HMDB0050305 RDKit 3D TG(20:1(11Z)/14:0/18:3(6Z,9Z,12Z)) 159158 0 0 0 0 0 0 0 0999 V2000 -4.0961 -10.6435 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8568 -10.6860 2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6185 -10.4685 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 -9.1084 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -8.7722 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 -8.7860 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -7.7770 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 -6.4607 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -6.2439 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 -5.2714 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0386 -4.1957 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 -4.2501 1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 -3.2780 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 -2.0204 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 -1.8501 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9316 -0.5842 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 -0.5208 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 0.7295 -2.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6438 1.3744 -2.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3786 1.0912 -3.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 2.2187 -4.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 2.4559 -4.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1033 3.1937 -3.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 2.4220 -2.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 3.0935 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 4.3616 -1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 2.5363 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 3.6526 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6156 3.1600 2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0527 4.2594 2.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 5.2524 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 6.3121 3.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 7.3646 3.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 8.3740 3.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 8.3860 2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 7.4622 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 6.9066 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 7.1531 2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 5.9347 3.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 5.2840 3.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 4.0689 4.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 2.9964 3.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 1.7230 4.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 0.6936 3.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 -0.6193 4.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 1.3686 -5.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 1.2609 -6.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 2.2343 -7.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -0.0333 -6.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7891 0.1601 -8.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 1.0229 -7.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 0.7151 -6.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 -0.5283 -6.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 -1.8329 -6.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 -2.1011 -5.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 -2.1128 -4.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 -2.3783 -3.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 -2.4393 -2.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7618 -2.7031 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -2.7680 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -3.0280 1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 -9.6581 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8405 -11.4248 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -10.8210 0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -11.6426 3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8561 -9.8364 3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -10.5195 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -11.2152 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8245 -8.2937 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -9.0757 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 -9.6206 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -7.8399 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 -9.7127 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 -7.8233 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -5.6979 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 -6.4504 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 -7.0087 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -5.1733 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -3.2763 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -4.3316 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4574 -5.1970 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0577 -3.4252 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0495 -1.8623 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -1.2018 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1727 -2.7318 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0441 -1.7378 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 0.2865 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7388 -0.5563 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5326 -1.3619 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -0.4404 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9558 2.0541 -5.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 3.0953 -3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 3.2495 -5.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 4.0289 -3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 3.6861 -3.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 1.8870 -0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 1.9336 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 4.2908 1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 4.1990 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 2.5753 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 2.4548 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 3.7161 3.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 4.7443 3.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 5.6063 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 4.6653 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1234 5.8039 3.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 6.8925 2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 6.8942 4.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4399 7.9351 4.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 8.8677 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 9.3490 3.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 9.4440 1.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 8.6126 3.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 7.1485 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 6.1885 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 7.5456 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 7.9318 3.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 6.2221 3.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 5.1905 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 6.0281 4.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 5.0152 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 4.2998 5.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 3.6178 5.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 2.7567 2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 3.3797 3.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 1.3532 4.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 1.8927 5.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 0.5875 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0514 1.1294 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.5227 5.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -1.3745 3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 -0.9030 4.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.6653 -6.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 -0.5669 -7.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0552 -0.7700 -8.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 0.7099 -8.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 2.1238 -7.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 1.0511 -8.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 1.6241 -6.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 0.7614 -5.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2313 -0.5589 -8.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 -0.4958 -6.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -2.1887 -7.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 -2.6060 -6.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 -3.1075 -5.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 -1.3853 -4.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3710 -1.1513 -4.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5409 -2.8948 -4.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 -1.5798 -2.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -3.3216 -3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0613 -3.2723 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 -1.5111 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 -1.8029 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 -3.6264 -0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5520 -3.6242 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 -1.8502 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9931 -3.4504 2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -3.7325 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8581 -2.0370 2.0450 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 2 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 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 21 91 1 0 21 92 1 0 22 93 1 6 23 94 1 0 23 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 37115 1 0 38116 1 0 38117 1 0 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 45132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 54143 1 0 54144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 61158 1 0 61159 1 0 M END