HMDB0030430 RDKit 3D Linalyl caprylate 52 51 0 0 0 0 0 0 0 0999 V2000 -1.7265 -3.0980 -2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 -1.7963 -2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.9095 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 0.5142 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -1.0339 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -0.6975 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 0.6632 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0055 1.4583 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5474 0.9630 1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2990 2.8255 -0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2537 -1.5078 -0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -0.9748 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 0.0717 1.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -1.6028 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.9031 2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 0.5017 1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 0.6278 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 -0.1290 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 0.0703 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 1.5378 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -3.5297 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -3.7602 -2.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 -1.3658 -2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 1.2560 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 0.7557 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 0.6751 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -2.1309 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 -0.5316 1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3032 -1.4753 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 -0.9349 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 1.0775 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6766 0.7201 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1221 1.7785 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2157 0.0843 1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2542 3.4954 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5242 3.1458 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3008 2.9014 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -2.6273 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -1.7943 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -0.9807 2.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -1.4637 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 1.1393 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 0.8725 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 0.3099 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 1.7017 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -1.1948 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 0.3064 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 -0.3283 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9372 -0.4641 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 1.7509 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 2.0093 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 2.0209 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 3 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 1 21 1 0 1 22 1 0 2 23 1 0 4 24 1 0 4 25 1 0 4 26 1 0 5 27 1 0 5 28 1 0 6 29 1 0 6 30 1 0 7 31 1 0 9 32 1 0 9 33 1 0 9 34 1 0 10 35 1 0 10 36 1 0 10 37 1 0 14 38 1 0 14 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 16 43 1 0 17 44 1 0 17 45 1 0 18 46 1 0 18 47 1 0 19 48 1 0 19 49 1 0 20 50 1 0 20 51 1 0 20 52 1 0 M END