16451477 2 Marvin 12300719113D 3 4 13 13 0 0 0 0 999 V2000 5 0.0758 1.5048 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 6 -0.7275 -1.1065 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 7 0.6148 -1.1430 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 8 -1.5117 -0.0902 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 9 1.4983 -0.1720 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 10 -1.0967 1.1007 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 11 1.2041 1.0381 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 12 -1.2084 -1.9253 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1.0128 -1.9857 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 14 -2.4964 -0.2417 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 15 2.4645 -0.3767 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 16 -1.7903 1.7498 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 17 1.9607 1.6477 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 18 1 6 1 0 0 0 0 19 1 7 1 0 0 0 0 20 2 3 2 0 0 0 0 21 2 4 1 0 0 0 0 22 2 8 1 0 0 0 0 23 3 5 1 0 0 0 0 24 3 9 1 0 0 0 0 25 4 6 2 0 0 0 0 26 4 10 1 0 0 0 0 27 5 7 2 0 0 0 0 28 5 11 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>34InChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H 35 36> 37ATYBXHSAIOKLMG-UHFFFAOYSA-N 38 39> 401/0/N:2,3,4,5,6,7,1/E:(1,2)(3,4)(5,6)/rA:13nOCCCCCCHHHHHH/rB:;d2;s2;s3;s1d4;s1d5;s2;s3;s4;s5;s6;s7;/rC:.0758,1.5048,.6075;-.7275,-1.1065,-.4102;.6148,-1.143,-.4871;-1.5117,-.0902,.0316;1.4983,-.172,-.1409;-1.0967,1.1007,.4952;1.2041,1.0381,.3634;-1.2084,-1.9253,-.7143;1.0128,-1.9857,-.8416;-2.4964,-.2417,.0106;2.4645,-.3767,-.2737;-1.7903,1.7498,.7873;1.9607,1.6477,.5723; 41 42> 43C6 H6 O 44 45> 4694.11124 47 48> 49O1C([H])=C([H])C([H])=C([H])C([H])=C1[H] 50 51> 524953942 53 54$$$$ 55