HMDB0062885 RDKit 3D TG(i-20:0/i-15:0/14:0) 158157 0 0 0 0 0 0 0 0999 V2000 5.6403 4.7086 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2122 3.8933 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2442 2.4265 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8255 1.6514 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 0.1843 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3862 -0.6853 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 -0.6026 2.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1629 -1.0288 2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 -0.9755 3.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -1.4169 3.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -0.4983 2.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -0.8606 2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -2.2311 1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -2.7615 1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -3.4345 2.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -2.4761 0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 -2.9141 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3691 -1.7526 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8492 -0.8734 -1.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -0.0199 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 0.2876 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 -0.2994 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8798 1.3077 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 1.3144 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 1.6372 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 3.0318 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 3.1297 3.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 4.5097 3.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 4.5687 5.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 3.7006 5.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6947 4.0344 5.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 4.1716 4.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 3.0260 3.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 3.1772 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 4.0827 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 5.5500 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 6.3350 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 6.3159 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 6.8964 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2609 8.3721 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 6.1954 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1901 -2.7124 -2.6029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0287 -3.3922 -3.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8382 -3.6874 -4.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 -3.6803 -4.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 -4.9379 -4.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 -6.2123 -4.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 -6.8264 -4.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7909 -7.0920 -2.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -7.7963 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -7.2962 -1.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -7.0067 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -6.5947 -1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -6.2870 -1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6395 -5.1363 -2.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -4.7924 -3.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5969 -3.6068 -4.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 -5.9068 -4.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1767 4.4581 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 4.5240 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 5.7795 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 4.0319 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 4.2915 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8101 2.2331 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 2.0576 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8363 1.9947 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1109 1.8012 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -0.1583 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5244 0.0983 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4239 -0.3400 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4846 -1.7362 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0285 -1.2779 3.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 0.4245 3.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1314 -2.0317 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7573 -0.3133 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 0.0122 4.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 -1.7386 4.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 -2.4844 3.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 -1.3626 4.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 0.5164 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -0.4876 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -0.8617 3.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 -0.1046 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -2.2150 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 -2.9428 2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 -2.7165 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 -4.0471 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 -2.8233 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 -0.6763 -2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -0.6644 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 2.2858 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 1.1733 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4321 0.2946 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7795 1.9863 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 0.9307 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5602 1.6051 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0971 3.2225 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7919 3.7974 1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8480 3.0112 3.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 2.3134 3.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1863 5.2025 3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 4.7878 3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 5.6272 5.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 4.3431 5.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 3.7061 6.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 2.6469 5.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 5.0575 5.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0093 3.3897 6.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 5.1363 3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 4.3755 4.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 2.1879 3.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 2.5418 3.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 3.4241 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 2.1312 1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 3.9270 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 3.8015 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8285 5.7657 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 5.8913 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 7.3411 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 5.8485 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 6.8494 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 5.2544 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 6.8569 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 8.6160 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 9.0155 -1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 8.5888 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 5.1264 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 6.7089 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 6.2191 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 -3.5259 -5.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 -2.8142 -4.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 -5.0642 -3.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 -4.8070 -5.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 -6.1458 -6.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1248 -6.9921 -5.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 -7.8172 -4.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3603 -6.1797 -4.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 -7.6815 -2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 -6.0920 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -8.9047 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 -7.9873 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 -6.4084 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -8.0713 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 -7.8638 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7434 -6.1115 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 -5.7367 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 -7.4562 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -7.1925 -2.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -6.1603 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 -4.2311 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8336 -5.3712 -3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 -4.4997 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -3.1211 -4.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -2.8498 -3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 -3.8945 -5.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1589 -6.5560 -4.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 -5.4408 -5.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 -6.4903 -4.9565 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 2 0 14 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 2 0 21 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 18 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 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 17 86 1 0 17 87 1 0 18 88 1 6 19 89 1 0 19 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 40124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END