HMDB0035866 RDKit 3D Melledonal C 62 65 0 0 0 0 0 0 0 0999 V2000 8.6032 1.0412 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0953 0.2228 -0.3125 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 0.0861 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 0.7355 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 0.6103 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 1.3041 1.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -0.1694 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 -0.3395 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -1.0744 -1.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 0.2463 0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 0.0331 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 1.3723 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 0.8487 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 1.7372 1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 0.2554 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 1.0956 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3161 2.0988 0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9723 0.1152 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2141 0.4871 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3385 0.0760 -2.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5063 -1.2370 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4996 -0.8190 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 -0.3598 1.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 -1.8759 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -1.5906 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -2.6855 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -3.8468 1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 -0.2453 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 0.0775 2.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 -0.8158 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -1.6701 -2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 -0.6832 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1505 -1.5217 -2.5079 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2304 2.0737 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2111 0.6669 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7213 0.9834 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2896 1.3659 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 1.3104 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 -0.6420 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 2.2151 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 1.5135 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 2.2825 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 2.5049 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 1.0953 2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3199 -0.3195 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 1.5404 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 2.9543 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0721 1.2776 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6409 -0.4030 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 0.8196 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 0.1393 -2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8645 -0.8616 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0492 0.9203 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 -1.8102 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 -1.7753 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 0.5934 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 -2.9231 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -2.4941 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.7479 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 -2.5571 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 -2.1327 -3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 -1.0994 -3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 25 28 1 0 28 29 1 0 7 30 1 0 30 31 1 0 30 32 2 0 32 33 1 0 32 3 1 0 28 11 1 0 28 13 1 0 22 15 1 0 1 34 1 0 1 35 1 0 1 36 1 0 4 37 1 0 6 38 1 0 11 39 1 0 12 40 1 0 12 41 1 0 14 42 1 0 14 43 1 0 14 44 1 0 15 45 1 0 16 46 1 0 17 47 1 0 19 48 1 0 19 49 1 0 19 50 1 0 20 51 1 0 20 52 1 0 20 53 1 0 21 54 1 0 21 55 1 0 23 56 1 0 24 57 1 0 26 58 1 0 29 59 1 0 31 60 1 0 31 61 1 0 31 62 1 0 M END