HMDB0065532 RDKit 3D TG(a-21:0/i-16:0/13:0)[rac] 161160 0 0 0 0 0 0 0 0999 V2000 0.3128 4.2371 6.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 5.7049 6.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 6.0724 5.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 7.5604 4.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 8.0175 3.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 7.3602 2.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 7.8056 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 7.5164 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 7.9527 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 7.6998 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 8.1458 -2.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 7.9921 -3.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 6.6368 -3.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 6.4437 -4.4992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 5.5199 -3.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3507 4.2432 -3.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7094 3.1644 -2.4768 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0068 3.4009 -1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 2.3021 -0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 2.3416 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3327 3.3368 1.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 1.2211 2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 1.6262 2.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 0.4821 3.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 0.9690 4.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 0.0837 5.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6867 -1.2111 5.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 -1.2773 4.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -0.9497 2.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 -1.9566 2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -1.5555 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 -2.5361 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -3.8694 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -4.8914 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 -5.5837 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 -5.0956 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 -4.2834 0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7131 -4.8126 2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 -3.7105 2.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -4.9333 2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -5.5054 4.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 3.0110 -2.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 1.9010 -3.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 0.8160 -3.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 1.8036 -3.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 0.3772 -3.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 0.4779 -3.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 -0.8485 -4.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -1.7398 -2.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 -3.0570 -2.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 -4.0955 -3.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 -3.7760 -5.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 -5.0317 -5.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 -5.5000 -5.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -6.7480 -6.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1619 -7.1812 -5.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -8.4090 -6.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 -9.5420 -6.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -8.8150 -5.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 3.6331 6.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 4.0713 7.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 3.8725 6.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 6.0505 6.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 6.2716 7.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 5.6734 4.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 5.5390 4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 8.0424 5.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 7.8522 5.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 7.7487 3.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 9.1178 3.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 6.2662 2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 7.4711 3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 7.1829 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5554 8.8843 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 8.0131 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 6.4376 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 7.5063 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 9.0513 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 8.3387 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 6.6661 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 9.2394 -2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 7.6401 -3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 8.3899 -4.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 8.7309 -3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 3.9652 -4.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 4.3928 -3.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 2.1604 -2.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 4.3658 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 3.4705 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 1.0689 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 0.2635 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 2.4771 3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 1.9341 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -0.4109 3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 0.2832 4.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 1.5042 3.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 1.8560 5.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -0.1081 6.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 0.7468 6.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 -1.9334 4.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 -1.6779 6.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -0.6050 4.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2451 -2.3213 4.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 0.0811 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 -1.1447 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 -2.1514 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 -2.9552 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -1.4314 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 -0.5537 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -2.1169 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 -2.6189 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 -4.3301 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -3.7516 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 -5.7338 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 -4.4606 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 -6.3063 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -6.4612 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 -4.4646 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 -5.9370 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6567 -3.1899 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -4.2623 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 -5.7248 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 -3.3827 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 -2.8828 2.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5218 -4.1274 3.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -5.6203 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -3.9141 2.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -6.4314 4.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 -5.7648 4.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 -4.7237 4.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 2.3743 -4.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 2.1947 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -0.2235 -2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7973 -0.0983 -4.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 0.9826 -2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 1.1795 -4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 -1.2558 -5.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 -0.5374 -4.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -1.8553 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -1.2054 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 -2.9237 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 -3.4863 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 -4.3672 -3.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 -5.0874 -3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 -3.3582 -5.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 -3.1038 -5.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 -5.8093 -5.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 -4.7511 -7.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 -5.8041 -4.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 -4.7187 -5.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 -6.5156 -7.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 -7.5109 -6.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 -6.3645 -5.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 -7.4760 -4.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -8.2058 -7.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 -9.4536 -7.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 -10.5228 -6.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7202 -9.4057 -5.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 -8.8753 -4.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 -8.0498 -6.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3778 -9.7777 -6.2911 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 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 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 17 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 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 16 85 1 0 16 86 1 0 17 87 1 6 18 88 1 0 18 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 39123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 41130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END