HMDB0042575 RDKit 3D TG(14:0/20:2n6/20:0) 169168 0 0 0 0 0 0 0 0999 V2000 -3.2754 7.3268 -5.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 7.1093 -6.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6379 5.9020 -6.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 5.9598 -5.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 4.7037 -5.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 3.4897 -5.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 2.6375 -4.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 2.8026 -3.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 1.6426 -3.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8866 0.8244 -2.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.9369 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 1.0858 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 -0.1072 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 0.0672 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 1.3155 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 1.4465 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7563 0.2917 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5702 0.4371 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5906 -0.6036 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 -1.9913 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9964 -2.7834 -2.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 -2.5586 -1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6416 -3.9469 -1.7914 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6642 -4.7948 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 -4.7304 0.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 -5.0113 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 -5.4000 -0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 -4.8811 1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5343 -5.6826 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 -5.6184 3.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 -6.4582 3.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4855 -6.0945 2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -7.0902 2.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -6.7678 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4391 -5.4619 2.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 -5.1487 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3034 -3.8525 2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5320 -3.4731 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0562 -2.1567 1.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3056 -1.7010 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6205 -4.1396 -2.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 -3.5105 -2.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -3.7168 -3.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -4.4581 -4.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 -3.1376 -3.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -3.1415 -2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 -2.5384 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -2.5495 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 -1.9390 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 -1.9516 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 -1.0388 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -1.1861 2.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -0.4113 3.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 0.9968 3.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 1.9955 2.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6053 3.3596 3.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 4.5631 2.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 4.8056 2.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 4.1698 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8758 4.7147 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 5.0961 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 6.3550 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 7.5290 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3859 7.1956 -5.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 6.6392 -4.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 8.3783 -5.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 6.9826 -7.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 8.0449 -7.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 5.0033 -6.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 5.8392 -7.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 6.8098 -5.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 6.1395 -4.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 4.6792 -6.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 4.9050 -5.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 3.2737 -6.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.7400 -4.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 2.9847 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 3.7046 -3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 1.4812 -4.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 0.0139 -2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 0.0660 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 1.8134 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 1.0237 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 2.0551 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 -0.3267 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 -0.9888 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 -0.7970 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 0.0353 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 2.1828 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 1.3553 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 2.3558 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 1.6096 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1925 -0.6382 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4473 0.2758 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8384 0.3702 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9835 1.4824 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3342 -0.5070 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2575 -0.3428 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6197 -4.2990 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -4.6673 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7783 -5.8722 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4877 -5.3176 2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5945 -3.8580 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -6.7297 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 -5.2429 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 -4.5743 3.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6466 -6.0644 4.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -7.5193 3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 -6.5042 4.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 -6.1894 1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 -5.0731 2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -8.1353 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 -7.1029 3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -6.7063 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 -7.5772 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7152 -5.5449 3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 -4.6263 2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 -5.9666 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 -5.1038 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 -3.9972 3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5713 -3.0388 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 -3.3155 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2898 -4.2698 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2317 -2.1994 2.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2937 -1.3683 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5717 -0.7102 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1370 -2.4079 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0495 -1.4817 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 -3.8514 -3.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 -5.2532 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 -3.8024 -4.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -2.0929 -4.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -2.5055 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -4.1654 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 -3.1307 -3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 -1.5136 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 -2.1040 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 -3.6025 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 -2.3862 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -0.8747 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6235 -2.9724 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -1.4745 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 -1.3288 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -0.0271 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -2.3049 2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -0.9414 2.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 -0.7455 3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 -0.8983 4.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 1.2333 4.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 1.3638 3.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 1.9544 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 1.8620 2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 3.4011 4.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 3.4041 3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 4.5432 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6503 5.4984 3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 4.5383 3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4076 5.9404 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5539 3.0931 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 4.0320 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 5.5780 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 3.9460 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 5.2566 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1098 4.2579 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 6.5609 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 6.3772 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 7.4246 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 8.4226 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 7.6095 -1.5444 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 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 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 2 0 26 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 1 0 37 38 1 0 38 39 1 0 39 40 1 0 23 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 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 60 61 1 0 61 62 1 0 62 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 23 99 1 6 24100 1 0 24101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 61164 1 0 62165 1 0 62166 1 0 63167 1 0 63168 1 0 63169 1 0 M END