HMDB0068521 RDKit 3D TG(i-22:0/i-13:0/i-16:0) 164163 0 0 0 0 0 0 0 0999 V2000 4.7085 4.9890 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 3.4914 -1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 2.9412 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 2.8402 -2.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 3.1494 -2.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 2.4483 -3.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0503 2.7923 -4.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 2.0583 -5.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 0.5764 -5.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6194 -0.2158 -6.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -0.1067 -6.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 -0.5444 -5.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 -0.5028 -5.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 -0.9558 -4.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 -0.2836 -3.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 1.1055 -3.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 1.7735 -2.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9653 1.0219 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 1.6091 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 1.8990 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 0.6971 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 1.1012 2.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 2.2939 3.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1334 0.2898 3.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 0.8426 4.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 0.0143 5.0516 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9714 0.7293 6.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 1.9899 6.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0884 2.8441 6.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 2.4334 8.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 4.1524 6.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 4.5035 5.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 4.6273 4.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 4.8958 3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3918 5.0126 2.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 5.2316 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 4.1412 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 2.8660 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 1.6821 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 0.5211 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 -0.7826 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -1.7589 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -3.1369 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 -3.8606 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 -3.1984 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -1.2838 5.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 -2.3620 5.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -2.0858 4.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -3.7717 5.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -4.6141 4.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -4.5452 3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -5.2637 2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 -4.6707 3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -5.3508 2.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 -4.7709 2.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8419 -5.3589 1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 -5.0989 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8126 -5.6493 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -5.2936 -1.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1553 -5.0297 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 5.3755 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 5.4558 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 5.3219 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8424 3.2464 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 1.9865 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 2.7490 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0614 3.6970 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 1.7514 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2955 3.2318 -3.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 4.2382 -2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 2.8079 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 1.3553 -3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6106 2.7834 -3.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 3.8806 -5.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 2.6084 -5.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 2.3413 -6.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 2.3626 -5.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 0.3209 -5.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 0.1989 -4.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -1.3212 -6.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 0.0542 -7.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 0.8832 -7.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 -0.8270 -7.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 0.1875 -4.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 -1.5473 -5.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 0.4899 -6.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1803 -1.2057 -6.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0337 -0.9920 -5.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 -2.0623 -4.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 -0.3845 -3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8582 -0.9036 -3.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 1.1867 -4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 1.7470 -4.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0389 2.0729 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 2.7560 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 -0.0593 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8588 0.9444 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0109 2.5661 -0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2962 0.9741 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2012 2.2533 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 2.7546 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6263 -0.0390 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 0.1746 0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 1.2183 5.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 1.7998 4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 -0.1108 4.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1331 0.0943 6.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 0.7479 7.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 4.9321 7.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 4.2797 7.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 3.7464 4.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 5.4676 5.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 5.5704 4.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0475 3.7742 4.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 4.1042 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 5.8531 2.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 5.8844 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 4.1240 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 6.2432 0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1837 5.2745 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 4.0355 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 4.4270 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 2.9889 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 2.6349 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 1.8793 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 1.6074 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 0.3139 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 0.7598 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 -0.6420 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 -1.1139 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 -1.6942 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 -1.3411 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 -3.7228 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1386 -3.1873 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -4.5743 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 -4.5245 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -4.2068 -2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 -3.1064 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -2.4329 -3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -3.9095 6.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 -4.1729 5.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 -4.2237 5.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -5.6500 5.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -3.5578 2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -5.0888 2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -5.2539 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -6.3371 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 -4.9213 4.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2865 -3.5983 2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 -6.4157 2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -5.4216 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -4.9064 3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6751 -3.6661 2.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 -6.4481 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7800 -4.8903 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 -4.0197 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 -5.6726 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -6.7472 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9563 -4.2858 -2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9215 -6.0437 -2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3989 -5.1814 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2696 -4.6430 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9784 -5.7594 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4033 -4.1805 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 26 46 1 0 46 47 1 0 47 48 2 0 47 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 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 3 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 17 94 1 0 17 95 1 0 18 96 1 0 18 97 1 0 19 98 1 0 19 99 1 0 20100 1 0 20101 1 0 21102 1 0 21103 1 0 25104 1 0 25105 1 0 26106 1 6 27107 1 0 27108 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 37121 1 0 37122 1 0 38123 1 0 38124 1 0 39125 1 0 39126 1 0 40127 1 0 40128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 43133 1 0 44134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 45139 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 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END