HMDB0010440 RDKit 3D TG(18:1(11Z)/16:0/18:3(9Z,12Z,15Z)) 159158 0 0 0 0 0 0 0 0999 V2000 -6.5740 -6.4700 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6432 -6.5223 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6388 -7.4765 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6535 -7.1462 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3963 -5.7955 -1.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -5.2981 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 -4.9951 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -5.1476 -3.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -6.1451 -4.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 -5.8532 -5.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -4.5408 -5.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -4.1646 -5.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 -2.8464 -6.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -2.4504 -6.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 -1.1746 -6.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 -0.8033 -6.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9654 -0.5497 -5.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2998 0.5954 -4.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 1.3251 -5.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 0.8949 -3.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 1.9898 -2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7651 1.9599 -1.3799 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5279 0.6148 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2535 0.2341 -0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 0.7997 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 1.9144 0.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 0.1866 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 1.2279 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 2.2323 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 3.2642 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 2.5865 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 3.5993 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 4.4089 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1732 5.3916 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0816 6.5717 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8496 6.5307 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7393 6.9873 2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0468 7.5795 2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1718 6.8063 3.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2137 5.3753 2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3295 4.6538 3.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4177 3.1967 2.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1049 2.5166 3.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 3.0293 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 3.9131 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 3.6353 -0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 5.0851 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 4.9643 2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 4.3249 3.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 2.8486 2.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9464 2.1007 3.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0041 0.6278 3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1147 -0.0337 4.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -1.5269 3.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8307 -2.1413 4.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8592 -3.6395 4.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 -4.0933 2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 -3.6107 2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 -4.0142 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -3.4581 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 -3.8034 -1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8604 -5.6874 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2716 -7.4360 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5961 -6.2044 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6498 -5.5161 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6745 -6.9390 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7352 -8.5199 -0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9663 -7.9769 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -5.7448 -2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1481 -5.0953 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 -5.1657 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 -4.6280 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 -4.1187 -4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 -5.3693 -3.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 -7.1719 -3.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -6.7085 -5.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6158 -4.6369 -7.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -3.7288 -5.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -4.9476 -6.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -4.1430 -4.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 -2.0289 -6.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -3.0291 -7.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 -2.3321 -5.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -3.2238 -6.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -1.3375 -8.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -0.3287 -6.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 0.0280 -7.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0939 -1.6925 -7.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 -1.4532 -4.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 -0.3310 -5.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 1.9538 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 2.9015 -3.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 2.0220 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 0.5095 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9059 -0.1147 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 -0.3566 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -0.5215 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 0.6546 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 1.6941 1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 2.7405 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6299 1.6462 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 3.7153 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 4.0312 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 1.8871 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 1.9997 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 4.1145 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 2.9389 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 3.6585 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 4.8517 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1648 4.8534 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 5.7795 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9867 7.2195 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 7.2607 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 6.1528 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4473 6.9088 3.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0561 8.5899 2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3252 7.7666 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0240 6.8140 4.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1481 7.2964 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2638 4.8630 2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4571 5.3205 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1186 4.7309 4.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2942 5.1653 3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5904 3.0756 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1863 2.6970 3.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2532 1.5781 3.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5038 3.1775 3.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5453 2.2098 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 5.7687 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2085 5.6675 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7558 6.0323 2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9595 4.4633 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 4.5106 4.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0060 4.7944 2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 2.5793 3.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5699 2.5144 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 2.4597 2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 2.4167 4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 0.2538 3.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 0.1845 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1271 0.3094 3.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0352 0.1753 5.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2524 -1.7325 2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9322 -1.9334 4.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8015 -1.9706 5.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -1.7466 4.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 -4.0620 4.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 -4.0508 4.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 -3.7057 2.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 -5.1855 2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -4.1161 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -2.5306 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 -5.0934 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -3.5553 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -3.9017 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -2.3523 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 -2.9221 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 -4.6286 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3483 -4.1752 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 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 1 0 25 26 2 0 25 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 2 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 22 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 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 21 91 1 0 21 92 1 0 22 93 1 6 23 94 1 0 23 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 37115 1 0 38116 1 0 38117 1 0 39118 1 0 39119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 42124 1 0 42125 1 0 43126 1 0 43127 1 0 43128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 54143 1 0 54144 1 0 55145 1 0 55146 1 0 56147 1 0 56148 1 0 57149 1 0 57150 1 0 58151 1 0 58152 1 0 59153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 61158 1 0 61159 1 0 M END