HMDB0295391 RDKit 3D DG(16:0/20:3(5Z,8Z,11Z)-O(14R,15S)/0:0) 113113 0 0 0 0 0 0 0 0999 V2000 -13.5397 -3.6787 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9640 -2.5459 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6666 -1.7502 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9724 -0.6235 0.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9260 0.2386 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9859 1.0277 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8199 0.5768 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8341 -0.3661 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5297 -0.5651 -1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3628 -1.1259 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7097 -0.4824 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2033 0.9069 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1412 1.0320 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 0.2633 -1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 0.7433 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 0.0005 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 -0.8394 -0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 0.1962 1.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 -0.3579 2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -0.1838 1.4085 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2101 -0.8919 2.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -0.2050 3.4591 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 1.1471 1.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 1.5761 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1138 0.6583 -0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 2.9694 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 3.3036 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 2.7258 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 1.2862 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 0.6036 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 0.9804 1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8416 2.3593 1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 3.0261 1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3381 2.5213 1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0139 3.3800 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6623 3.0450 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9515 1.7523 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6518 0.4785 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3740 0.3002 1.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6650 -0.5666 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1584 -1.9804 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3609 -2.4679 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0829 -2.5641 -2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1705 -3.5532 -2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3425 -3.4437 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3379 -3.9326 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3212 -4.5739 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6505 -3.3635 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4062 -2.8701 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6033 -1.8210 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8729 -2.3934 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3917 -1.3795 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7421 0.0691 0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5621 -1.0222 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3352 -0.3516 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4712 0.9686 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5954 1.6601 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6544 1.9298 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0487 0.1541 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3311 1.5434 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6093 -0.1018 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0997 -1.4320 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3211 0.4267 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7881 -1.2879 -2.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5417 -1.3422 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6463 -2.1798 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 -1.0906 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1121 -0.6378 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7893 1.2438 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9907 1.6648 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 2.1015 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5446 0.7089 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 0.4766 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -0.8252 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 0.4552 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 1.8290 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 0.0238 3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 -1.4823 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -0.7389 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 -1.9049 2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 -0.8840 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 -0.4063 3.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 3.6221 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 3.3717 0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 4.4250 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 2.9685 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3043 3.2825 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 3.0205 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 0.7465 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -0.5201 -0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7915 0.4967 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 0.4149 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 2.9110 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8261 4.0833 2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7023 2.7826 2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3629 1.4678 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9435 4.5005 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0759 3.9530 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0843 1.7670 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5060 1.7369 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6153 0.1261 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6034 -0.4649 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4114 -1.9755 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9366 -2.6565 0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4549 -1.7956 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9453 -3.4722 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4687 -1.5438 -2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3344 -2.7959 -2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5505 -3.5320 -3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6884 -4.5913 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6145 -2.4592 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2597 -3.8485 -1.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2840 -4.1616 -0.4239 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 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 1 0 35 36 2 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 42 43 1 0 43 44 1 0 44 45 1 0 40 38 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 19 77 1 0 19 78 1 0 20 79 1 6 21 80 1 0 21 81 1 0 22 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 45112 1 0 45113 1 0 M END