HMDB0042963 RDKit 3D TG(15:0/14:0/20:0) 158157 0 0 0 0 0 0 0 0999 V2000 -2.6511 7.8974 4.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 7.9281 3.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 8.2642 2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 7.3134 3.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1293 5.9092 2.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2372 5.0039 3.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9822 3.5721 2.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0459 2.6330 3.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 1.2050 2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 0.6649 3.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2811 -0.7778 3.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9825 -1.2771 3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 -0.4776 3.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -1.0017 3.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 -2.4354 3.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -2.9213 4.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -4.3280 3.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -4.6122 2.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 -3.7752 1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -4.1774 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -3.6600 -0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -5.1431 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 -5.7291 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 -4.9661 -2.1540 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4151 -4.3017 -1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 -3.1677 -0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 -2.3117 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0369 -2.5402 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -1.1353 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -0.7852 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 -0.4695 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 0.7190 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 1.9849 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 2.3643 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 3.6373 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 3.9027 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3298 5.1516 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 6.3786 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 6.6515 -2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 6.8646 -2.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 7.1389 -4.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 6.0080 -5.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -4.0165 -2.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -4.0881 -4.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0933 -5.0760 -4.7919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -3.1960 -5.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -3.2424 -5.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 -4.4901 -5.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -5.6508 -4.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -5.3732 -3.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -4.9852 -3.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 -4.6800 -2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 -4.2950 -2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 -3.9154 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7204 -2.7650 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 -1.3871 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 -0.9635 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 -1.0844 -1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 7.9016 4.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 8.7667 5.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 6.9352 5.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 8.7164 2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 6.9753 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 9.2548 3.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3326 8.3050 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3605 7.3646 4.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3310 7.6637 2.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 5.8295 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1753 5.5208 3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2344 5.3356 3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1930 4.9971 4.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9171 3.5750 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 3.2337 3.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0404 2.9901 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1181 2.6764 4.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8009 1.1973 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6754 0.5928 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 0.6884 4.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 1.3073 3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1979 -0.8524 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1134 -1.4178 3.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 -1.2961 4.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 -2.3286 3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 -0.3846 2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 0.5779 3.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 -0.9349 4.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 -0.3106 3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.0552 3.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2223 -2.4992 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 -2.2078 3.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 -2.8856 5.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -4.9722 4.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 -4.6621 4.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -4.4926 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -5.6970 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -2.7335 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -3.8952 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 -6.5739 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -6.3528 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 -5.7141 -2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0507 -3.9726 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9648 -5.0222 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -0.2727 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -1.3791 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -1.5719 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 0.1570 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 -0.2756 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 -1.3134 -1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 0.9174 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6038 0.4820 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 1.9602 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8329 2.7855 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6908 2.5361 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 1.5370 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 4.4852 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 3.4975 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 3.0490 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 3.8849 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 5.0270 0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 5.2802 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 6.3604 -0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 7.2442 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 5.8485 -2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 7.5898 -2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 7.7704 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 6.0115 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 8.0490 -4.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 7.3297 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6742 5.1671 -4.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 6.2984 -5.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 5.6992 -5.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -2.1340 -4.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 -3.2289 -6.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 -2.7976 -4.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 -2.4589 -6.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 -4.3111 -6.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -4.8362 -6.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -6.4682 -5.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -6.0613 -4.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -4.5928 -3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 -6.2908 -2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -5.8780 -4.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -4.1878 -4.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -3.8578 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 -5.5545 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 -5.3040 -2.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 -3.5861 -3.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 -4.8272 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 -3.7312 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -2.9063 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 -2.7998 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -0.6274 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 -1.2250 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 0.1516 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 -1.4465 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -0.0978 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 -1.6194 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -1.6839 -0.8391 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 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 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 1 0 27 28 2 0 27 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 24 43 1 0 43 44 1 0 44 45 2 0 44 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 23 98 1 0 23 99 1 0 24100 1 6 25101 1 0 25102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 42131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END