HMDB0009221 RDKit 3D PE(20:0/16:1(9Z)) 131130 0 0 0 0 0 0 0 0999 V2000 -15.9004 4.1129 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7886 4.3012 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8009 3.1251 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7068 3.2725 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3266 3.3488 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0412 2.0714 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1273 0.8818 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1549 0.0374 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8046 0.1477 -0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8012 0.2270 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3577 0.2937 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0753 1.4773 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 1.7258 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 1.8750 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 0.7304 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 -0.4769 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7267 -1.3038 -0.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 -0.7757 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 -1.9757 0.8436 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2285 -1.5688 2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 -0.8506 2.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 -1.2201 2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 -2.3967 2.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -0.2438 2.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -0.9749 2.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 -0.1531 3.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 0.8464 2.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 0.2416 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 -0.8002 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 -1.3540 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 -2.4054 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2973 -2.2647 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2668 -1.2729 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8688 0.1312 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6941 1.2334 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1227 1.3902 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1088 0.4051 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5285 0.5810 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3505 1.6964 -1.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9998 3.1006 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1553 4.0258 -1.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6826 5.4469 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -2.8948 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 -4.1164 0.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -5.0364 -0.0705 P 0 0 0 0 0 5 0 0 0 0 0 0 0.7720 -5.5438 0.8598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 -4.0782 -1.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -6.2936 -0.8735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 -6.5877 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9163 -7.7245 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 -8.0762 -0.4303 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.7109 3.5035 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4482 3.5759 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2902 5.1028 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8132 4.3276 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9880 5.2465 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7662 3.1365 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7090 2.1655 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8026 2.4320 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9171 4.2168 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6229 3.3836 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2246 4.2385 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8160 1.9981 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1026 2.2551 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0840 0.6910 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3330 -0.8354 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6575 -0.8497 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7145 0.8935 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0408 1.0459 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8912 -0.7206 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7553 0.1236 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3045 -0.6094 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8785 1.5404 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3401 2.3887 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8356 2.6371 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 0.9012 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 2.0290 0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4454 2.8384 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 0.5659 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 1.0313 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5042 -2.4587 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 -2.5135 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 -0.9769 2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 0.4321 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 0.4122 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -1.6934 2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 -1.6467 3.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 -0.8248 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 0.3595 4.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 1.5604 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 1.4439 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6786 -0.1880 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 1.0524 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5595 -0.3133 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 -1.6132 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 -1.9159 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9114 -0.5459 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4892 -3.3053 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 -2.7650 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3360 -2.2513 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8086 -3.2878 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2267 -1.3938 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 -1.4937 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8426 0.3055 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8071 0.3466 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2061 2.2347 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5591 1.1710 -1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4437 2.4607 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1351 1.2321 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8578 -0.6557 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0650 0.4845 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0418 -0.4105 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6169 0.5051 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3946 1.5538 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6282 1.6259 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8316 3.4127 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0934 3.4325 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1421 3.8949 -2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0953 3.7763 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3407 6.1625 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6089 5.5459 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7774 5.6707 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 -3.1628 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 -2.4924 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 -4.5500 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -5.7209 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 -6.9637 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1039 -7.4127 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 -8.5452 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 -8.3543 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 -7.2119 0.0285 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 2 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 22 23 2 0 22 24 1 0 24 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 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 39 40 1 0 40 41 1 0 41 42 1 0 19 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 19 81 1 1 20 82 1 0 20 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 47125 1 0 49126 1 0 49127 1 0 50128 1 0 50129 1 0 51130 1 0 51131 1 0 M END