HMDB0050304 RDKit 3D TG(20:1(11Z)/14:0/18:2(9Z,12Z)) 161160 0 0 0 0 0 0 0 0999 V2000 2.6205 9.9727 -6.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 9.6971 -5.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 8.5788 -4.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 8.3395 -3.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 7.2196 -2.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 5.9576 -3.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 5.2707 -4.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 5.6534 -3.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 4.5695 -3.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1046 4.6360 -1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1551 5.8747 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 5.9850 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 5.1678 1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8953 3.7008 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 3.0753 2.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 1.6066 2.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 0.7248 3.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 -0.6702 3.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 -0.8457 2.5443 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 -1.7927 3.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -2.9963 3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -4.2366 3.2361 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8515 -5.4012 2.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6282 -5.6847 3.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 -6.5957 2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -7.0740 1.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -7.0342 3.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 -7.4135 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 -6.1999 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 -5.1731 1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -3.8972 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -3.9406 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 -4.6314 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8091 -4.6765 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2939 -3.2808 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1812 -3.4528 -2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0001 -2.8820 -3.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -2.0028 -4.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 -2.5176 -5.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -3.8555 -5.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 -3.9140 -4.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -2.8981 -4.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 -2.9509 -3.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -1.9303 -3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 -1.9194 -2.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8177 -4.1737 2.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 -4.3230 3.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2237 -4.5026 4.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 -4.2845 2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5222 -4.5292 2.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9639 -3.5058 3.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3098 -2.2605 3.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8822 -1.1934 3.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3157 0.0073 3.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3848 0.8347 2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3562 1.6398 3.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3426 1.0040 4.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 2.0764 4.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0663 3.1466 5.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8024 2.6432 6.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4519 3.8358 7.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 10.2378 -7.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 9.0433 -7.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 10.8038 -6.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 10.5921 -4.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 9.3374 -5.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 8.9698 -4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 7.6615 -5.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 9.2845 -3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 8.0477 -3.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 7.5459 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 7.1058 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 5.5823 -3.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 4.3507 -4.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 5.7243 -4.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 6.6498 -3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 3.5813 -3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 3.7043 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 6.7848 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 6.0439 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 5.9094 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 7.0767 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 5.4665 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4851 5.5404 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 3.3099 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 3.2228 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 3.3882 2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 3.3966 3.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 1.3580 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7974 1.3020 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9337 0.9322 3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 1.0497 4.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -3.1336 3.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -2.8647 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8231 -4.4627 4.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -5.1668 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 -6.2597 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -8.0069 3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -6.3483 3.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -7.8528 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 -8.1237 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -6.5478 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -5.8617 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -4.8935 2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 -5.6717 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 -3.2753 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3049 -3.2733 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 -2.8634 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 -4.3291 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7172 -5.6826 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4635 -4.1450 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 -5.2431 -1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7374 -5.1996 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 -2.9514 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4168 -2.6662 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0611 -4.1337 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7633 -3.1094 -4.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 -1.8375 -3.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2399 -0.9642 -4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 -1.7598 -5.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9354 -2.6023 -6.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -4.0850 -6.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 -4.6725 -4.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 -4.9147 -4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 -3.7734 -3.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8544 -1.8916 -4.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -3.1143 -5.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 -2.6139 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 -3.9260 -3.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -2.2128 -4.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 -0.9418 -3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.0902 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -1.8290 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -2.8745 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3073 -3.3483 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 -5.1136 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3771 -4.7453 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3898 -5.5392 3.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1662 -3.3046 4.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8765 -3.8503 4.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3607 -1.9523 2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0274 -2.5165 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3257 -1.0574 4.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8577 -1.6852 4.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1242 -0.3317 2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8479 0.6693 3.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8818 0.2829 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0240 1.5836 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7633 2.2277 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9020 2.4761 3.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7240 0.2993 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6905 0.4950 4.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 2.4690 3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7073 1.5317 5.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 3.8933 5.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7777 3.7444 4.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1418 2.1416 7.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6096 1.9570 6.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4215 3.4776 7.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7237 4.5851 6.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 4.2004 8.0378 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 2 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 22 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 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 21 93 1 0 21 94 1 0 22 95 1 1 23 96 1 0 23 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 45134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 60158 1 0 61159 1 0 61160 1 0 61161 1 0 M END