HMDB0251568 RDKit 3D Dodecyl benzenesulfonate 52 52 0 0 0 0 0 0 0 0999 V2000 8.2497 0.1320 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 0.1471 -1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0739 -0.5165 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -0.6414 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 -1.3801 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -0.4669 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -0.1474 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 0.6282 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 0.1075 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 0.1593 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 -0.6182 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 -0.2168 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 1.1099 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7416 1.4515 0.5025 S 0 0 0 0 0 6 0 0 0 0 0 0 -4.6015 1.3614 2.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 2.9222 0.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1226 0.4762 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4024 -0.3348 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6140 -0.9642 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6207 -0.8481 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3295 -0.0248 1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1468 0.6096 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6889 1.1333 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6704 -0.4654 -2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4961 -0.3732 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4181 -0.3410 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3714 1.1877 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4418 -1.5663 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0888 0.0446 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -1.1236 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2956 0.4531 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 -1.8802 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -2.1232 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 0.4579 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 -0.9872 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -1.1576 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 0.3719 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 1.7092 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 0.3874 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3104 0.7530 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -0.9141 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 1.2748 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -0.1483 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 -1.6699 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 -0.7235 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -0.2115 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 -0.8808 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6459 -0.4676 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8245 -1.6515 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5799 -1.3031 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1277 0.1322 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9515 1.2561 2.0799 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 1 0 14 15 2 0 14 16 2 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 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 18 48 1 0 19 49 1 0 20 50 1 0 21 51 1 0 22 52 1 0 M END