HMDB0031031 RDKit 3D 2-Dodecylbenzenesulfonic acid 52 52 0 0 0 0 0 0 0 0999 V2000 7.2953 -0.5981 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4715 -0.5224 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 -1.1146 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -0.4653 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 0.9790 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1702 1.5324 -1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 0.8205 -1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 0.9359 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 0.1820 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 0.3379 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 -0.3959 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 0.1771 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -0.5160 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 -1.6302 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 -2.3536 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8455 -1.9297 -0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7828 -0.8411 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5829 -0.1119 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5675 1.2926 1.3808 S 0 0 0 0 0 6 0 0 0 0 0 0 -7.0244 1.5813 1.7826 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 1.1711 2.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 2.6695 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3451 -0.9086 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3417 0.4100 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8689 -1.3476 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 0.4661 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 -1.2058 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -1.1237 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 -2.1787 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -0.5869 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 -1.0085 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 1.1651 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 1.6259 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 1.4231 -2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 2.6036 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -0.2305 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 1.3541 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5199 0.4372 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 1.9832 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -0.8614 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 0.6349 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 1.4272 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 0.0326 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9552 -0.3669 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 -1.4795 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 -0.0007 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2971 1.2649 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7486 -1.9264 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8716 -3.2154 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7680 -2.4918 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6570 -0.5430 0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3822 3.4474 1.0498 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 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 18 13 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 5 32 1 0 5 33 1 0 6 34 1 0 6 35 1 0 7 36 1 0 7 37 1 0 8 38 1 0 8 39 1 0 9 40 1 0 9 41 1 0 10 42 1 0 10 43 1 0 11 44 1 0 11 45 1 0 12 46 1 0 12 47 1 0 14 48 1 0 15 49 1 0 16 50 1 0 17 51 1 0 22 52 1 0 M END