HMDB0071187 RDKit 3D TG(10:0/15:0/20:0) 146145 0 0 0 0 0 0 0 0999 V2000 -0.3005 7.5410 5.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 6.1397 5.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 5.7953 6.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 5.7666 5.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 4.6648 4.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 4.6866 3.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 3.6939 2.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0343 3.6469 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 4.7223 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 6.0922 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 6.4414 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 5.8834 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 6.4362 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 5.8437 2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 4.3357 2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 3.9135 3.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4029 2.4868 3.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 1.5451 3.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 0.1267 3.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -0.9283 3.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 -1.5326 5.0985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -1.4005 3.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 -2.4843 3.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 -2.8011 2.4695 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2369 -1.9895 2.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -2.5836 1.9975 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -1.9281 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -0.8004 2.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 -2.4692 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0036 -1.5098 1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8831 -0.2355 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 -0.5462 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 0.6536 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 1.5349 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 1.0106 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -0.0356 -0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -0.3622 -1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -2.9956 1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -4.1697 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 -5.2381 1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -4.1459 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -5.4387 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -6.3911 -1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -7.6794 -2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -7.3556 -3.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 -6.7037 -4.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -6.3479 -5.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 -5.3263 -6.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 -5.4943 -5.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 -4.3892 -6.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6618 -4.5089 -5.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5530 -5.5957 -6.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2459 -7.0122 -5.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4794 -7.8532 -6.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 7.6470 4.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 7.7466 4.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 8.2438 5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 6.1266 6.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 5.4253 4.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 4.7340 6.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 6.4878 7.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 5.5315 5.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 6.7376 4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 4.8534 3.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 3.6898 4.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 5.7485 2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 4.5353 3.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 3.5322 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 2.6782 2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 2.6888 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 3.3355 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 4.3081 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 4.6885 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 6.6410 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 6.6945 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 7.5931 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 6.2780 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 4.8239 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 6.3659 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 7.5432 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 6.3216 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9749 6.2649 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 6.0205 3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 3.7822 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 4.0620 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 4.2041 4.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 4.5596 3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 2.1156 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 2.3169 4.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 1.6840 4.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 1.6235 2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 0.0944 4.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 -0.0644 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -3.3751 3.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 -2.2691 4.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -3.8755 2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -0.9793 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5254 -1.8283 3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7265 -2.8588 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1505 -3.3745 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9516 -2.0106 1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0928 -1.2754 2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 0.2510 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 0.4326 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -1.3943 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9702 -0.9537 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7248 1.2823 -1.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8951 0.3438 -2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 2.4591 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 2.0369 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5551 1.9131 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 0.6954 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.2665 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 -0.9762 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -0.7864 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 0.5612 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -1.1556 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 -3.5761 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 -3.4706 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 -5.2916 -2.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -5.8709 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2277 -6.7313 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 -5.9228 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 -8.1114 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -8.4075 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -6.9274 -3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 -8.3942 -4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -5.7840 -4.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 -7.3656 -4.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -6.0908 -6.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 -7.3129 -6.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 -5.1522 -7.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 -4.2933 -5.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 -6.4694 -5.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 -5.2055 -4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 -3.4245 -5.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1721 -4.3377 -7.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2040 -3.5031 -5.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6145 -4.5726 -4.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5847 -5.4000 -5.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8143 -5.5273 -7.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4332 -7.4539 -6.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0645 -7.3075 -4.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4647 -7.9092 -7.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3846 -8.8764 -5.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4113 -7.4030 -5.9903 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 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 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 24 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 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 23 94 1 0 23 95 1 0 24 96 1 1 25 97 1 0 25 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 37116 1 0 37117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 52140 1 0 52141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 M END