HMDB0072235 RDKit 3D TG(10:0/15:0/18:0) 140139 0 0 0 0 0 0 0 0999 V2000 1.5013 3.3540 -3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 2.0177 -3.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2363 2.2126 -4.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 0.9420 -5.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -0.2050 -4.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 -1.3871 -4.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 -2.6175 -4.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 -3.0233 -3.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 -4.2707 -2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 -4.8054 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 -5.1070 -2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 -3.9242 -2.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 -4.4576 -3.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0661 -3.5593 -4.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -2.5050 -3.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 -1.3701 -2.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 -0.3896 -2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8881 0.7498 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7076 0.7778 -2.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 1.7459 -0.7781 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 2.8221 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 2.4527 0.4080 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7325 3.7663 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 3.6609 1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 3.0826 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 2.6168 -0.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 3.0491 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 2.5251 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 3.3517 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 2.6363 -1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9808 3.3874 -2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 2.6109 -2.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 3.1085 -4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 3.2697 -5.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 4.2655 -5.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 1.6814 1.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 0.4134 1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 0.0097 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -0.4754 2.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -1.8146 2.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -1.9554 2.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -1.4032 3.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 -1.9565 5.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -3.4390 5.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 -4.1332 6.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 -4.1746 7.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -2.9189 7.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 -2.0996 8.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -0.8403 8.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 0.0373 9.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 0.4232 9.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 1.1674 7.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0931 3.9221 -4.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 3.1311 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 3.9434 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 1.2528 -3.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 1.7333 -4.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 2.5134 -3.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1781 3.0576 -5.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 1.1235 -5.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 0.6028 -5.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 0.0837 -3.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1873 -0.4197 -3.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 -1.6220 -5.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 -1.0988 -5.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 -2.4500 -3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 -3.4327 -4.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -3.2253 -4.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -2.1960 -2.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -5.0698 -3.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -4.1834 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -5.7208 -1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -4.0445 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5466 -5.7802 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -5.7237 -3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -3.2186 -3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -3.4327 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 -5.3240 -4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 -5.0243 -2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9252 -4.2219 -4.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 -3.1481 -5.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1658 -2.9630 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6072 -2.0615 -3.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 -1.5761 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 -0.7596 -3.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2592 -0.8833 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 0.0218 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 3.3439 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2352 3.6258 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 1.8993 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 4.3241 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 4.4439 -0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 2.5324 2.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 4.1163 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 1.4832 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 2.4525 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 4.3767 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 3.4547 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 2.5914 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1819 1.6371 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 3.5075 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 4.3914 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 1.5311 -3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9251 2.4725 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7017 2.4159 -4.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3287 4.0762 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7090 2.2688 -5.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 3.5819 -6.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0614 4.9994 -4.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 3.8337 -5.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 4.9014 -6.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1531 0.0959 3.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 -0.6409 2.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 -2.3269 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -2.4154 3.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 -1.5601 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0987 -3.0647 2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -0.2964 3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6241 -1.6602 3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 -1.7177 5.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -1.5093 5.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 -3.6736 4.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -3.9558 4.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 -3.7834 7.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -5.2118 6.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 -4.8441 8.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 -4.7104 6.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 -3.2993 8.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 -2.3405 6.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5328 -1.9266 8.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 -2.6637 9.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -0.2628 8.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 -1.1634 9.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 -0.5005 10.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 0.9220 10.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -0.4469 8.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 1.1406 9.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 1.3780 7.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 0.5805 7.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 2.0872 8.0486 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 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 21 88 1 0 21 89 1 0 22 90 1 6 23 91 1 0 23 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 35111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END