HMDB0071536 RDKit 3D TG(8:0/a-21:0/10:0)[rac] 128127 0 0 0 0 0 0 0 0999 V2000 -12.2956 -8.3709 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9689 -8.1189 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4103 -6.6960 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1625 -6.5141 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5969 -5.1045 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5328 -4.0499 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2436 -2.6352 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0503 -2.0485 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 -2.4817 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6846 -1.7186 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6012 -1.8130 -0.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8113 -0.9058 0.9546 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8394 -0.1999 0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 0.6756 1.1858 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9966 1.5343 1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8602 2.2035 1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5093 3.1442 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 3.4912 -0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6417 3.7061 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2357 4.7036 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5906 5.9226 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2264 6.8508 -2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4374 7.2404 -3.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4858 7.9622 -2.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8980 9.2428 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 1.3176 0.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 1.0015 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 0.1041 1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 1.7335 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 1.2128 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 1.4272 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 0.9172 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 -0.5323 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -1.1581 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 -0.4866 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 -1.2351 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1298 -0.5831 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4310 -1.3003 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1031 -1.2881 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3788 0.1189 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0640 0.1271 1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3661 -0.6492 1.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3274 -0.0583 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5795 -0.9177 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6041 -0.3799 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9715 1.0163 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7917 -1.3113 -0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8488 -0.8205 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6677 -7.4517 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1386 -9.1048 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4548 -8.8350 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8709 -8.1976 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2143 -8.8228 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1926 -5.9795 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2281 -6.4892 2.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3288 -6.6069 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3613 -7.2270 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7441 -5.1052 0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1922 -5.0246 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7080 -4.1898 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5628 -4.2166 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2938 -2.3515 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1931 -2.0731 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1562 -0.9161 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0198 -2.2074 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4366 -3.5090 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6610 -2.1280 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 0.4629 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -0.9141 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 -0.0835 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6171 0.8538 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 2.2817 2.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3960 4.1078 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1905 2.8808 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5851 4.1986 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1565 4.9743 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6649 5.6890 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2885 6.5300 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 7.7364 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5509 6.2890 -2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8749 6.4168 -3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 7.9867 -3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3141 8.2267 -2.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9251 7.3374 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7559 9.9410 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 8.9964 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1559 9.6215 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 2.8302 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 1.5231 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 1.6139 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 0.0918 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6072 0.9567 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 2.5282 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 1.5364 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 1.0881 1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9673 -1.0753 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -0.7284 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4404 -0.9878 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 -2.2171 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 0.5619 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5105 -0.5600 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0878 -2.2837 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5796 -1.1450 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2194 0.5046 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6130 -0.6531 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2115 -2.3493 -1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1237 -0.8041 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4919 -1.8375 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0402 -1.8901 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4160 0.6418 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9564 0.6906 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3900 -0.3977 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1998 1.1693 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1655 -1.7198 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8314 -0.5644 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5726 0.9795 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9422 0.0070 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3130 -1.9284 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9874 -0.9343 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1167 -0.2955 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8561 1.4017 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1349 1.0729 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1164 1.6830 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4872 -2.3386 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2132 -1.3722 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6804 -0.3965 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3971 -0.0972 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2432 -1.6779 -1.9703 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 2 0 10 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 14 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 45 47 1 0 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 13 68 1 0 13 69 1 0 14 70 1 1 15 71 1 0 15 72 1 0 19 73 1 0 19 74 1 0 20 75 1 0 20 76 1 0 21 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 23 81 1 0 23 82 1 0 24 83 1 0 24 84 1 0 25 85 1 0 25 86 1 0 25 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 39108 1 0 39109 1 0 40110 1 0 40111 1 0 41112 1 0 41113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 44118 1 0 44119 1 0 45120 1 0 46121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 M END