HMDB0065216 RDKit 3D TG(a-21:0/17:0/13:0)[rac] 164163 0 0 0 0 0 0 0 0999 V2000 8.1974 -0.3919 4.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7211 0.0706 2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7369 -0.3280 1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 0.1054 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1985 -0.3121 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5652 0.0441 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 1.5095 -2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5729 2.3581 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 2.0012 -2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 2.9447 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 2.6537 -3.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 2.7531 -4.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 2.4494 -5.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 1.0724 -4.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 0.6276 -5.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 -0.7861 -5.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -1.4789 -5.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -1.8618 -6.7913 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -1.7653 -4.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6393 -2.4650 -5.4052 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7522 -1.4559 -5.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 -0.7809 -4.5855 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 0.1895 -4.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 0.3789 -5.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6676 1.0336 -3.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 0.8456 -2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4306 0.6775 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8347 -0.6551 -1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 -0.8050 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 0.1046 -1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -0.1432 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -1.5872 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -1.7446 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 -3.1703 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -3.2382 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 -4.6337 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -3.7081 -4.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 -3.7597 -3.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 -5.0157 -3.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7881 -5.9440 -4.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8612 -5.5070 -2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 -5.9417 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5449 -4.9114 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -5.5693 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 -4.5405 2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 -3.4424 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 -2.5460 3.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -1.3576 2.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -0.4112 3.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4384 0.0794 4.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 1.0744 5.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 2.4659 5.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 2.7634 4.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 4.2814 4.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 4.9360 5.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 6.4329 5.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 6.8034 4.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 6.3025 5.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 8.3072 4.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 8.8217 3.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0705 -0.8072 4.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7793 0.4848 4.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 -1.1599 3.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8483 1.1908 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7282 -0.3527 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7541 0.0976 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7020 -1.4542 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2183 -0.3163 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3163 1.2208 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 0.1580 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0479 -1.4235 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8315 -0.3945 -2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5442 -0.4642 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5630 1.8428 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 1.6766 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3117 2.2513 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8388 3.4037 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5798 2.0547 -3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 0.9449 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 2.7448 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 3.9828 -2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 1.6540 -2.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 3.3967 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 2.1476 -5.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 3.8135 -4.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 3.1450 -4.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7492 2.6301 -6.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 1.0530 -3.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 0.3593 -5.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 0.6364 -6.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 1.2725 -5.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -1.3232 -5.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -0.7455 -3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 -2.7324 -6.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3313 -0.6735 -6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 -1.9352 -6.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7793 1.2763 -3.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2375 2.1019 -3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3206 -0.1104 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3702 1.6283 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7495 1.5003 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 0.9787 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 -1.2579 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4663 -1.2938 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5094 -0.6579 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 -1.8478 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -0.1263 -2.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 1.1794 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 0.1967 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 0.4566 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -2.1607 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 -1.9947 -2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -1.5252 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -1.0642 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 -3.8218 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -3.4970 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -2.5219 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 -2.8750 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -5.2870 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 -4.9418 -1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 -4.5745 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7582 -4.2278 -5.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -4.4080 -4.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7432 -4.8168 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 -6.4248 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8726 -6.5581 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 -6.6551 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7577 -4.3788 -0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3258 -4.2121 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4618 -6.3726 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -6.0088 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -5.0049 3.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 -4.0340 2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -2.7905 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 -3.7825 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 -2.2337 3.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7647 -3.1389 3.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9709 -0.7207 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -1.6715 2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5598 0.3570 3.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 -1.0067 4.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1986 0.3882 3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -0.8357 4.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 0.6729 6.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 1.1082 6.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 3.0495 4.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 2.9498 6.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 2.2034 4.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 2.4565 3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 4.3867 3.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 4.7261 3.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 4.5999 6.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 4.7840 6.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 6.8611 6.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 6.8605 5.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 6.3644 3.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 7.1124 5.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 5.4577 4.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 6.0260 6.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 8.5382 3.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2859 8.8252 5.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 9.5474 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 9.3339 4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 7.9826 3.5767 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 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 20 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 57 59 1 0 59 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 20 94 1 6 21 95 1 0 21 96 1 0 25 97 1 0 25 98 1 0 26 99 1 0 26100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 58157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END