HMDB0110144 RDKit 3D TG(19:0/15:0/15:0) 158157 0 0 0 0 0 0 0 0999 V2000 -4.7371 -1.7452 -4.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9481 -3.2050 -4.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8355 -3.6217 -2.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -3.3114 -2.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 -3.7390 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 -3.4110 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 -3.8478 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -3.5896 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -2.1382 1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 -2.0101 2.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 -0.5571 2.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -0.4031 3.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 1.0617 3.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 1.2558 4.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 0.6180 4.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1269 1.2389 2.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 0.6005 2.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1104 1.2297 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 1.1256 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9608 1.8409 -0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 0.3420 -0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 0.4034 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7567 -0.4980 -1.9278 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1945 -1.9045 -1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 -2.9609 -2.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -3.3497 -2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -2.6638 -1.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 -4.6089 -2.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 -4.6691 -3.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -3.7771 -4.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -2.3093 -3.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 -1.7260 -5.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 -0.2504 -5.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 0.2057 -6.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 1.6723 -6.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 2.5460 -5.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 2.3521 -5.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 3.2677 -4.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1051 3.0518 -4.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 3.9947 -3.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 3.7804 -3.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -0.2276 -1.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 0.3824 -1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 0.6814 -3.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 0.6729 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 1.9730 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 2.2045 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 3.4758 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 3.7264 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 2.6391 2.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 2.4277 3.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 3.6598 4.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 3.4161 5.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 4.4319 6.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3012 5.8001 6.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 6.7062 5.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 6.9671 5.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 7.9209 4.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 -1.4896 -4.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0308 -1.1143 -3.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3605 -1.3584 -5.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -3.7683 -4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9153 -3.5600 -4.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6140 -3.0234 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 -4.6768 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 -3.8300 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2851 -2.2207 -2.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 -3.0790 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6442 -4.7836 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 -3.9049 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8961 -2.3000 -0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 -4.9498 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 -3.3812 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -3.9337 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -4.1891 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -1.6737 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -1.5852 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 -2.4138 3.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 -2.5970 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -0.1435 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 -0.0016 3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 -0.9959 3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6549 -0.7951 4.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 1.3952 2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 1.6238 3.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0011 0.8886 5.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 2.3853 4.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4235 0.7308 4.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 -0.4627 3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 1.0533 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2653 2.3107 2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2227 -0.4855 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1105 0.6474 3.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2108 0.9337 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2319 2.3672 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7446 1.4547 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 0.0477 -2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 -0.3059 -3.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 -2.0669 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2685 -1.9975 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -4.8548 -3.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 -5.4326 -2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -4.5628 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 -5.7308 -3.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -4.1355 -5.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -3.9219 -4.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -1.8814 -3.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 -2.0013 -4.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 -2.2113 -6.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.0012 -5.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 0.0348 -5.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 0.3117 -4.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -0.0300 -6.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 -0.3187 -7.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 1.9061 -7.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 1.9091 -7.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 2.4006 -4.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 3.6297 -6.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 1.2843 -5.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 2.6145 -6.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 4.3311 -4.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 3.2055 -3.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 3.2948 -5.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3071 2.0028 -4.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5181 5.0448 -3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 3.8317 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 3.9315 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7489 4.5077 -3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3878 2.7263 -3.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -0.1072 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 0.7491 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 2.8384 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 1.8818 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 1.2992 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 2.2034 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 4.3106 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 3.4761 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 4.7446 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 3.7333 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 1.7043 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 2.8573 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9097 1.6117 3.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 2.1734 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 3.9429 4.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 4.4466 3.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 3.2094 5.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1277 2.4583 5.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 4.3715 7.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 3.9937 7.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 6.3599 7.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 5.7347 6.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 6.5277 4.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4821 7.7639 5.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 6.0795 5.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 7.5149 6.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 8.5954 4.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 8.5079 4.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 7.3597 3.6561 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 1 0 19 20 2 0 19 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 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 23 42 1 0 42 43 1 0 43 44 2 0 43 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 57 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 18 94 1 0 18 95 1 0 22 96 1 0 22 97 1 0 23 98 1 6 24 99 1 0 24100 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 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 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 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END