HMDB0068451 RDKit 3D TG(i-22:0/18:0/12:0) 167166 0 0 0 0 0 0 0 0999 V2000 5.3991 10.3508 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 10.4528 -1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 9.4463 -1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 9.3583 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 8.9489 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 7.5305 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 7.1921 1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 5.8241 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 5.5952 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9398 4.1782 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6046 3.7618 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1294 2.3567 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0745 1.3540 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 1.3108 -1.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 0.3181 -1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 0.1147 -2.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -0.8112 -1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -2.1367 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -2.4373 -2.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 -3.0216 -0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 -4.2737 -0.2459 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1342 -5.2937 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -5.7209 -1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -5.0159 -1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -3.7853 -1.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1825 -5.6779 -3.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -4.7713 -3.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 -3.8714 -4.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 -2.9199 -5.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -3.2711 -6.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3577 -3.9618 -7.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 -5.3294 -7.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 -6.4659 -8.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 -6.7367 -7.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -7.9930 -7.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 -9.1136 -7.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7999 -4.0057 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -3.2379 1.8697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 -2.8406 3.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -3.1785 3.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 -1.9924 3.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -1.7714 5.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -0.8041 5.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5062 -1.2979 5.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -0.3318 5.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 1.0211 4.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 2.0188 5.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 1.4942 4.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 1.2874 3.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 0.8501 2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 -0.4307 2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1659 -0.7526 3.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9088 -2.0332 3.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9894 -2.3198 2.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2018 -1.4862 2.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1369 -0.1042 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8019 -0.0552 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7057 1.3791 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3668 1.5878 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0299 0.9467 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3854 1.0321 -2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 10.7247 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5376 11.0557 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6861 9.3406 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 10.4670 -2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 11.4883 -1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 9.5523 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 8.3987 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 10.3094 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 8.5618 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 9.5868 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0971 8.8944 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 7.4070 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 6.8709 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 7.9550 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 7.2184 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0267 5.0357 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5846 5.6498 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6524 5.6811 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2464 6.3020 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 3.5017 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 4.1039 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9034 3.8573 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4964 4.4184 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5670 2.0648 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9176 2.3133 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5461 0.3390 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 1.5466 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6484 2.2881 -1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6263 0.9441 -2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 0.6586 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5546 -0.6009 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3436 -0.2517 -3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 1.0953 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -1.0096 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 -0.3951 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1125 -4.6311 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 -6.2273 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -4.9128 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 -6.3900 -2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 -6.3152 -3.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -5.3803 -4.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 -4.1412 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -3.2476 -3.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 -4.5130 -5.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3779 -2.1879 -5.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -2.2115 -5.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 -2.2676 -7.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 -3.7154 -6.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 -3.7546 -8.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 -3.2977 -8.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -5.4442 -8.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -5.4582 -7.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3327 -6.5071 -9.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 -7.4030 -8.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 -7.1409 -6.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 -6.0157 -6.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9694 -7.7313 -8.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4137 -8.2371 -6.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -8.9253 -6.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 -10.0730 -7.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -9.2662 -8.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 -3.4504 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 -4.9648 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -2.4224 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -1.0041 3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -2.6836 5.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9031 -1.2455 5.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -0.7939 6.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 0.2131 5.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 -2.2472 5.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -1.5389 4.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 -0.7755 5.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -0.2325 6.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 0.9842 3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 1.4579 5.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 2.9687 4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 2.2276 6.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5957 2.2316 4.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 0.5942 5.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 0.5540 2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 2.2392 2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 0.9444 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 1.7142 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5844 -1.2361 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0442 -0.6868 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3607 -0.9404 4.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7286 0.0947 4.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1252 -2.8652 3.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3366 -2.1472 4.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6104 -2.3971 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3419 -3.3834 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5772 -1.4103 3.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0691 -2.0369 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1605 0.3635 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4549 0.5185 2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9439 -0.6555 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7181 -0.5411 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9194 1.8644 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6642 1.8856 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2812 2.6707 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5877 0.5478 -0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 1.6571 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1367 0.0802 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4270 1.2585 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2173 1.5289 -3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2612 -0.0574 -2.2403 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 21 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 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 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 59 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 6 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 36122 1 0 37123 1 0 37124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 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 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END