HMDB0013239 RDKit 3D Heptanoylcholine 41 40 0 0 0 0 0 0 0 0999 V2000 5.4743 0.2298 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 1.5210 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 1.8394 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 0.9856 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 -0.4468 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -1.1282 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 -0.4826 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 0.4904 -0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 -0.9660 0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 -0.7142 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 -1.0017 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 -0.4153 -0.2521 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0460 -0.9251 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 1.0311 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0192 -0.7109 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 -0.5242 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9229 -0.1777 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5178 0.3853 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 2.3514 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1789 1.6415 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 2.8819 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 1.9704 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 1.4120 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 1.0807 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -1.0347 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -0.5523 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -2.2177 -0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -1.0336 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 0.3172 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 -1.3671 2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 -2.1499 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9406 -0.8089 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 -0.1513 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 -1.7297 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 -1.4071 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 1.3005 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 1.3749 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 1.5099 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0507 -1.7798 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4007 -0.5374 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 -0.0605 -1.0829 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 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 10 29 1 0 10 30 1 0 11 31 1 0 11 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 15 39 1 0 15 40 1 0 15 41 1 0 M CHG 1 12 1 M END