HMDB0098147 RDKit 3D TG(13:0/18:0/i-18:0) 158157 0 0 0 0 0 0 0 0999 V2000 0.1342 -7.5268 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -6.4093 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 -6.2521 3.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -5.9442 2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 -5.7631 3.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3602 -5.4622 2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -4.2172 1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 -4.0119 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7005 -2.7823 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3738 -1.5088 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3410 -1.2069 2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0246 0.0631 3.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0153 1.2051 2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 2.5171 2.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6679 3.6495 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9142 3.8528 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7725 4.9125 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 4.4380 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2210 3.2832 -0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 5.1921 -2.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 4.5888 -3.0586 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8899 4.4964 -4.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 3.8034 -5.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 2.4790 -4.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 1.8664 -4.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 1.7272 -5.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 1.5721 -4.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 0.8411 -3.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2017 0.7573 -2.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 0.0437 -1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -0.0407 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 -0.7350 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 -0.8122 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 -1.4753 2.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -0.7539 3.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -1.4163 5.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 -2.8401 4.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2057 5.5709 -3.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 5.6780 -1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 4.6423 -1.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 3.5365 -1.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 4.8196 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1523 4.3321 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6936 5.1451 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 4.6908 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 4.8481 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 4.4643 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 3.0278 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 2.6528 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 1.1889 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3302 0.8139 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6361 -0.5651 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4566 -1.1472 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -1.1887 -2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3266 -1.9810 -3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3231 -1.3931 -4.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4204 -2.2359 -5.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9877 0.0044 -4.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -7.7466 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -7.2323 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -8.4096 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 -6.6415 2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5658 -5.4738 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 -5.4725 3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -7.1969 3.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 -4.9949 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 -6.8170 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7777 -5.0161 4.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 -6.7514 3.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6435 -6.3580 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 -5.3557 3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9286 -3.3455 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 -4.4120 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4486 -3.9294 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8989 -4.9125 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7525 -2.6975 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0752 -2.9304 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 -0.7166 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 -1.5748 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3925 -1.1801 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 -2.0349 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -0.0583 3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6949 0.2134 3.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0234 1.2765 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2152 0.9980 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 2.4167 3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4812 2.6580 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 3.5723 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4688 4.5700 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3976 2.9381 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6744 4.2754 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4166 5.8570 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7144 5.1615 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 3.6284 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 5.5257 -4.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8471 3.9781 -4.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 0.7038 -5.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 2.2050 -6.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 0.9996 -5.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 2.5826 -4.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 -0.2313 -3.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 1.2021 -2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 1.7330 -2.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.1856 -3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 -1.0089 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 0.5041 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 1.0108 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -0.5950 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1402 -1.7382 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 -0.1057 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 0.1894 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 -1.4078 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 -2.5263 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -1.5345 3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 0.2704 3.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 -0.7004 3.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 -1.3585 5.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -0.8553 5.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -2.9990 4.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 -3.1031 5.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -3.5475 4.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 5.2381 -3.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 6.5651 -3.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 4.2073 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 5.8561 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2182 4.5103 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 3.2600 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 6.2325 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 4.9747 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 3.6262 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 5.2292 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 5.8650 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 4.1494 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 4.5512 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7718 5.1487 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 2.4040 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 2.8691 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 2.8060 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3290 3.3191 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3432 0.6310 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 0.9953 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0033 1.5742 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6211 0.9488 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7408 -0.7737 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 -1.2327 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8156 -2.2327 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2703 -0.7198 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3546 -1.6680 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -0.1990 -2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6725 -3.0245 -3.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 -2.1134 -3.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 -1.3934 -3.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5865 -1.6003 -6.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2647 -2.9520 -5.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4794 -2.8092 -5.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1963 0.6893 -3.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6132 0.2952 -5.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9365 0.1046 -5.0935 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 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 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 21 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 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 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 21 94 1 1 22 95 1 0 22 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END