D 1 1.0 0.0 3837 CAS rn = 124185, Library ID = 70 10 9 0 0 0 0 0 0 0 0 0 -1.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -53.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 33.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -71.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 51.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -88.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 68.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 $$$$ IODOQUINOL USERSTR 07209813162D 1 1.0 0.0 247914 CAS rn = 83738, Library ID = 71 13 14 0 0 0 0 0 0 0 0 0 9.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -8.0000 -34.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 -34.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 -54.0000 0.0000 I 0 0 0 0 0 0 0 0 0 -26.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 5.0000 0.0000 I 0 0 0 0 0 0 0 0 0 -8.0000 25.0000 0.0000 O 0 0 0 0 0 0 0 0 0 43.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 43.0000 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 11 1 0 0 0 0 3 9 2 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 $$$$ PHENANTHRENE USERSTR 07209813162D 1 1.0 0.0 113931 CAS rn = 85018, Library ID = 72 14 16 0 0 0 0 0 0 0 0 0 -26.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 8.0000 -39.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 43.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 43.0000 -39.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 -50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 8 2 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 $$$$ DIPHENYLAMINE USERSTR 07209813162D 1 1.0 0.0 60820 CAS rn = 122394, Library ID = 73 13 14 0 0 0 0 0 0 0 0 0 0.0000 -35.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -17.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 34.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 $$$$ OCTADECANOIC ACID USERSTR 07209813162D 1 1.0 0.0 36485 CAS rn = 57114, Library ID = 74 20 19 0 0 0 0 0 0 0 0 0 -27.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -62.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -79.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -97.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -114.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 42.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -131.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 59.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -149.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 77.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -149.0000 30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -166.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 94.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 111.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 129.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 146.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 $$$$ PROPANE, 1,2-DICHLORO- USERSTR 07209813162D 1 1.0 0.0 34549 CAS rn = 78875, Library ID = 75 5 4 0 0 0 0 0 0 0 0 0 -10.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 10.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 20.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 20.0000 -32.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -20.0000 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 $$$$ BENZENAMINE, 2-METHYL-4-[(2-METHYLPHENYL)AZO]- USERSTR 07209813162D 1 1.0 0.0 232808 CAS rn = 97563, Library ID = 76 17 18 0 0 0 0 0 0 0 0 0 8.0000 16.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -10.0000 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 26.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 43.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 36.0000 0.0000 C 0 0 0 0 0 0 0 0 0 43.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 61.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 43.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -61.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 46.0000 0.0000 C 0 0 0 0 0 0 0 0 0 61.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -78.0000 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -61.0000 36.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -78.0000 46.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 $$$$ HEPTADECANE USERSTR 07209813162D 1 1.0 0.0 107308 CAS rn = 629787, Library ID = 77 17 16 0 0 0 0 0 0 0 0 0 7.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 42.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -62.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 59.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -79.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 77.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -97.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 94.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -114.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 111.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -131.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 129.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -149.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 $$$$ 1,2-BENZENEDICARBOXYLIC ACID, DINONYL ESTER USERSTR 07209813162D 1 1.0 0.0 23667 CAS rn = 84764, Library ID = 78 30 30 0 0 0 0 0 0 0 0 0 -78.0000 20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -61.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -61.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -78.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -78.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -95.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 80.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -78.0000 80.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -95.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 60.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -26.0000 30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -61.0000 90.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -113.0000 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -113.0000 -60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -130.0000 -70.0000 0.0000 C 0 0 0 0 0 0 0 0 0 43.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -130.0000 -90.0000 0.0000 C 0 0 0 0 0 0 0 0 0 61.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -147.0000 -100.0000 0.0000 C 0 0 0 0 0 0 0 0 0 78.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -147.0000 -120.0000 0.0000 C 0 0 0 0 0 0 0 0 0 95.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 113.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 130.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 147.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 $$$$ BENZENE, 2-PROPENYL- USERSTR 07209813162D 1 1.0 0.0 2025 CAS rn = 300572, Library ID = 79 9 9 0 0 0 0 0 0 0 0 0 7.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 $$$$ 2,5-FURANDIONE USERSTR 07209813162D 1 1.0 0.0 998 CAS rn = 108316, Library ID = 80 7 7 0 0 0 0 0 0 0 0 0 -16.0000 -17.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 -30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1.0000 -29.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -9.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 18.0000 -17.0000 0.0000 C 0 0 0 0 0 0 0 0 0 11.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 37.0000 -30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 $$$$ ETHANOL, 2-(2-ETHOXYETHOXY)- USERSTR 07209813162D 1 1.0 0.0 3207 CAS rn = 111900, Library ID = 81 9 8 0 0 0 0 0 0 0 0 0 -69.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 69.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 51.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -17.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 34.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 9 1 0 0 0 0 $$$$ NIACIN USERSTR 07209813162D 1 1.0 0.0 233225 CAS rn = 59676, Library ID = 82 9 9 0 0 0 0 0 0 0 0 0 -27.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -21.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 40.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -10.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 $$$$ FLOPROPIONE USERSTR 07209813162D 1 1.0 0.0 73718 CAS rn = 2295581, Library ID = 83 13 13 0 0 0 0 0 0 0 0 0 7.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 7.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 70.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 $$$$ ADENINE USERSTR 07209813162D 1 1.0 0.0 193874 CAS rn = 73245, Library ID = 84 10 11 0 0 0 0 0 0 0 0 0 -25.0000 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -25.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -43.0000 15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -8.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 11.0000 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -43.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -25.0000 45.0000 0.0000 N 0 0 0 0 0 0 0 0 0 11.0000 41.0000 0.0000 N 0 0 0 0 0 0 0 0 0 22.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 $$$$ HEXANOIC ACID USERSTR 07209813162D 1 1.0 0.0 1911 CAS rn = 142621, Library ID = 85 8 7 0 0 0 0 0 0 0 0 0 -51.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 34.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 34.0000 -29.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 $$$$ BENZENE, (TRICHLOROMETHYL)- USERSTR 07209813162D 1 1.0 0.0 107463 CAS rn = 98077, Library ID = 86 10 10 0 0 0 0 0 0 0 0 0 20.0000 -35.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -20.0000 -35.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.0000 -55.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 $$$$ 1-OCTADECANOL USERSTR 07209813162D 1 1.0 0.0 156376 CAS rn = 112925, Library ID = 87 19 18 0 0 0 0 0 0 0 0 0 7.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 42.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -62.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 59.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -79.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 77.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -97.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 94.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -114.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 111.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -131.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 129.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -149.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 146.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -166.0000 10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 $$$$ CHOLESTEROL USERSTR 07209813162D 1 1.0 0.0 67286 CAS rn = 57885, Library ID = 88 28 31 0 0 0 0 0 0 0 0 0 -6.0000 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0000 28.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -6.0000 48.0000 0.0000 C 0 0 0 0 0 0 0 0 0 13.0000 22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -23.0000 18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -23.0000 58.0000 0.0000 C 0 0 0 0 0 0 0 0 0 13.0000 54.0000 0.0000 C 0 0 0 0 0 0 0 0 0 19.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 38.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -41.0000 28.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -41.0000 48.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -23.0000 78.0000 0.0000 C 0 0 0 0 0 0 0 0 0 39.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 6.0000 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -58.0000 58.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -41.0000 88.0000 0.0000 C 0 0 0 0 0 0 0 0 0 45.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -58.0000 38.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -58.0000 78.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -75.0000 48.0000 0.0000 C 0 0 0 0 0 0 0 0 0 64.0000 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -75.0000 88.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -93.0000 58.0000 0.0000 C 0 0 0 0 0 0 0 0 0 71.0000 -43.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -93.0000 78.0000 0.0000 C 0 0 0 0 0 0 0 0 0 57.0000 -58.0000 0.0000 C 0 0 0 0 0 0 0 0 0 90.0000 -48.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -110.0000 88.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 $$$$ TRICHLORONITROMETHANE USERSTR 07209813162D 1 1.0 0.0 6033 CAS rn = 76062, Library ID = 89 7 6 0 0 0 0 0 0 0 0 0 15.0000 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -5.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -5.0000 -35.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -5.0000 5.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -25.0000 -15.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 26.0000 -32.0000 0.0000 O 0 0 0 0 0 0 0 0 0 25.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 $$$$ 2-PENTANONE, 4-HYDROXY-4-METHYL- USERSTR 07209813162D 1 1.0 0.0 159868 CAS rn = 123422, Library ID = 90 8 7 0 0 0 0 0 0 0 0 0 -34.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -34.0000 0.0000 O 0 0 0 0 0 0 0 0 0 17.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 34.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -34.0000 0.0000 O 0 0 0 0 0 0 0 0 0 17.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 $$$$ HYDROPEROXIDE, 1-METHYL-1-PHENYLETHYL USERSTR 07209813162D 1 1.0 0.0 4867 CAS rn = 80159, Library ID = 91 11 11 0 0 0 0 0 0 0 0 0 -10.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -30.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 $$$$ BENZENE, 1,2-DIMETHOXY- USERSTR 07209813162D 1 1.0 0.0 118454 CAS rn = 91167, Library ID = 92 10 10 0 0 0 0 0 0 0 0 0 -1.0000 -51.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -39.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -17.0000 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -19.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 $$$$ PYRAZINE, TRIMETHYL- USERSTR 07209813162D 1 1.0 0.0 118738 CAS rn = 14667551, Library ID = 93 9 9 0 0 0 0 0 0 0 0 0 -10.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -45.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 35.0000 0.0000 N 0 0 0 0 0 0 0 0 0 7.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 45.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 45.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 $$$$ BENZALDEHYDE, 3,4,5-TRIMETHOXY- USERSTR 07209813162D 1 1.0 0.0 232286 CAS rn = 86817, Library ID = 94 14 14 0 0 0 0 0 0 0 0 0 7.0000 -35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -25.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 7.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -62.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 42.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 55.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 65.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 $$$$ BROMISOVALUM USERSTR 07209813162D 1 1.0 0.0 244357 CAS rn = 496673, Library ID = 95 11 10 0 0 0 0 0 0 0 0 0 -10.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 20.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -10.0000 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -45.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 40.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 25.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -62.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 -10.0000 0.0000 N 0 0 0 0 0 0 0 0 0 42.0000 19.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 $$$$ 9,10-ANTHRACENEDIONE, 2-AMINO- USERSTR 07209813162D 1 1.0 0.0 220860 CAS rn = 117793, Library ID = 96 17 19 0 0 0 0 0 0 0 0 0 -19.0000 -25.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -19.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -53.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 33.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -53.0000 35.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -71.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 55.0000 0.0000 O 0 0 0 0 0 0 0 0 0 33.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 51.0000 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -71.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 $$$$ N-NITROSODIPHENYLAMINE USERSTR 07209813162D 1 1.0 0.0 55836 CAS rn = 86306, Library ID = 97 15 16 0 0 0 0 0 0 0 0 0 0.0000 -41.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0.0000 -20.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -17.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -50.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -35.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 34.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -34.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 35.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 $$$$ BENZENAMINE, 4-CHLORO-2-NITRO- USERSTR 07209813162D 1 1.0 0.0 6884 CAS rn = 89634, Library ID = 98 11 11 0 0 0 0 0 0 0 0 0 -27.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 -11.0000 0.0000 N 0 0 0 0 0 0 0 0 0 7.0000 -21.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 10.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -27.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 50.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 $$$$ BENZENE, 1,3-DICHLORO- USERSTR 07209813162D 1 1.0 0.0 69782 CAS rn = 541731, Library ID = 99 8 8 0 0 0 0 0 0 0 0 0 -9.0000 -45.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -9.0000 -25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 9.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 15.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -9.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 $$$$ BENZENEMETHANOL, .ALPHA.-METHYL- USERSTR 07209813162D 1 1.0 0.0 161581 CAS rn = 98851, Library ID = 100 9 9 0 0 0 0 0 0 0 0 0 -27.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 $$$$ BENZENE, 1-METHYL-4-(1-METHYLETHYL)- USERSTR 07209813162D 1 1.0 0.0 3135 CAS rn = 99876, Library ID = 101 10 10 0 0 0 0 0 0 0 0 0 -27.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 $$$$ METHANESULFONIC ACID, ETHYL ESTER USERSTR 07209813162D 1 1.0 0.0 230503 CAS rn = 62500, Library ID = 102 7 6 0 0 0 0 0 0 0 0 0 5.0000 -14.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -16.0000 -14.0000 0.0000 S 0 0 0 0 0 0 0 0 0 15.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 -34.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -16.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -36.0000 -14.0000 0.0000 O 0 0 0 0 0 0 0 0 0 36.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 $$$$ ACETIC ACID, HYDROXY- USERSTR 07209813162D 1 1.0 0.0 221232 CAS rn = 79141, Library ID = 103 5 4 0 0 0 0 0 0 0 0 0 26.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 8.0000 -29.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -8.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -29.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -8.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 $$$$ ACETIC ACID, (2,4-DICHLOROPHENOXY)- USERSTR 07209813162D 1 1.0 0.0 157307 CAS rn = 94757, Library ID = 104 13 13 0 0 0 0 0 0 0 0 0 -17.0000 -44.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -34.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0.0000 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -65.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -74.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -35.0000 -75.0000 0.0000 O 0 0 0 0 0 0 0 0 0 35.0000 -14.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 17.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 46.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 $$$$ BENZOIC ACID, 3,4-DIMETHYL- USERSTR 07209813162D 1 1.0 0.0 4666 CAS rn = 619045, Library ID = 105 11 11 0 0 0 0 0 0 0 0 0 -19.0000 -30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0000 -21.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -31.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 $$$$ BRONOPOL USERSTR 07209813162D 1 1.0 0.0 75372 CAS rn = 52517, Library ID = 106 9 8 0 0 0 0 0 0 0 0 0 20.0000 -20.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -20.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -40.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 31.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 29.0000 -37.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -31.0000 -38.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -17.0000 10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 $$$$ BENZENAMINE, N-HYDROXY-N-NITROSO-, AMMONIUM SALT USERSTR 07209813162D 1 1.0 0.0 125160 CAS rn = 135206, Library ID = 107 10 10 0 0 0 0 0 0 0 0 0 7.0000 -10.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -10.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -27.0000 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -30.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 $$$$ AZIRIDINE, 2-METHYL- USERSTR 07209813162D 1 1.0 0.0 115 CAS rn = 75558, Library ID = 108 4 4 0 0 0 0 0 0 0 0 0 19.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 5.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -18.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -7.0000 -28.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 $$$$ 1-PROPENE, 2,3-DICHLORO- USERSTR 07209813162D 1 1.0 0.0 113098 CAS rn = 78886, Library ID = 109 5 4 0 0 0 0 0 0 0 0 0 9.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -9.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -26.0000 -30.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 26.0000 -20.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 $$$$ METHANE, CHLOROMETHOXY- USERSTR 07209813162D 1 1.0 0.0 428 CAS rn = 107302, Library ID = 110 4 3 0 0 0 0 0 0 0 0 0 -9.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 9.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 26.0000 -20.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 -26.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 $$$$ ETHYLAMINE USERSTR 07209813162D 1 1.0 0.0 71 CAS rn = 75047, Library ID = 111 3 2 0 0 0 0 0 0 0 0 0 -17.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -20.0000 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 $$$$ PROPYLENE CARBONATE USERSTR 07209813162D 1 1.0 0.0 63872 CAS rn = 108327, Library ID = 112 7 7 0 0 0 0 0 0 0 0 0 8.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -12.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 14.0000 -17.0000 0.0000 O 0 0 0 0 0 0 0 0 0 19.0000 18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -18.0000 -17.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0000 -28.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0000 -48.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 $$$$ PHENOL, 4-METHYL-2-NITRO- USERSTR 07209813162D 1 1.0 0.0 164792 CAS rn = 119335, Library ID = 113 11 11 0 0 0 0 0 0 0 0 0 -27.0000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 -11.0000 0.0000 N 0 0 0 0 0 0 0 0 0 7.0000 -21.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -10.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 $$$$ DISTANNOXANE, HEXABUTYL- USERSTR 07209813162D 1 1.0 0.0 32807 CAS rn = 56359, Library ID = 114 27 26 0 0 0 0 0 0 0 0 0 -10.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -27.0000 15.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 -37.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 32.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -45.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 15.0000 0.0000 Sn 0 0 0 0 0 0 0 0 0 -27.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -62.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0000 32.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -37.0000 -37.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -17.0000 67.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -79.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 42.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 -54.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 84.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -97.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 27.0000 50.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -37.0000 0.0000 C 0 0 0 0 0 0 0 0 0 59.0000 25.0000 0.0000 C 0 0 0 0 0 0 0 0 0 37.0000 67.0000 0.0000 C 0 0 0 0 0 0 0 0 0 7.0000 -54.0000 0.0000 C 0 0 0 0 0 0 0 0 0 77.0000 15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 $$$$ AMINOPYRINE USERSTR 07209813162D 1 1.0 0.0 42304 CAS rn = 58151, Library ID = 115 17 18 0 0 0 0 0 0 0 0 0 -13.0000 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -32.0000 -18.0000 0.0000 O 0 0 0 0 0 0 0 0 0 3.0000 -12.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -7.0000 -43.0000 0.0000 C 0 0 0 0 0 0 0 0 0 19.0000 -24.0000 0.0000 N 0 0 0 0 0 0 0 0 0 3.0000 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 -59.0000 0.0000 N 0 0 0 0 0 0 0 0 0 13.0000 -43.0000 0.0000 C 0 0 0 0 0 0 0 0 0 38.0000 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -14.0000 18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 21.0000 18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -38.0000 -59.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 -78.0000 0.0000 C 0 0 0 0 0 0 0 0 0 25.0000 -59.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -14.0000 38.0000 0.0000 C 0 0 0 0 0 0 0 0 0 21.0000 38.0000 0.0000 C 0 0 0 0 0 0 0 0 0 3.0000 48.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 $$$$ N-NITROSODIMETHYLAMINE USERSTR 07209813162D 1 1.0 0.0 249038 CAS rn = 62759, Library ID = 116 5 4 0 0 0 0 0 0 0 0 0 -1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -19.0000 10.0000 0.0000 N 0 0 0 0 0 0 0 0 0 -19.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 $$$$ PHENOL, 2-METHYL-5-(1-METHYLETHYL)- USERSTR 07209813162D 1 1.0 0.0 229581 CAS rn = 499752, Library ID = 117 11 11 0 0 0 0 0 0 0 0 0 -19.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 -30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -19.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 16.0000 30.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -36.0000 40.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -1.0000 40.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0000 60.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 $$$$ ETHANOL, 2-METHOXY- USERSTR 07209813162D 1 1.0 0.0 19214 CAS rn = 109864, Library ID = 118 5 4 0 0 0 0 0 0 0 0 0 7.0000 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -10.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -27.0000 10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 25.0000 20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -45.0000 20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 $$$$ PREDNISONE USERSTR 07209813162D 1 1.0 0.0 236144 CAS rn = 53032, Library ID = 119 26 29 0 0 0 0 0 0 0 0 0 17.0000 -47.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 17.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 36.0000 -32.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 -36.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 36.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 -44.0000 0.0000 C 0 0 0 0 0 0 0 0 0 36.0000 -51.0000 0.0000 O 0 0 0 0 0 0 0 0 0 48.0000 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -18.0000 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -18.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0.0000 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 71.0000 -36.0000 0.0000 C 0 0 0 0 0 0 0 0 0 52.0000 -64.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -35.0000 -36.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -35.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -18.0000 34.0000 0.0000 C 0 0 0 0 0 0 0 0 0 87.0000 -48.0000 0.0000 O 0 0 0 0 0 0 0 0 0 -35.0000 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -35.0000 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -52.0000 34.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -69.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -69.0000 24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -87.0000 34.0000 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2