HMDB0056053 RDKit 3D DG(18:0/0:0/22:2n6) 128127 0 0 0 0 0 0 0 0999 V2000 -18.8312 1.6733 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4355 0.4833 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1928 0.9076 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7174 -0.1667 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3471 -1.4757 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2905 -1.1465 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0948 -1.6842 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6583 -2.6446 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5426 -2.2742 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9192 -1.1323 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0856 0.0874 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8635 0.4493 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6696 0.6658 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4287 1.0218 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0120 -0.0573 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7328 -1.3637 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6618 -1.2880 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 -0.8691 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 -0.8171 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9938 -0.4173 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 -1.4036 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -0.9902 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -1.8326 1.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 0.2593 0.5399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 0.6362 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 2.0593 0.5706 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8219 2.1726 -0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 2.8766 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 2.5815 0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 1.4959 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 0.5264 1.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 1.4235 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9841 0.0961 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 -0.3631 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5402 0.2852 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7732 1.6623 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1113 2.2817 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2710 1.8904 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8165 0.5080 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1674 0.0118 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7806 -1.3232 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1468 -1.6206 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9089 -1.2705 -1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3763 0.1123 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2242 0.7677 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5304 0.2305 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6106 -1.1131 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1200 -1.3519 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0578 1.7638 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.8507 1.5449 1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7585 2.5645 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2445 -0.4117 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2525 0.2307 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4168 1.2821 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4884 1.7724 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7999 0.1177 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4919 -0.3692 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2544 -1.7981 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1039 -2.1621 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5020 -0.4038 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3747 -1.3821 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4507 -3.0557 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2968 -3.6128 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1685 -3.0585 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0675 -1.0694 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0350 0.3260 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0348 0.9454 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1186 1.3347 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5979 -0.3771 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4698 -0.2076 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8915 1.5272 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6363 1.9366 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6326 1.2292 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0790 0.2714 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7602 -0.1837 1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6410 -1.7869 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4216 -2.0929 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4877 -2.3302 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 -0.6804 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4319 0.1485 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0385 -1.5584 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7775 -0.0556 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3626 -1.8086 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -0.3698 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0216 0.6198 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 -1.5337 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3241 -2.3736 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 0.4131 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -0.0354 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0907 2.5600 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 2.0676 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 2.7288 2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 3.9661 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9665 2.3081 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 1.5643 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0897 -0.0252 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 -0.6943 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 -1.4722 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1133 -0.4941 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3380 -0.4115 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7199 0.2812 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0093 2.3761 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5086 1.7321 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3555 2.2705 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9603 3.4111 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1223 2.6496 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0262 2.0704 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0049 -0.1503 -1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6118 0.3813 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8810 0.7691 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2517 0.0094 1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5581 -1.7331 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0743 -2.0199 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2575 -2.7931 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7740 -1.3370 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6759 -2.0507 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1479 -1.4271 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6016 0.7778 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0509 0.0097 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3776 1.8416 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6295 0.9057 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9983 0.9436 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2412 0.2991 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2517 -1.9328 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1284 -1.0553 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2205 -2.4446 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3443 -0.8102 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6802 -0.9426 0.0781 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 26 28 1 0 28 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 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 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 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 25 88 1 0 25 89 1 0 26 90 1 1 27 91 1 0 28 92 1 0 28 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 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 45121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END