HMDB0007646 RDKit 3D DG(22:2(13Z,16Z)/14:0/0:0) 116115 0 0 0 0 0 0 0 0999 V2000 -12.8436 1.9888 -1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0519 2.6040 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5907 2.2516 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4449 0.7737 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8580 0.0845 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9919 0.6379 1.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1826 -0.0652 2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8690 -1.4641 2.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5516 -2.4677 1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0086 -3.2251 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5515 -3.0729 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7490 -4.2913 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 -4.1227 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8124 -3.7320 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0994 -2.4137 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5504 -1.2565 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 -1.2831 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -1.1802 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 -1.1742 -1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 -1.0408 -2.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -0.9840 -2.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 0.2513 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 1.0772 -1.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 0.4320 -1.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 1.4390 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 1.4212 0.7480 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7933 1.5710 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 2.7815 0.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 2.5320 1.3428 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9056 2.3921 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 1.2227 2.6125 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 3.5897 2.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 4.6085 1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1058 4.2440 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7756 3.1113 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9365 2.8107 -0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1873 2.5067 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1465 1.3478 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8714 0.0087 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9373 -0.3419 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2925 -0.4172 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5553 -1.4344 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5167 -2.8661 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2322 -3.3721 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1955 2.0343 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0072 0.9162 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7649 2.5792 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4037 2.3257 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2025 3.7136 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9981 2.7474 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2633 2.7041 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3380 0.5547 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9035 0.2889 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9425 0.3898 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8038 -0.9665 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0362 1.7526 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5928 0.5659 3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1019 -1.7581 3.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7339 -1.6439 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6321 -2.6861 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6357 -3.9409 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6337 -2.9908 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1269 -2.1153 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9437 -4.7793 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0753 -5.1321 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8367 -3.3845 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 -5.0892 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 -3.8511 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1491 -4.5551 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0794 -2.1496 -1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 -2.4087 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7959 -0.2904 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 -1.2105 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 -0.4620 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -2.2440 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -0.1773 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -2.0168 -2.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 -0.4255 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -2.1797 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 -1.9075 -3.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 -0.1575 -3.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -0.8919 -3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 -1.8909 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 2.4603 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6323 1.3596 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 0.4642 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 1.6633 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 0.7326 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 3.4966 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 4.0606 3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3399 3.2548 3.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 4.9499 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3237 5.5243 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0270 4.0481 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3191 5.1628 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 3.3699 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 2.1749 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 1.9393 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 3.7065 -1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0023 2.3096 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5690 3.3799 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1130 1.2799 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3424 1.4594 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8947 -0.0772 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9637 -0.7373 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9552 0.4570 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6235 -1.2632 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6027 0.5775 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0818 -0.5979 -1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6004 -1.2067 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8984 -1.2224 1.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7460 -3.4831 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3906 -3.1555 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2228 -3.4748 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3361 -2.8865 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0713 -4.4761 0.1470 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 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 30 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 42 43 1 0 43 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 18 76 1 0 18 77 1 0 19 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 21 82 1 0 21 83 1 0 25 84 1 0 25 85 1 0 26 86 1 1 27 87 1 0 27 88 1 0 28 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 M END