HMDB0050057 RDKit 3D TG(18:1(9Z)/20:2n6/20:5(5Z,8Z,11Z,14Z,17Z)) 169168 0 0 0 0 0 0 0 0999 V2000 4.6388 1.8282 -11.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 2.8070 -10.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 3.7556 -9.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 3.8715 -8.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 3.1038 -7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 3.9772 -6.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 3.9777 -5.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 3.1579 -4.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8868 2.2418 -3.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8011 0.9357 -3.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 0.1868 -4.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -0.6205 -3.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 -0.5284 -4.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 0.4393 -4.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -0.2495 -6.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -0.0505 -6.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 0.8543 -5.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 0.0116 -4.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7955 0.8627 -4.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9221 0.0424 -3.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7841 -0.2301 -4.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1772 -0.4711 -2.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3594 -1.2581 -2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6096 -1.8619 -0.9358 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3373 -1.0967 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7560 -0.1992 0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1815 1.0211 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 1.5382 -0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5935 1.7615 1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 3.1928 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 3.6822 3.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4378 5.0788 3.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8019 5.7466 4.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 5.8695 4.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 4.8234 5.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 3.5228 4.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 2.9810 4.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 3.6499 3.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 3.8601 2.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 2.5040 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2909 2.8854 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 1.9130 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 0.6548 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3096 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -1.5286 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5341 -2.6669 -0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 -4.0256 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6431 -4.6162 -0.6898 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 -4.8725 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 -4.2629 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 -5.0833 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 -5.2773 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 -6.0941 2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -6.5037 3.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -5.4806 4.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 -4.7456 5.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7497 -3.6804 6.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 -4.3020 7.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -4.0035 8.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -2.9395 7.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -3.5642 7.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 -3.5587 6.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -2.8886 5.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -1.8079 4.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -1.0209 3.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 0.0246 3.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 0.8774 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 0.8400 -10.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 2.1102 -11.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 1.7491 -12.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0442 3.3886 -10.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 2.2308 -9.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 4.4036 -10.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 4.6170 -8.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0803 2.4846 -6.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6556 2.4656 -7.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4027 4.6229 -6.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 4.6519 -4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 2.7315 -5.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 3.9132 -3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4336 2.7351 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 0.3726 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 0.7518 -5.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8715 -0.6159 -4.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3473 -1.4003 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 -1.2207 -3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 0.9730 -5.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 1.2647 -4.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 -0.9543 -6.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 -0.6234 -7.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 1.6010 -6.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 1.3574 -4.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -0.7728 -4.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 -0.5234 -5.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 1.6933 -4.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 1.3057 -3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2389 -2.0778 -3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2260 -0.6742 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4425 -2.6931 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2604 -0.6776 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8552 -1.8642 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8830 1.2246 2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 1.7142 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0740 3.2726 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 3.8305 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3583 2.9700 4.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 3.5757 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 5.7436 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5782 5.2044 3.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2722 6.8030 4.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2975 5.2581 5.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 6.3992 4.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 6.7553 5.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 5.2950 5.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 4.6226 6.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 2.8325 5.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 1.9704 3.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 2.9040 4.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 4.5445 4.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 4.4697 2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 4.2310 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 1.8724 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 2.0815 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 3.8000 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 3.3469 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 1.6697 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 2.4356 -1.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 0.8484 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 0.1391 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 -0.6804 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -0.0271 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 -2.1153 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 -2.1688 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -1.1641 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5635 -4.9828 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4729 -5.8959 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 -4.2314 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -3.2108 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 -4.5706 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -6.0848 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -4.2262 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 -5.6840 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7339 -7.0354 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -5.4709 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 -7.1622 3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -7.2725 3.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 -6.0262 5.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -4.8110 4.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 -4.3568 4.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 -5.5206 5.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 -3.3574 6.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -2.7927 5.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -5.1102 7.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 -4.5208 8.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 -2.2218 8.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -2.3257 6.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 -4.0826 8.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 -4.0721 6.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -2.5016 5.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 -3.5849 4.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 -1.1441 5.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2341 -2.3289 4.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -1.7105 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -0.5718 3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -0.4980 3.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 0.6755 4.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 0.8378 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 1.9437 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 0.6628 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 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 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 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 24 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 23 97 1 0 23 98 1 0 24 99 1 6 25100 1 0 25101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 45134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 62158 1 0 63159 1 0 63160 1 0 64161 1 0 64162 1 0 65163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 67169 1 0 M END