HMDB0071243 RDKit 3D TG(10:0/12:0/i-20:0) 137136 0 0 0 0 0 0 0 0999 V2000 -3.8333 -0.7667 -8.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3095 -0.4823 -8.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8761 0.2583 -6.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 1.5885 -6.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 2.3294 -5.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6819 1.5608 -4.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3164 2.3856 -3.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 1.7740 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9841 1.4605 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 2.6773 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 2.4330 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 1.4596 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6794 0.3520 -0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 1.6927 -2.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 0.9010 -3.0086 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2305 0.1560 -4.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 -0.7485 -3.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 -1.8488 -2.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 -2.0404 -2.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 -2.8382 -2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0225 -2.4887 -2.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 -3.5212 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3129 -3.1954 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8457 -3.2095 -3.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6856 -4.5710 -3.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2476 -4.5282 -5.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 -3.5179 -6.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 -3.8088 -6.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 1.4667 -3.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 1.7037 -2.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6454 2.4917 -1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 3.1906 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 2.5372 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 3.0489 1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 3.0952 2.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6712 3.5342 3.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 2.5614 3.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2064 1.2116 4.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 0.1114 4.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9968 -1.1596 4.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -1.1235 5.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6137 -2.3612 6.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -2.6383 5.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7062 -1.4856 5.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8580 -1.6793 4.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7531 -0.4278 4.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9638 -0.4642 3.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8732 0.7115 3.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4717 1.0095 4.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3993 2.2518 4.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5300 1.4248 6.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -0.0419 -8.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 -0.6883 -6.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6589 -1.8124 -8.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 0.0454 -9.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 -1.4709 -8.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9508 0.3804 -7.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7121 -0.3714 -6.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 1.4319 -6.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3503 2.2382 -7.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 3.2891 -5.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 2.5792 -5.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2621 0.6245 -4.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6455 1.3580 -3.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8547 3.4049 -3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3870 2.5524 -3.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 0.8027 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9344 2.4017 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 1.0459 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 0.7710 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 3.2454 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7247 3.3939 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 3.4462 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0194 2.1646 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 0.0253 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -0.4478 -4.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 0.8254 -4.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -2.8953 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -3.8388 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 -2.4790 -3.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 -1.5433 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 -3.3687 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5957 -4.5429 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4529 -2.1572 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9375 -3.8557 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9565 -3.0226 -3.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3490 -2.4699 -3.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2804 -5.3231 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 -4.8139 -3.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3458 -4.3218 -5.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1614 -5.5299 -5.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 -2.4699 -5.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0515 -3.6170 -7.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 -4.0488 -7.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 -4.6455 -5.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5383 -2.8949 -5.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 0.6455 -4.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 2.3418 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 1.4799 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 3.1405 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 4.1117 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 2.4492 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 3.8718 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 2.1652 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 4.5554 3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 3.5666 4.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 2.5615 3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 2.9095 4.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 1.3194 4.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 0.8531 3.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 -0.0676 3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 0.3298 5.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 -1.2471 3.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -2.0618 4.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -1.0175 6.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 -0.2368 5.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 -2.3940 7.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -3.2227 6.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -2.7463 4.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1851 -3.5850 5.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -1.4635 6.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 -0.5121 5.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4909 -1.6798 3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4305 -2.5875 4.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0818 0.4342 4.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0278 -0.4966 5.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7231 -0.7061 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5882 -1.3589 3.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 1.6669 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7149 0.5864 2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1371 0.2208 5.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6413 2.6108 5.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2731 1.9986 4.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7978 3.0510 4.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3939 0.6892 6.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5501 1.7637 5.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9934 2.3112 6.6145 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 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 1 0 26 27 1 0 27 28 1 0 15 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 48 49 1 0 49 50 1 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 15 75 1 1 16 76 1 0 16 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 0 25 89 1 0 26 90 1 0 26 91 1 0 27 92 1 0 27 93 1 0 28 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 48129 1 0 48130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 M END