HMDB0071532 RDKit 3D TG(10:0/i-21:0/18:0) 158157 0 0 0 0 0 0 0 0999 V2000 -2.6400 -5.3493 -2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -4.4267 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 -3.1383 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -2.1584 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 -2.6936 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 -1.7729 1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -1.3981 2.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 -0.5846 3.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9645 -0.2447 4.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 -1.5202 4.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 -1.3631 5.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 -2.7100 5.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 -2.9855 3.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 -2.0153 3.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4474 -2.0995 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4581 -1.6865 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0731 -0.2583 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 0.3605 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2289 1.6724 -0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 -0.1140 -1.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 0.7305 -2.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9072 1.5867 -2.1502 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0771 2.8832 -3.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 2.6285 -4.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 3.5315 -5.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 4.5977 -5.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 3.3120 -6.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 4.3328 -7.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 4.1913 -8.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 2.9213 -9.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 2.4952 -10.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 1.1872 -10.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 0.0497 -10.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 -0.3302 -8.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2411 -0.7754 -9.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 1.2218 -2.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 1.1527 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 1.5503 -0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7445 0.6210 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -0.8819 -1.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 -1.2455 -2.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -2.6438 -2.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -3.6038 -1.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 -3.3722 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 -2.2156 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 -2.3294 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 -3.5122 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4611 -3.6699 3.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 -2.4231 4.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -2.6007 5.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -1.4017 6.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 -1.1067 6.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 0.0996 7.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4349 0.3708 8.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 1.4629 9.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 2.8366 8.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 3.0296 8.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 3.3875 7.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -4.6740 -3.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 -5.7771 -2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 -6.0952 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -4.2654 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -4.9621 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -3.3977 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -2.6676 -2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -1.9568 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 -1.1970 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 -3.0949 -0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 -3.6456 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -0.8786 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -2.3977 2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7297 -0.9110 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -2.4018 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -1.0913 4.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 0.3864 3.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 0.4232 3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 0.2910 5.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 -1.9454 3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -2.2592 4.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5887 -0.5219 4.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8547 -1.2075 6.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7339 -2.7043 5.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1183 -3.4638 5.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 -3.1495 2.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6692 -4.0036 3.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 -0.9749 3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1105 -2.2991 3.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4523 -1.6248 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6580 -3.1967 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9193 -1.8664 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5482 -2.3159 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0270 0.3665 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5445 -0.0271 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7669 0.0372 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 1.3678 -2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 2.0782 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 3.7455 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 2.9546 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 2.2985 -6.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 3.3196 -6.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 4.3499 -7.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 5.3427 -7.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 5.0320 -9.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 4.3580 -8.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 2.1093 -8.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 3.0127 -10.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 3.2236 -10.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 2.3851 -9.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 0.9043 -11.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 1.3762 -11.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 0.2303 -9.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9871 -0.8368 -10.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 -1.2314 -8.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 0.4133 -8.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 -1.6644 -8.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 0.0050 -9.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 -1.1564 -10.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 1.0544 -2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 1.0292 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 -1.3127 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 -1.2160 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 -0.5689 -2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8358 -0.8560 -3.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 -2.6648 -3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -3.1418 -3.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8485 -4.6260 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 -3.7847 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -4.3101 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8687 -3.3905 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9965 -2.2753 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 -1.2341 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 -2.4978 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0373 -1.4016 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 -4.4838 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 -3.4056 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4306 -3.9338 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 -4.5503 3.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 -2.2231 4.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -1.5787 3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9853 -3.4961 5.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5874 -2.8265 5.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -0.5398 5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 -1.5060 7.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 -1.9734 7.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 -0.8235 5.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 0.9258 7.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3175 -0.0819 8.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 -0.6081 8.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 0.4921 7.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7734 1.5338 9.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 1.2167 10.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 3.4977 9.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 2.2434 8.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 3.2441 7.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 3.9733 8.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0929 3.0269 7.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0238 4.4835 7.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 3.0186 6.6062 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 1 0 25 26 2 0 25 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 22 36 1 0 36 37 1 0 37 38 2 0 37 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 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 0 21 95 1 0 22 96 1 1 23 97 1 0 23 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 35117 1 0 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 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