HMDB0070414 RDKit 3D TG(i-24:0/i-14:0/10:0) 155154 0 0 0 0 0 0 0 0999 V2000 1.5204 -1.7312 10.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 -0.5706 9.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 -0.0183 8.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 1.1288 7.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 2.2807 8.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 3.4304 7.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 3.9771 6.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 5.1673 6.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 5.6272 4.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1352 4.4498 3.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 4.2907 3.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1528 3.5086 3.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 2.3699 3.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 1.6843 3.3923 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5694 2.6700 2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 2.8239 1.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 3.6488 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 4.3667 0.9222 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 3.7027 -0.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 4.6500 -0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 4.6190 -2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 3.1656 -2.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 2.6812 -1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8164 1.2840 -1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 0.5421 -2.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 0.3860 -4.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -0.5377 -5.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 -0.1479 -5.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 1.1668 -6.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 1.4861 -6.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 1.6493 -5.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 1.8482 -6.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 0.6079 -7.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 -0.6109 -6.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5588 -1.8298 -6.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 -3.0704 -6.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8611 -4.2542 -6.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8644 -5.5888 -6.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8291 -5.8893 -5.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 -7.3724 -4.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5243 -5.0427 -3.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 0.5190 2.6139 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -0.7363 3.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8701 -0.8916 4.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -1.9088 2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 -2.4942 2.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -1.4381 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -2.0081 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 -3.1516 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -3.6553 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 -2.5899 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -3.1757 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -3.7036 1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5689 -2.7995 2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 -1.7285 2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 -0.7196 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -0.9959 4.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 -2.6216 9.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 -1.9860 11.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -1.4425 10.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 0.1788 10.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -0.9074 9.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 0.3098 8.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 -0.7911 7.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 1.4593 6.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 0.7363 7.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 2.6594 8.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 1.9111 9.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4073 4.1948 8.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 2.9884 7.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 4.3489 7.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 3.1722 5.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 4.8623 5.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 6.0114 6.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 6.3944 4.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 6.0063 5.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 2.6683 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 1.6747 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 1.5362 4.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 3.6118 3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 2.2480 2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 2.6483 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1968 4.0066 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6456 5.6939 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 4.5618 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 4.9611 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 5.2539 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0773 2.4848 -2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 3.2516 -3.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 3.3959 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7086 2.8503 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 1.0908 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 0.7034 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1929 0.9476 -3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -0.5134 -2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 -0.1759 -3.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 1.2640 -4.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 -1.5802 -4.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 -0.5528 -5.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 -0.9343 -6.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -0.1923 -4.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3623 2.0009 -5.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 1.1041 -7.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 2.4941 -7.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 0.7907 -7.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 0.8760 -4.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 2.6207 -5.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 1.9334 -5.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8569 2.7168 -6.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 0.4552 -7.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 0.7911 -7.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0043 -0.4841 -5.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 -0.7932 -5.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5215 -1.7516 -7.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 -1.9897 -7.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -3.1580 -5.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 -2.8584 -5.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8927 -4.1223 -7.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 -4.2398 -7.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 -6.3737 -7.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 -5.7426 -5.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8710 -5.7856 -5.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 -7.5758 -4.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1721 -8.0381 -5.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 -7.4721 -3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 -4.6624 -4.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3148 -4.2952 -3.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5800 -5.7245 -3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 -2.6729 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -1.5860 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -2.8074 3.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 -3.3326 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 -0.5299 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 -1.0564 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 -2.3473 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 -1.1422 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 -2.7548 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 -3.9784 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 -4.4998 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 -4.1370 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -2.2301 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 -1.8103 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 -2.4897 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -4.0796 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 -4.2175 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 -4.5835 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 -2.3187 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8422 -3.4748 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6385 -2.1311 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 -0.6340 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6908 0.3209 1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1147 -0.9255 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 -0.0416 4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 -1.7039 4.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 -0.7715 4.2757 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 2 0 10 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 1 0 24 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 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 14 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 55 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 13 77 1 0 13 78 1 0 14 79 1 1 15 80 1 0 15 81 1 0 19 82 1 0 19 83 1 0 20 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 40123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 41128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END