HMDB0044312 RDKit 3D TG(16:0/20:2n6/18:1(11Z)) 167166 0 0 0 0 0 0 0 0999 V2000 2.7031 -6.7580 -8.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 -5.5637 -9.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 -4.7028 -8.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 -3.5176 -8.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 -2.6911 -9.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2047 -1.4697 -10.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 -0.2670 -9.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 -0.0304 -8.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 0.6849 -9.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 1.8168 -8.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 2.5495 -7.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 2.6442 -6.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 3.3248 -5.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 4.7944 -5.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 5.3136 -4.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 6.7964 -4.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 7.2894 -2.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 8.7621 -2.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 9.2299 -1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 8.7932 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 9.5738 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 7.5876 -0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 7.0522 0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2872 6.6889 2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 6.0502 2.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 5.4663 4.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 5.5494 4.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 4.7927 4.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 3.9438 5.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 3.2508 6.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 2.3588 7.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 1.6542 7.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 0.7736 6.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6508 0.1043 7.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 -0.7729 6.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0525 -0.0208 5.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9553 -0.9149 4.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8971 -1.2640 3.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8831 -0.8283 2.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1663 -2.0499 1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -1.5538 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4852 -2.7248 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -2.2164 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 -3.3760 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 5.7264 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 5.2613 0.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2711 4.0109 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 3.3366 -0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 3.3804 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 1.8663 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 1.5813 2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 0.1051 2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -0.1348 2.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -1.6201 3.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 -2.3947 3.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -3.8680 3.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -4.2248 4.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -5.7230 4.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -6.3663 3.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -7.8589 3.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -8.2633 4.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 -9.7927 4.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 -10.2923 4.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -7.6899 -8.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -6.6218 -7.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -6.8338 -8.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 -5.0170 -9.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0622 -5.9288 -10.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -5.3257 -7.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 -4.3827 -7.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4349 -3.8455 -9.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1951 -2.8883 -8.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -3.3796 -10.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 -2.6079 -9.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 -1.6142 -10.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 0.5748 -10.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 0.5146 -7.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 -0.9572 -8.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 0.2308 -10.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 2.2840 -9.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 2.2657 -7.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8918 3.6240 -8.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 1.5755 -6.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 3.1085 -6.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 2.8206 -4.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 3.3364 -4.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 5.3260 -5.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4414 4.8414 -6.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 4.7874 -3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 5.1213 -3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 7.3331 -4.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 6.8986 -4.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 7.0028 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4626 6.7207 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 9.3434 -3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7375 8.9847 -3.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 10.3140 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 8.7273 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 7.7126 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 7.6460 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2207 6.1183 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 4.1455 3.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 5.5756 4.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 4.6014 6.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 3.1775 5.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 4.0399 6.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 2.6609 5.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 2.9361 8.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 1.6214 7.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 0.9909 8.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 2.3897 8.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 -0.0057 6.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 1.3665 6.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2950 0.9038 8.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 -0.5154 8.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2979 -1.2474 7.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7736 -1.5766 6.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6093 0.8421 5.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2484 0.3964 4.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7989 -1.3368 5.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6946 -1.9663 3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2836 -0.2493 1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0775 -0.2232 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6872 -2.6443 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 -2.6433 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4193 -0.8807 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 -1.0018 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 -3.2949 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2141 -3.4170 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -1.7192 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 -1.4749 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 -3.0620 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -4.0844 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1972 -3.9437 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 5.8624 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 5.0028 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 3.4847 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 3.7751 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 1.4260 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 1.4834 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 1.9265 3.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 2.1165 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -0.3396 2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 -0.3310 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4313 0.2273 3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 0.3515 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -2.0204 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -1.8385 3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -2.2603 2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 -2.0144 4.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -4.4126 3.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -4.2367 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -3.7541 4.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -3.8995 5.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -6.1361 5.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 -5.9208 5.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -6.2269 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 -5.8762 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -8.2766 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -8.3301 3.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -7.9106 3.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -7.9838 5.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 -10.1157 5.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 -10.2172 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 -10.3707 4.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 -9.6200 5.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 -11.2891 5.3125 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 2 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 2 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 23 45 1 0 45 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 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 23 99 1 1 24100 1 0 24101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 58155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 63167 1 0 M END