HMDB0007621 RDKit 3D DG(22:1(13Z)/16:1(9Z)/0:0) 122121 0 0 0 0 0 0 0 0999 V2000 -15.8961 1.5886 -2.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5874 1.0825 -2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9893 0.1168 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7841 -0.4818 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2497 -1.4185 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1306 -2.0889 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2520 -2.8913 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9721 -2.6702 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2433 -1.6025 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1918 -2.2865 1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3629 -1.2961 2.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5965 -0.3424 1.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5890 -0.9607 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4968 -1.7072 1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5212 -2.2728 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9931 -1.0771 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -1.2299 -1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8251 0.1474 0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 1.3273 -0.1169 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4629 2.4042 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7832 2.6344 1.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 1.8331 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 0.8904 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 1.2728 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 2.3718 1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 0.4176 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 0.7465 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 2.1925 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 2.8084 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 2.3086 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 2.9814 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3898 2.6629 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3733 3.3957 2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7753 3.0211 2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0221 1.5484 2.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5017 1.3092 2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8757 1.6991 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4081 0.8847 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.5239 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9872 -1.4868 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4378 -1.2274 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9154 -1.3739 -2.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4653 -2.7306 -2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9760 -2.6441 -2.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6751 -3.9495 -2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1588 -3.7069 -2.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4367 0.7412 -3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5352 2.0374 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5833 2.3176 -3.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0143 1.9241 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0031 0.5382 -3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5816 0.7308 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6229 -0.6599 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2033 0.3860 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2086 -1.0569 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8306 -2.2278 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9850 -0.9854 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6506 -2.8331 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6614 -1.3762 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6646 -3.7441 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3792 -3.3243 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8380 -0.8920 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6991 -1.0245 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7536 -2.8988 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6135 -2.9534 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0506 -0.7194 3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7090 -1.8916 3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2887 0.3507 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0261 0.3271 2.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 -0.1367 0.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0514 -1.6046 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 -1.0008 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9637 -2.4799 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9598 -3.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 -2.6860 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 1.1559 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 2.0454 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0353 3.3060 -0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6034 1.8397 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8673 2.8375 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 1.9321 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -0.6453 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 0.6932 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 0.4314 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 0.0975 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 2.3651 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 2.7299 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 3.9099 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 2.8431 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 2.5034 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 1.2163 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 2.5557 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6871 4.0795 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 1.5617 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 2.8232 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1696 3.2166 3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 4.5129 2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9887 3.3575 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4512 3.6393 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4969 1.0131 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6975 1.1569 3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0036 2.0619 2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8411 0.3491 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7257 2.7575 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6684 1.2815 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4303 -0.8933 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7956 -0.6530 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9056 -1.2674 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1668 -2.4972 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9657 -2.0163 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1174 -0.2527 -2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5120 -0.5912 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1240 -1.2001 -3.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2250 -3.1146 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1085 -3.4990 -2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3638 -1.8264 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1207 -2.3103 -3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4856 -4.3384 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3567 -4.6844 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7519 -4.6293 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2351 -3.1951 -3.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5312 -2.9677 -1.5284 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 2 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 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 44 45 1 0 45 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 19 76 1 6 20 77 1 0 20 78 1 0 21 79 1 0 22 80 1 0 22 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 M END