HMDB0300562 RDKit 3D DG(i-22:0/18:3(10,12,15)-OH(9)/0:0) 127126 0 0 0 0 0 0 0 0999 V2000 15.7204 -2.1603 2.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8831 -1.7209 2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5313 -0.4140 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3688 0.2176 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0593 1.5231 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8718 1.4952 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1088 0.4238 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9462 0.4953 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1458 -0.4941 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9637 -0.3281 -2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1732 -1.0668 -3.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6774 -0.8001 -1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5783 -0.5788 -2.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4169 0.8249 -2.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 1.8764 -1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8879 1.8571 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 0.7685 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3028 0.9762 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 1.0006 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 1.9896 -1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -0.1812 -0.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -0.2662 -1.6071 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8603 -1.0994 -2.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 -2.4119 -2.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -0.6509 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 0.2341 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 0.4894 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -0.1628 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 1.5253 1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 2.3441 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 1.8130 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 1.3190 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 0.1807 2.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -1.1428 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9736 -2.0190 0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 -1.8439 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 -0.7507 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3916 -0.6088 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0351 0.5636 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4604 0.7965 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6873 1.0650 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1461 1.3119 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0485 0.1865 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4838 0.6094 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4203 -0.5040 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8385 -0.1079 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7787 -1.2240 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4193 -2.4411 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2106 -0.8815 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5395 -1.4222 3.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8411 -2.3154 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0462 -3.1241 3.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0998 -2.4446 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8104 -1.5817 2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2317 0.1075 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6592 -0.2577 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9521 1.8091 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9937 2.2728 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5640 2.3948 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3806 -0.4833 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7020 1.4557 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3377 -1.4581 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8651 0.7431 -2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7579 -0.5697 -3.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4647 -0.3417 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7585 -1.8928 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -1.0713 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9615 -1.1240 -3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 1.1632 -3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 0.8333 -3.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0968 2.8859 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9768 2.0316 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 2.8670 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 1.8828 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4097 0.8235 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6580 -0.2489 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 1.8888 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 0.1323 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 0.7788 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 -1.1461 -3.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 -0.5914 -3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 -2.5763 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 -1.6666 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -0.6646 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 2.1823 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 0.9808 2.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 2.8914 0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 3.2056 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 0.9785 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 2.6088 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 2.2581 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8015 1.2990 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7927 0.0148 2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 0.4766 3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 -1.0918 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -1.7507 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 -3.0581 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 -2.3679 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1508 -1.8064 -1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 -2.8645 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 0.1763 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 -1.0519 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9361 -1.5336 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4229 -0.4743 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 1.4664 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9354 0.3834 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0577 -0.0676 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7853 1.7191 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2964 0.2399 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1429 1.9792 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4324 2.1927 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2971 1.5132 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9860 -0.0559 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8190 -0.7576 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5535 0.7926 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7008 1.5288 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1095 -1.3984 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2939 -0.7515 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9748 0.2336 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0754 0.7540 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6658 -1.4147 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3322 -3.0424 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1138 -2.0786 1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6211 -3.0033 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8417 -1.5933 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4904 -0.9670 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4481 0.1366 -0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 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 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 22 79 1 6 23 80 1 0 23 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 46119 1 0 46120 1 0 47121 1 0 48122 1 0 48123 1 0 48124 1 0 49125 1 0 49126 1 0 49127 1 0 M END