HMDB0009780 RDKit 3D PI(16:0/16:2(9Z,12Z)) 130130 0 0 0 0 0 0 0 0999 V2000 3.3818 0.5499 -6.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.5545 -5.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6404 -0.7275 -4.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -1.8235 -3.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.7140 -2.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 -0.4106 -1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3066 -0.5987 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5797 -0.4486 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -0.0652 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 -1.1748 1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 -0.9278 3.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 -0.7044 3.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 -1.8024 2.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 -1.4663 3.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 -0.2310 2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 0.0345 2.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 0.9792 3.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -0.7549 2.3075 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 -0.7099 2.5388 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5151 -1.9159 3.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 -3.0630 2.8917 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 -4.3293 3.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 -4.5305 4.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -5.4762 2.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 -5.3017 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -5.0868 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 -3.9575 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 -3.8337 -1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -3.4740 -2.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 -2.1474 -1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -1.5691 -2.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 -0.2027 -2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 0.4215 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 1.8027 -2.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 2.3394 -3.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 3.7245 -2.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5594 4.1443 -3.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 5.5420 -3.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 -0.5207 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 0.6765 0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 0.8540 -0.4924 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.3740 0.8073 -1.8321 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2461 -0.3697 -0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8814 2.3374 -0.4295 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0353 3.3966 -0.7389 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4705 4.1453 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 5.2346 -2.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8523 4.6841 -1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6556 3.9068 -2.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4784 4.6279 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3412 3.5087 -0.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5690 4.7363 0.6154 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0769 3.8734 1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 4.3850 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 5.4933 0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 1.4620 -6.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 0.1622 -7.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 0.8262 -6.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.4363 -4.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 -1.5245 -6.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3698 -1.1155 -5.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 0.1950 -4.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 -2.8358 -4.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 -2.6185 -1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -0.2563 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0042 0.4001 -2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1209 -0.9005 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6331 -0.6155 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 0.2608 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 0.8126 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 -2.1343 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7325 -1.3117 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3639 0.0065 3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 -1.7126 4.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 0.2810 2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 -0.5376 4.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -1.9642 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -2.7258 3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 -2.3712 2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 -1.3320 4.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 0.6430 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -0.3073 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3308 0.2231 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 -1.6660 4.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 -2.1215 3.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -5.8065 3.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -6.3078 2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6687 -4.5017 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -6.2641 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 -4.9902 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -6.0569 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0156 -4.1525 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -2.9912 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 -3.0265 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -4.7897 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 -4.2432 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 -3.3637 -3.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 -1.4213 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -2.1988 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -1.4240 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -2.2166 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 0.4218 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -0.3428 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 0.4540 -3.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -0.1921 -2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 1.6772 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 2.4294 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 2.3873 -4.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 1.6797 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 4.4056 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 3.7644 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 4.1985 -4.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 3.4370 -3.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3565 5.6213 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 5.7503 -4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 6.2675 -3.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 -0.5618 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -1.3159 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0233 -0.1561 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 3.0590 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 3.5238 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0510 6.0992 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9216 5.7244 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4937 2.9291 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1966 5.5019 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1011 3.6734 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5909 5.7610 1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8181 4.2115 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 3.8392 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 5.9215 1.1229 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 2 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 19 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 41 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 45 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 19 83 1 1 20 84 1 0 20 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 29 97 1 0 30 98 1 0 30 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 38114 1 0 38115 1 0 38116 1 0 39117 1 0 39118 1 0 43119 1 0 45120 1 6 46121 1 0 47122 1 0 48123 1 0 49124 1 0 50125 1 0 51126 1 0 52127 1 1 53128 1 0 54129 1 0 55130 1 0 M END