HMDB0013224 RDKit 3D Caproylcholine 38 37 0 0 0 0 0 0 0 0999 V2000 6.5976 0.5238 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 0.0478 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 0.2791 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -0.1563 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 0.1272 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 -0.2730 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 -0.7723 -0.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5913 -0.0713 1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 -0.4034 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 0.3485 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 -0.0129 -0.4375 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.7500 0.9619 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 -0.1047 -1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1578 -1.3113 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4621 -0.1266 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 0.6223 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7629 1.5685 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 -1.0463 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 0.5469 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 -0.2817 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1459 1.3521 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 -1.2499 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 0.3263 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 1.2068 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -0.4323 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -1.4980 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 -0.0527 1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7975 0.2807 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 1.4376 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8437 1.8438 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7343 0.4686 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 1.3040 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9566 -0.6250 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 0.8887 -2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 -0.7672 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 -1.4673 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 -1.3509 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 -2.1315 -0.3996 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 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 5 25 1 0 9 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 12 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 14 38 1 0 M CHG 1 11 1 M END