Mrv1652307312018382D 21 20 0 0 1 0 999 V2000 -6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9572 3.5724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8151 4.3974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 3.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 17 16 1 0 0 0 0 18 3 1 1 0 0 0 18 6 1 0 0 0 0 18 16 1 0 0 0 0 19 4 1 1 0 0 0 19 15 1 0 0 0 0 19 17 1 0 0 0 0 18 20 1 6 0 0 0 19 21 1 6 0 0 0 M END > CDB000248 > CDB > [H][C@](C)(CC)CC[C@@]([H])(C)CCCCCCCCCCC > InChI=1S/C19H40/c1-5-7-8-9-10-11-12-13-14-15-19(4)17-16-18(3)6-2/h18-19H,5-17H2,1-4H3/t18-,19-/m0/s1 > BWZKZWFGUKHRDZ-OALUTQOASA-N > C19H40 > 268.529 > 268.313001288 > 0 > 59 > 38.861388079442314 > 0 > 0 > 0 > 0 > (3S,6S)-3,6-dimethylheptadecane > 9.29 > 8.595431400333332 > -7.53 > 0 > 0 > 0 > 0.0 > 89.11639999999998 > 14 > 0 > 7.95e-06 g/l > (3S,6S)-3,6-dimethylheptadecane > 0 > CDB000248 > 3,6-Dimethyl-heptadecane $$$$