1141125 2 Marvin 01010811133D 3 4 13 13 0 0 0 0 999 V2000 5 -0.1283 -2.5422 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1.1658 -0.6138 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 7 -0.1195 -1.3196 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 8 1.0475 0.8443 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 9 -1.2986 -0.6295 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -0.1554 1.4497 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 11 -1.3072 0.7176 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 12 1.7474 -0.9159 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1.7236 -0.9042 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 14 1.8754 1.3949 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 15 -2.1653 -1.1196 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 16 -0.2061 2.4425 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 17 -2.1794 1.1959 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 3 2 0 0 0 0 19 2 3 1 0 0 0 0 20 2 4 1 0 0 0 0 21 2 8 1 0 0 0 0 22 2 9 1 0 0 0 0 23 3 5 1 0 0 0 0 24 4 6 2 0 0 0 0 25 4 10 1 0 0 0 0 26 5 7 2 0 0 0 0 27 5 11 1 0 0 0 0 28 6 7 1 0 0 0 0 29 6 12 1 0 0 0 0 30 7 13 1 0 0 0 0 31M END 32 33>342 3 8 352 4 8 363 5 8 374 6 8 385 7 8 396 7 8 40 41> 42InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-4H,5H2 43 44> 45WQPDQJCBHQPNCZ-UHFFFAOYSA-N 46 47> 481/0/N:6,7,4,5,2,3,1/rA:13nOCCCCCCHHHHHH/rB:;d1s2;s2;s3;d4;d5s6;s2;s2;s4;s5;s6;s7;/rC:-.1283,-2.5422,-.0043;1.1658,-.6138,.0065;-.1195,-1.3196,-.0021;1.0475,.8443,-.0012;-1.2986,-.6295,-.0041;-.1554,1.4497,-.0042;-1.3072,.7176,-.0039;1.7474,-.9159,-.8684;1.7236,-.9042,.9004;1.8754,1.3949,-.0035;-2.1653,-1.1196,-.0049;-.2061,2.4425,-.0066;-2.1794,1.1959,-.0037; 49 50> 51C6 H6 O 52 53> 5494.11124 55 56> 57O=C1C([H])=C([H])C([H])=C([H])C1([H])[H] 58 59> 60124484 61 62$$$$ 63