HMDB0110597 RDKit 3D TG(i-19:0/18:0/a-15:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 6.4445 8.0735 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 7.7712 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 7.3738 2.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 7.0432 2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 8.1939 2.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 7.9484 3.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 6.8383 2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5307 6.5304 2.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 5.5470 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 5.7297 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 5.5705 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 4.3010 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 3.2417 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 3.5464 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 2.3398 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 1.6176 1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 0.4248 2.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -0.4015 3.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 -1.2566 4.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 -0.3891 3.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 -1.2090 3.9342 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9516 -0.5876 5.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 0.4630 4.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 1.7169 4.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 1.9285 4.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 2.7942 3.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 2.4475 3.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 1.6692 2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3992 1.3751 2.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8266 0.7719 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3535 -0.5113 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 -0.7012 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 0.2877 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 0.0550 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 -1.2589 -2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -1.4391 -2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 -1.4861 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 -1.6722 -1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 -1.8357 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -3.0831 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 -3.3098 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 -4.5925 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -3.5455 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -2.1135 3.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -3.1895 2.4816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 -4.0676 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -3.7507 1.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 -5.2798 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 -5.2391 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3064 -6.6635 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -6.9337 -2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 -6.3411 -3.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 -6.8219 -4.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -6.5817 -5.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -5.3061 -5.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -4.3962 -4.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 -3.1878 -5.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -2.1873 -4.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 -1.0072 -5.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 -2.5337 -4.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2466 -3.5348 -2.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6968 9.1397 0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 7.9836 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2074 7.3974 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 8.7294 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 6.9468 0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 6.4329 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 8.1555 2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 6.1013 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 6.8521 3.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 8.5128 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2796 9.1033 3.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 7.5732 4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 8.8758 3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 5.9764 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 7.2544 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 7.4910 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5291 6.2089 3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 4.5303 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 5.5399 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 5.2268 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 6.8292 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 6.3588 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 6.0202 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 4.5819 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 3.8057 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 2.4361 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 2.6331 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 4.1454 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 4.1885 1.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 1.6735 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 2.6818 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 2.3044 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 1.1907 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 0.8974 3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -0.0864 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -1.9418 4.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 -1.4225 5.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -0.2876 5.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 3.4440 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 3.5063 4.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 3.3326 3.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 1.8425 4.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3588 0.7576 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 2.2850 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9101 2.4040 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8198 0.8552 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9831 0.6765 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7558 1.5922 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9800 -0.8678 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5822 -1.3302 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 -1.7057 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2502 -0.8282 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 1.2964 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0500 0.2248 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 0.8450 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 0.1627 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -1.2301 -3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 -2.1360 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 -2.4010 -3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -0.6478 -3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 -2.2608 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 -0.5246 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0674 -2.5211 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 -0.7620 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -0.9773 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 -1.8340 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 -3.0597 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -3.9296 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -2.4546 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -4.7094 2.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 -4.5458 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -5.4727 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -3.8347 1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 -4.3656 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 -2.6043 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 -2.5561 3.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -1.4719 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 -5.7636 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 -6.0529 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 -4.5896 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 -4.8903 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1699 -7.2569 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4209 -7.0772 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 -6.6866 -2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -8.0521 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 -6.6255 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -5.2367 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 -6.5094 -4.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 -7.9615 -4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 -7.2756 -5.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6267 -7.1696 -6.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -5.4331 -6.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -4.6787 -6.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 -4.9953 -4.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -4.0039 -4.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -2.7321 -6.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 -3.5388 -6.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6119 -1.6437 -4.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -1.3662 -6.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -0.2746 -5.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 -0.5197 -6.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 -2.8530 -4.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 -1.5772 -3.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 -3.5535 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7503 -3.1294 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 -4.5343 -3.1128 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 2 0 24 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 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 21 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 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 58 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 21 97 1 1 22 98 1 0 22 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 42131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 59160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END