HMDB0072206 RDKit 3D TG(10:0/8:0/a-13:0)[rac] 104103 0 0 0 0 0 0 0 0999 V2000 -6.2284 -5.1249 -3.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -4.1259 -2.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -3.4506 -3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 -2.4038 -3.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 -2.7174 -2.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -3.2083 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 -2.4213 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9875 -2.1720 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 -1.3961 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 -0.0662 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4533 0.6844 2.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 0.5159 0.6699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 1.8178 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 2.1447 2.2474 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1812 1.0848 3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 0.8727 2.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 0.4907 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 0.2533 0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 0.3567 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7902 -1.1172 2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 -1.3518 2.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 -0.8457 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 -1.4415 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 -2.9566 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -3.6214 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 -3.2772 -2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3200 -3.6245 -2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0907 -3.0393 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5709 -5.1241 -2.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0571 -5.3823 -2.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 3.4461 2.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 4.4761 3.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 4.1700 3.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 5.8321 3.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 6.7658 3.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 6.9175 2.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 7.4780 1.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 7.6399 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 8.1932 -0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 7.2363 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8836 -5.4178 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 -4.6345 -3.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6263 -5.9622 -3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 -4.7304 -1.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8362 -3.4238 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4109 -2.9431 -4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 -4.2099 -4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 -2.0164 -4.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 -1.4817 -3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6577 -1.7496 -2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -3.3715 -3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4433 -4.3029 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9636 -3.3805 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -1.4704 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 -3.0264 0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 -3.1917 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5065 -1.7341 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1345 -2.0040 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 -1.3447 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 1.9960 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 2.5729 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 2.2200 2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 1.2189 4.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 0.1345 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 0.8938 2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 0.8470 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -1.6946 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 -1.5234 3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4040 -2.4284 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -0.8243 3.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0964 0.2641 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1909 -1.1036 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -1.2447 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 -1.0553 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3591 -3.3810 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0966 -3.0951 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -4.7268 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -3.2690 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8243 -2.1436 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 -3.6294 -3.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 -3.2009 -3.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1693 -2.8110 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1801 -3.7196 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7144 -2.0530 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1818 -5.4501 -3.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0819 -5.6985 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4426 -5.3339 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2754 -6.4088 -2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6438 -4.6957 -2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 5.7776 3.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 6.1701 2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8555 6.4147 4.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 7.7526 3.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4630 7.6158 3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 5.9506 2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 6.7737 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 8.4168 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 6.6181 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2505 8.2961 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 9.1579 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9298 8.2922 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 7.5474 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 6.2186 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 7.2297 -2.4082 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 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 14 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 13 60 1 0 13 61 1 0 14 62 1 1 15 63 1 0 15 64 1 0 19 65 1 0 19 66 1 0 20 67 1 0 20 68 1 0 21 69 1 0 21 70 1 0 22 71 1 0 22 72 1 0 23 73 1 0 23 74 1 0 24 75 1 0 24 76 1 0 25 77 1 0 25 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 30 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 40104 1 0 M END