HMDB0034131 RDKit 3D Nonyl octanoate 53 52 0 0 0 0 0 0 0 0999 V2000 -6.9853 1.3175 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5299 -0.1394 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 -0.2897 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3931 -1.6675 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 -2.1962 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0783 -1.6509 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 -0.2200 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 0.0968 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -0.2387 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6052 0.0677 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 1.2882 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 2.2615 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 1.3997 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 1.5146 1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 1.6348 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 0.4305 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 0.5131 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4121 -0.7405 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 -0.8665 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2717 1.6355 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8196 1.4330 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1690 1.9826 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3602 -0.8326 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -0.3145 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7347 -0.1701 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 0.5592 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2921 -2.3966 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0514 -1.8382 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8722 -2.1486 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 -3.3429 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4351 -2.2940 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 -1.8289 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3922 0.1736 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 0.4007 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 1.1768 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -0.4901 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -1.3451 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 0.3016 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 2.3172 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 0.5371 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 2.3736 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 0.6082 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 1.6616 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 2.5744 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 -0.4824 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 0.3198 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0911 1.4138 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9144 0.5567 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5113 -0.6462 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0496 -1.6421 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7656 -1.7290 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3824 0.0687 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 -1.1077 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 0 2 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 8 35 1 0 8 36 1 0 9 37 1 0 9 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 18 49 1 0 18 50 1 0 19 51 1 0 19 52 1 0 19 53 1 0 M END