HMDB0095047 RDKit 3D TG(12:0/12:0/i-24:0) 155154 0 0 0 0 0 0 0 0999 V2000 -1.2878 -3.0853 5.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2646 -4.2227 5.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -5.5528 5.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -6.6724 5.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 -8.0138 4.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 -8.4951 3.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 -7.8303 3.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -8.5698 2.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 -8.0251 2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 -6.6143 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 -6.2414 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 -4.9553 0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 -4.4709 1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 -4.1429 0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8575 -2.9049 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9734 -2.0661 -1.1477 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7244 -2.7295 -2.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2133 -1.7806 -3.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 -2.0809 -4.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 -3.2057 -5.1959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 -0.9606 -5.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 -0.9064 -5.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8712 0.2474 -5.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 0.2722 -5.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 0.2740 -4.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 1.2650 -3.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 2.6864 -3.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 3.4989 -4.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3322 4.9847 -4.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 5.5177 -3.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 5.4507 -3.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 5.7075 -2.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 6.9014 -1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 6.9872 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 8.2125 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 8.2267 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 9.3849 2.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 9.4072 2.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 8.1644 3.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 8.2937 4.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 7.0890 5.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3572 6.8560 6.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 7.3587 5.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -1.5940 -0.6081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 -0.2020 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 0.5951 -0.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 0.3601 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 0.5851 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9237 1.0691 2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 0.2297 2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -0.6898 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 -1.9567 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 -2.7905 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 -4.0224 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 -4.9409 -1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 -5.5641 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9641 -4.6571 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 -2.8487 6.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 -3.3303 5.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -2.1421 5.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 -4.0160 4.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 -4.2783 6.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 -5.3781 4.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -5.6755 6.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -6.6559 5.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 -6.4444 4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -8.7851 4.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -8.3085 5.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -9.6281 3.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -8.3946 2.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -6.8306 3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 -7.7899 4.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -8.5836 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 -9.6408 2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -8.0328 3.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 -8.6757 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -6.5990 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -5.9298 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -6.4228 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 -7.0655 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 -2.3549 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 -3.1484 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -1.1344 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 -3.0932 -2.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -3.5795 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 -0.0046 -5.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -1.1608 -6.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -0.9562 -4.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -1.8746 -5.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 1.2196 -5.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 0.0793 -6.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 1.0890 -6.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 -0.6683 -5.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7022 0.3057 -3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -0.7980 -3.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 1.1924 -3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 0.8091 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 2.7839 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 3.1730 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 3.1659 -5.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 3.3301 -4.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 5.4913 -5.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 5.2324 -3.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 6.6380 -3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 5.0321 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 4.4163 -4.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 6.1333 -4.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 4.7629 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 5.5401 -3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 6.8781 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 7.8581 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 6.0471 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 7.0875 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 9.1105 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 8.0864 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 7.2865 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 8.1853 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 9.3075 2.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 10.3510 1.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2979 10.2962 3.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 9.4803 1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 8.0668 4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 7.2608 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 8.4288 3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 9.1633 4.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 6.1635 4.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 6.0351 5.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8085 7.7635 6.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 6.4948 7.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2815 8.0251 5.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 6.3701 5.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 7.8461 6.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 1.4443 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 -0.1226 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 -0.3248 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1413 1.3718 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 1.6005 3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 2.0336 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 0.9768 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 -0.3338 3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 -0.1338 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7462 -1.0072 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 -2.5689 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 -1.9610 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -2.1701 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 -3.1632 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 -3.7589 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -4.6112 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 -5.7871 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -4.4489 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 -6.0869 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 -6.4132 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7826 -5.1631 -1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 -3.6686 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 -4.5448 -0.0535 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 2 0 12 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 2 0 19 21 1 0 21 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 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 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 16 44 1 0 44 45 1 0 45 46 2 0 45 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 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 15 81 1 0 15 82 1 0 16 83 1 6 17 84 1 0 17 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 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 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 42127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 43132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 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 57155 1 0 M END