HMDB0295308 RDKit 3D DG(18:1(9Z)-O(12,13)/15:0/0:0) 108108 0 0 0 0 0 0 0 0999 V2000 14.2961 -0.4647 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5830 -1.7722 -1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3743 -2.4327 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5482 -1.5588 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2013 -1.2527 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4330 -0.3969 1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0689 -0.0239 0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2362 -1.2291 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 -0.8663 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 -0.0300 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 0.3853 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 -0.7483 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -1.6617 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -2.7946 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 -2.2732 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 -3.0586 -0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 -0.9928 0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -0.5174 -0.1739 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3379 -0.1735 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 0.7926 1.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 0.6426 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 1.0602 -1.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 2.1417 -2.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 2.6908 -2.7283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 2.6766 -3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 3.7980 -2.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5759 3.2477 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 4.2918 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 4.9820 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4405 4.0899 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0370 3.3187 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1404 2.5215 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2057 1.2272 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1913 0.3676 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7625 -0.4711 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3350 0.1046 2.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2303 -0.4986 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9845 -1.6658 2.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7394 -2.9254 1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1621 -2.6689 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5996 -2.3203 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5717 -3.3616 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1052 -0.3787 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6090 0.4126 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7453 -0.3551 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6403 -1.6267 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1971 -2.4736 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9452 -3.4349 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3768 -2.5205 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1531 -0.6458 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4851 -2.0953 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6564 -2.2342 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2297 -0.8410 -0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0112 0.4961 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2758 -1.0024 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5971 0.5929 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2174 0.6066 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7556 -1.8344 -0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1227 -1.8693 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0651 -0.3073 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3462 -1.7855 -0.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 0.9396 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -0.4784 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 0.9644 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3432 1.0771 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -0.3166 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 -1.2998 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 -2.0902 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 -1.1114 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -3.3980 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -3.3850 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7715 -1.3464 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5544 -1.0909 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 0.1125 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 1.5850 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 0.3322 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 1.4869 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 1.8574 -3.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 3.0805 -4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 4.3482 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 4.5222 -2.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 2.8552 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 2.4467 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 3.7223 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 4.9899 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0018 5.5467 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6523 5.7474 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2621 4.6555 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0498 3.3198 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2348 2.7835 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4481 4.1216 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9396 3.1222 -0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1120 0.7829 -0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2260 0.8313 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9338 -0.4040 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2264 -1.4201 1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8068 0.3145 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6955 -1.8675 3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0756 -1.4897 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3913 -3.7068 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7101 -3.2949 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5752 -1.7703 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8241 -3.4997 -0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8334 -1.3909 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7435 -2.1311 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5704 -2.9021 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7967 -4.0120 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2240 -4.0232 0.8857 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 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 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 40 41 1 0 41 42 1 0 37 35 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 18 72 1 6 19 73 1 0 19 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 25 78 1 0 25 79 1 0 26 80 1 0 26 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 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 41104 1 0 41105 1 0 42106 1 0 42107 1 0 42108 1 0 M END