HMDB0013322 RDKit 3D Undecanoylcholine 53 52 0 0 0 0 0 0 0 0999 V2000 4.3937 -3.3191 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -2.0454 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 -0.9039 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 0.3651 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 1.5813 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1608 1.8795 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 3.1282 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 2.9548 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 1.8043 0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 2.0377 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 0.9004 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 0.1681 -1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 0.5885 0.9455 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 -0.4611 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 -0.1939 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1171 -1.2068 -0.1601 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.7282 -1.2812 1.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 -2.4757 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1032 -0.7441 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 -4.0941 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3932 -3.1307 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 -3.6901 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7450 -1.9160 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8902 -2.1115 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7732 -1.1183 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 -0.8830 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8358 0.2586 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5848 0.4771 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 1.4554 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 2.4467 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 1.1007 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 2.0671 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 3.3839 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 3.9947 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 2.8614 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1558 3.8947 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 0.8763 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 1.6613 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 2.9963 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 2.1880 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 -0.4997 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 -1.4050 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5672 0.7865 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 -0.0764 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 -0.3781 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8323 -1.3178 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 -2.1512 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 -3.1429 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5528 -3.0104 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 -2.3575 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0759 -1.2636 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 0.3475 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6865 -1.0266 -2.1259 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 16 18 1 0 16 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 10 39 1 0 10 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 17 45 1 0 17 46 1 0 17 47 1 0 18 48 1 0 18 49 1 0 18 50 1 0 19 51 1 0 19 52 1 0 19 53 1 0 M CHG 1 16 1 M END