HMDB0093938 RDKit 3D DG(18:0/0:0/i-16:0) 114113 0 0 0 0 0 0 0 0999 V2000 -8.3270 -3.7416 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1947 -3.2508 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0663 -2.0905 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9495 -1.5637 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9068 -0.5150 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5488 0.8077 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8814 0.9570 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6958 2.4167 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9635 3.2687 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5576 2.9958 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1833 1.7805 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7407 1.6070 1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 1.3063 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6270 2.1533 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 1.8730 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 0.6174 -2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -0.5742 -1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 -0.3973 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 -1.2010 0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 0.6288 -0.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 0.8477 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 2.0524 -0.5366 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9328 3.1331 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 2.4602 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 1.5721 0.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 1.0826 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 1.4379 -1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0455 0.1457 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 0.1184 1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 1.4270 1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9181 2.1041 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2590 1.5396 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5600 0.2259 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0406 -0.1396 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3777 -1.4759 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8121 -1.8373 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2372 -3.1439 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1513 -3.1837 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0299 -2.1429 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4859 -2.3310 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2806 -1.2572 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0454 -3.6644 -1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2930 -3.3385 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3029 -4.8560 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7709 -3.4448 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9212 -4.0698 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6720 -2.9497 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5851 -2.5236 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2586 -1.3664 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5733 -2.4780 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 -1.3831 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4901 -0.3198 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7376 -0.9997 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0016 1.4382 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5343 1.3915 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6256 0.6333 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9766 0.4473 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1485 2.4419 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6974 2.8685 -1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0025 4.3318 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5411 3.4171 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2164 3.8763 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9631 3.2262 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6440 1.9456 2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6865 0.8348 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3964 2.5387 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5701 0.8077 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7652 1.1620 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0175 0.2323 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6066 3.2505 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5572 1.9334 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 2.1842 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5035 2.7584 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 0.7611 -3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 0.3876 -3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 -1.0243 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 -1.4037 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -0.0288 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 0.9485 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 1.8903 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 3.2241 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 3.4917 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 2.6416 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 0.3890 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -0.8620 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 -0.7310 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 -0.0606 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 1.2604 3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8724 2.1640 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 3.1479 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 2.4128 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 1.5545 2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 2.2723 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4265 0.3284 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0087 -0.6373 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2089 -0.1593 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6407 0.6374 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6818 -2.2165 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1713 -1.4651 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8843 -1.8942 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4867 -0.9996 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2149 -3.4816 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5091 -3.9188 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1079 -2.9712 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3526 -4.2136 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8492 -2.1754 -2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7212 -1.1547 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6054 -2.0962 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1206 -0.2449 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3665 -1.5153 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9304 -1.2061 -3.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8931 -3.6025 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3206 -4.3710 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5457 -4.0988 -0.9323 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 1 0 13 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 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 40 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 21 78 1 0 21 79 1 0 22 80 1 6 23 81 1 0 24 82 1 0 24 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 41109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 M END