HMDB0115458 RDKit 3D PA(24:1(15Z)/16:0) 135134 0 0 0 0 0 0 0 0999 V2000 14.4699 1.4185 2.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9695 1.5454 2.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5282 2.8656 2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0546 3.0363 2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1835 2.0127 1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1658 1.6896 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3922 1.2130 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0261 0.8745 -2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0130 -0.1802 -2.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8022 -0.0201 -2.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2925 1.1993 -3.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9077 0.9978 -4.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 -0.1109 -4.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3737 -0.3125 -6.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 -1.3926 -6.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0836 -1.4326 -5.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 -1.4574 -4.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -2.5906 -3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 -2.6698 -1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -2.9018 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -2.9842 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -1.7021 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 -0.5967 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -1.1143 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -1.6747 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 -0.9398 2.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 -1.3261 2.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -0.6922 2.3929 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5455 0.8102 2.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7276 1.4602 2.3265 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 3.1222 2.6148 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.6536 3.3360 3.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 3.8540 2.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 3.7692 1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -1.1359 3.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 -1.7003 2.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 -1.7693 1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9672 -2.1734 3.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4088 -1.7105 3.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2250 -2.3351 4.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6535 -2.1924 4.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3084 -0.8948 4.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3273 0.1157 3.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1355 -0.4100 2.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2117 0.6644 1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0516 0.1841 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4025 -0.1503 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4658 -0.5610 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0200 0.3959 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1829 1.0683 -2.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1741 1.9311 -3.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3585 2.6398 -4.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9803 1.9242 3.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7076 0.3341 2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7691 1.8289 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7221 1.6743 3.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4269 0.7012 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9245 2.9412 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0383 3.7131 2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6993 3.2267 3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8433 4.0085 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1149 2.2721 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3700 1.0120 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7811 2.6255 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2968 0.9842 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7699 0.2974 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1832 1.9634 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8141 1.7875 -2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9841 0.4698 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2295 -1.1731 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1102 -0.8858 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3141 1.4604 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9035 2.1138 -3.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 1.9246 -5.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7438 0.6230 -5.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4067 -1.0316 -4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1166 0.1589 -3.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3077 -0.5982 -6.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 0.6507 -6.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -1.5275 -7.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 -2.4068 -6.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -0.6265 -6.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 -2.3810 -5.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 -1.6932 -3.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -0.5437 -3.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 -3.5873 -3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7266 -2.5708 -3.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 -3.5786 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 -1.8237 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -2.1122 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -3.8431 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8271 -3.2423 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 -3.7555 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -1.7972 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 -1.3046 0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2299 -0.4284 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 0.3521 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -2.4527 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 -1.0418 3.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -0.8833 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 1.1325 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 0.9531 3.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 3.8568 3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 3.0323 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 -1.8300 4.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 -3.2965 3.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6179 -1.9776 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3372 -0.6044 3.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6833 -2.1423 5.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0173 -3.4700 4.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2760 -2.7664 3.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9219 -2.7945 5.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4229 -1.1485 4.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0587 -0.4314 5.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3699 0.5154 3.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9076 1.0303 3.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0916 -0.7564 2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6322 -1.2946 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7295 1.5508 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1924 0.9429 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9504 0.8538 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5286 -0.7938 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7687 0.7168 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2655 -0.9705 1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1275 -1.5136 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3427 -0.9000 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8489 -0.1609 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5622 1.2053 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5099 1.8614 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7045 0.3964 -2.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6351 2.6187 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9078 1.2265 -3.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6476 1.9117 -4.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9875 3.1146 -4.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7382 3.4194 -3.5862 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 2 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 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 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 1 0 30 31 1 0 31 32 2 0 31 33 1 0 31 34 1 0 28 35 1 0 35 36 1 0 36 37 2 0 36 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 22 94 1 0 22 95 1 0 23 96 1 0 23 97 1 0 27 98 1 0 27 99 1 0 28100 1 6 29101 1 0 29102 1 0 33103 1 0 34104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 49127 1 0 49128 1 0 50129 1 0 50130 1 0 51131 1 0 51132 1 0 52133 1 0 52134 1 0 52135 1 0 M END