HMDB0045517 RDKit 3D TG(20:0/15:0/20:3n6) 170169 0 0 0 0 0 0 0 0999 V2000 1.3322 0.3517 -1.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 0.0526 -2.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -0.6985 -1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -0.9542 -2.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.8258 -4.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 -1.9946 -4.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0871 -3.1371 -5.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -4.4813 -4.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 -4.9817 -4.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4281 -5.9178 -3.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5129 -6.6293 -2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -6.7501 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 -6.2782 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9732 -5.4376 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -4.2590 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 -3.4763 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8609 -2.3630 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0611 -1.6377 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5650 -0.5601 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5891 0.5073 1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0008 1.1061 0.9013 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 0.8903 3.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 1.9060 3.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 1.8593 3.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3253 3.1623 3.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 3.2690 4.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 4.3973 5.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 5.2971 4.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 4.6983 6.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 4.6292 6.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 3.2084 6.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4128 2.9172 5.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 3.7871 4.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 3.4914 3.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 4.3798 2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 4.1507 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9131 4.8446 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 6.2998 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7962 7.2095 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 7.1916 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 5.9764 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4968 6.2046 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 4.9772 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8541 3.7828 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8932 4.1393 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 3.0095 -3.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3463 1.7943 -2.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 0.7439 3.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -0.0608 2.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 0.2357 1.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 -1.2566 2.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -1.8099 1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -3.0579 2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4956 -3.6596 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -4.0130 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -4.6505 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 -5.9539 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 -6.6038 -1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 -5.7661 -2.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 -6.5321 -3.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 -5.8163 -4.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 -4.4600 -4.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5384 -3.7912 -5.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6297 -3.6112 -4.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 1.1770 -1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 0.7112 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0373 -0.5427 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9811 1.0287 -2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 -0.5454 -3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 -1.6323 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -0.1014 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 -1.4648 -2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 0.0469 -3.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 -2.7197 -3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 -1.2183 -4.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 -1.0334 -5.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 -3.0095 -5.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5812 -5.0251 -4.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -5.0418 -6.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -4.6087 -4.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -6.1489 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 -6.4576 -3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -7.7455 -3.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7104 -7.3711 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 -6.5477 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -5.0684 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -6.0169 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 -4.6130 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 -3.5876 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4524 -4.0983 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4005 -3.0311 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 -2.8512 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 -1.7372 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8507 -2.3885 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8130 -1.1397 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9668 -0.9721 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4775 -0.1075 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 1.9215 4.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9402 2.8753 3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 1.9040 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 3.3235 2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 3.9703 3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 5.7378 6.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.9844 7.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 5.3735 5.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 4.8281 7.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 2.5855 6.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 2.8579 5.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 3.2239 6.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 1.8621 5.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 4.8364 4.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 3.4582 4.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 3.6691 3.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 2.4475 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 4.0288 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 5.3790 2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3699 4.3019 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 3.0170 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 4.5117 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 4.3577 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 6.5982 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 6.5683 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 7.3040 1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4173 8.2812 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 7.5890 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 8.0173 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 5.0556 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 5.7824 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9062 6.9966 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5119 6.5871 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1960 4.6719 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3824 5.1831 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5978 2.9665 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 3.4171 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 4.9572 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9042 4.4957 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 2.7320 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4460 3.3825 -4.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3902 2.1226 -3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1403 1.3309 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0843 1.0838 -3.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -2.0064 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -0.9016 3.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 -1.0211 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 -2.0125 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 -3.8416 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -2.8096 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -4.6137 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 -3.0315 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -4.6700 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 -3.0536 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -4.7925 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 -3.9389 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -5.7621 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3262 -6.6671 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -6.8534 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 -7.5669 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 -4.8102 -2.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7114 -5.5843 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 -7.5071 -3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 -6.6413 -4.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0773 -6.4335 -5.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5714 -5.6758 -3.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 -3.8304 -4.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -4.5818 -5.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 -2.8249 -5.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9160 -4.4337 -6.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2571 -2.7277 -4.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3306 -4.4876 -4.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2126 -3.5914 -3.4737 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 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 2 0 27 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 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 24 48 1 0 48 49 1 0 49 50 2 0 49 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 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 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 19 96 1 0 19 97 1 0 23 98 1 0 23 99 1 0 24100 1 6 25101 1 0 25102 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 42129 1 0 42130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 47139 1 0 47140 1 0 47141 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 59158 1 0 59159 1 0 60160 1 0 60161 1 0 61162 1 0 61163 1 0 62164 1 0 62165 1 0 63166 1 0 63167 1 0 64168 1 0 64169 1 0 64170 1 0 M END