HMDB0298636 RDKit 3D DG(18:1(9Z)-O(12,13)/0:0/i-13:0) 102102 0 0 0 0 0 0 0 0999 V2000 -12.1347 3.3800 -3.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4302 2.7010 -2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3219 1.7373 -2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0366 2.4989 -1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9228 1.6277 -1.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9022 0.9684 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8864 1.9632 0.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8165 0.8781 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5066 -0.1738 1.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4512 -1.5362 1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3443 -2.2510 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0866 -1.8432 2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9177 -1.9162 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6464 -1.4713 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4286 -1.5100 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -2.9078 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 -3.8629 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -3.5228 2.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 -3.5227 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 -3.8291 0.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -3.1866 2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -3.1418 2.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -2.1519 0.9850 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7913 -0.9059 1.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 -2.2130 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4961 -1.8586 1.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 -0.6118 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9518 0.3480 1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6145 -0.3690 3.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 1.0001 2.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0941 1.2407 1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5251 1.0798 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6239 1.3389 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1573 2.7006 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1141 3.2141 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3682 2.4620 -1.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2581 1.1433 -2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6653 0.5564 -2.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2319 0.4080 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5647 1.4442 -3.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0887 3.6552 -4.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4848 2.7320 -4.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5942 4.3516 -3.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4284 3.5064 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4182 2.2296 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1998 0.9422 -2.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6462 1.2675 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7578 2.9782 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1250 3.3152 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9181 2.1782 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7782 0.8135 -2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9863 0.2649 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8354 1.3069 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6962 0.1590 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4167 -0.1433 2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3265 -1.9963 0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3767 -3.2743 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0462 -0.9236 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8216 -2.6550 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8146 -2.9513 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2087 -1.2662 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 -0.3887 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5024 -1.9879 2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 -1.1321 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 -0.8685 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9129 -3.2026 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 -2.8261 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 -4.8459 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8119 -4.0242 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 -4.2621 3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9707 -2.4897 2.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 -4.1574 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -2.8027 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 -2.4349 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 -0.5444 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 -3.2462 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 -1.4840 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -1.1439 2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1688 -0.5415 4.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7454 1.2541 3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4101 1.7938 2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9850 0.5409 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5301 2.2841 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1971 0.0258 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 1.7564 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4293 0.6178 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 1.0238 -1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6543 2.8538 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2813 3.4444 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5678 3.3980 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3778 4.2830 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9302 2.3953 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0165 3.1159 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5962 0.3957 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9516 1.3181 -3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5773 -0.4278 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4269 0.4259 -0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9781 1.1880 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7265 -0.5977 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1102 1.6375 -4.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8527 2.3727 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5335 0.8876 -3.5455 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 11 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 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 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 38 40 1 0 8 6 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 8 53 1 0 9 54 1 0 9 55 1 0 10 56 1 0 11 57 1 0 12 58 1 0 12 59 1 0 13 60 1 0 13 61 1 0 14 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 17 68 1 0 17 69 1 0 18 70 1 0 18 71 1 0 22 72 1 0 22 73 1 0 23 74 1 6 24 75 1 0 25 76 1 0 25 77 1 0 29 78 1 0 29 79 1 0 30 80 1 0 30 81 1 0 31 82 1 0 31 83 1 0 32 84 1 0 32 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 39 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 40102 1 0 M END