HMDB0068867 RDKit 3D TG(22:0/i-17:0/i-14:0) 170169 0 0 0 0 0 0 0 0999 V2000 -5.1353 3.9270 -5.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2212 3.8829 -4.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6117 5.1555 -4.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6474 5.8938 -3.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 6.3347 -4.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 7.1378 -3.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 6.4922 -1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2612 5.2671 -1.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 4.6830 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 4.2204 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 3.1011 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 2.6491 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 1.5568 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8323 0.3496 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 -0.7890 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6122 -1.9605 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 -3.0882 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7537 -4.3644 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6663 -4.5247 -2.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 -4.0217 -2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 -4.6235 -1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2353 -4.3399 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -5.1757 -2.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -3.3572 -0.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -3.3397 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -3.1612 -2.1688 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5086 -1.7100 -2.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -1.1248 -2.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 0.2181 -3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 0.8071 -3.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1739 0.8792 -3.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 0.2063 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 0.4244 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 -0.2058 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 0.0814 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 -0.5841 2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 -0.3732 4.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -1.0246 5.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -2.4825 4.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -3.2427 5.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 -3.2558 7.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 -4.1675 8.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.9069 8.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9269 -3.3929 -1.9693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 -4.3349 -2.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1011 -5.0576 -3.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1166 -4.5000 -2.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3368 -5.0817 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8087 -5.1963 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4537 -3.8111 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7117 -2.8688 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3708 -1.5023 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6345 -0.4862 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6017 -0.8220 2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7940 0.2118 3.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3909 1.5632 2.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6085 2.6621 3.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2017 2.6930 3.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3216 3.6798 3.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 5.1204 3.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 5.6270 4.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 5.6678 2.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 3.5076 -5.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4451 3.2379 -6.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0067 4.9478 -6.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8877 3.1110 -4.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1426 3.3858 -5.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 5.8586 -5.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5421 5.0182 -3.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 6.7580 -2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3358 5.2748 -2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 6.9062 -4.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 5.4165 -4.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1441 8.0334 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 7.5394 -3.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9964 6.2164 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 7.2703 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 4.5220 -2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 5.6034 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 5.3292 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 3.7668 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 4.9784 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 3.7740 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 3.4725 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 2.3249 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3008 2.2157 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4511 3.4711 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3899 1.2421 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3456 1.8393 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4728 0.0092 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 0.5991 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1373 -0.5356 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3116 -1.1719 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 -2.2480 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -1.6081 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3219 -3.2576 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9172 -2.7042 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 -4.8473 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6147 -5.0346 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 -5.6374 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 -4.0759 -3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 -4.4313 -3.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -2.9399 -2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2323 -4.3789 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -5.7394 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 -4.2186 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -2.4491 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -3.8045 -2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -1.1503 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -1.5638 -3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6115 0.8077 -4.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 1.9208 -2.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 0.6146 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -0.8560 -2.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4267 1.5240 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 0.0203 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 0.2121 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 -1.2913 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 1.1484 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -0.3635 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -0.0534 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -1.6393 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 0.6946 4.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -0.9315 4.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5818 -0.7750 6.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 -0.5092 5.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -2.6406 3.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 -2.9336 4.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 -2.9735 5.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -4.3388 5.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6143 -3.6610 7.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 -4.4763 9.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -5.0519 7.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 -3.5875 8.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 -1.5004 8.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 -1.2598 7.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -2.0430 9.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5837 -5.1454 -3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5009 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -6.1583 -1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 -4.6103 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3503 -5.8761 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 -5.6026 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4330 -3.3729 -1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4968 -3.8721 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 -3.2617 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 -2.8012 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4231 -1.5665 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2824 -1.1638 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6367 -0.2783 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2433 0.4586 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2214 -1.8539 2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6494 -0.7761 2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 -0.0604 4.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 0.1269 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3578 1.8355 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4231 1.5767 3.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6399 2.4095 4.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1608 3.6048 3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 1.6687 3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 2.6640 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 3.4288 4.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 3.4456 3.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 5.6452 4.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6596 6.5919 4.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6368 5.8386 3.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 4.9039 5.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 5.2520 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 6.7641 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 5.2887 1.7178 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 2 0 29 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 41 43 1 0 26 44 1 0 44 45 1 0 45 46 2 0 45 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 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 20102 1 0 20103 1 0 21104 1 0 21105 1 0 25106 1 0 25107 1 0 26108 1 6 27109 1 0 27110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 42132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 43137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END