HMDB0069205 RDKit 3D TG(i-22:0/i-24:0/10:0) 179178 0 0 0 0 0 0 0 0999 V2000 8.0186 3.4214 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0547 3.4302 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3486 2.9846 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3653 2.9890 2.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8400 2.5919 4.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2808 1.1702 4.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7555 0.7730 5.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2155 -0.6006 5.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 -0.9650 4.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3884 -1.0002 3.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5260 -1.3983 2.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4759 -0.6172 2.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 -0.6586 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5752 -0.1164 -0.0409 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2827 -0.8405 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 -0.0610 -0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -0.4367 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -1.4813 0.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 0.3809 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 1.2886 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 2.0952 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 3.0289 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 3.7862 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 4.7504 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1943 4.3364 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 3.5983 3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 4.3297 3.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 3.4564 4.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0915 3.0804 5.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 2.1836 6.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2803 1.6767 7.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4334 0.8828 7.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 -0.2701 6.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 -1.2041 7.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 -2.3605 6.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 -1.9049 5.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 -3.0944 4.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -2.5496 3.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -3.9760 5.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 -0.1207 -1.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 1.0432 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 2.0840 -1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 1.0785 -3.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3256 2.4726 -4.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 2.7043 -5.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 1.8020 -6.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 2.0460 -5.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 1.1667 -6.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 1.4973 -5.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5365 0.7573 -6.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -0.7207 -6.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 -1.3612 -6.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.9572 -5.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 -1.6052 -6.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2656 -1.1577 -5.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1107 -1.3980 -3.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0887 -2.7321 -3.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0317 -3.6817 -3.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1307 -4.9975 -2.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 -5.9892 -3.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6877 -5.5748 -3.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -5.3090 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 -4.9089 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 -6.0864 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 -4.7470 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 2.6090 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4602 3.3855 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4577 4.3898 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8822 2.7247 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4278 4.4560 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 3.6804 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 1.9885 1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8015 4.0321 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2261 2.3368 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9940 3.2403 4.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6628 2.6127 4.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.5277 3.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4759 1.1463 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 1.5394 5.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6406 0.8376 6.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8795 -0.7814 6.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0863 -1.3294 5.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 -1.9792 4.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 -0.2938 4.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 -0.0738 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8544 -1.7359 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 0.9533 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -1.8704 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.9246 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 1.0237 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 -0.3405 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 0.6892 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 2.0020 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 1.4479 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 2.7687 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 3.7627 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 2.4310 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 4.2541 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 3.0702 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 5.5457 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 5.3534 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6416 5.2958 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 3.7510 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5192 3.6162 3.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 2.5285 2.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 5.2625 4.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 4.6234 3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 2.4883 4.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 3.9338 5.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 3.9465 6.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8627 2.4412 5.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 1.3755 6.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 2.8112 7.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7520 2.4990 8.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 1.0612 8.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0033 0.4385 8.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1195 1.5471 6.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 -0.7635 6.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 0.1045 5.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 -0.5985 7.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6789 -1.5254 8.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -2.9945 7.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 -2.9446 6.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 -1.2805 4.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -1.3255 5.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -3.6870 4.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 -1.4419 3.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -2.7418 3.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -3.0670 2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -3.3839 6.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 -4.5391 4.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0035 -4.7152 5.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 0.6989 -3.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 0.3925 -4.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 3.1155 -3.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 2.8916 -3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 3.7663 -5.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 2.5563 -5.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 2.1553 -7.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 0.7589 -6.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0253 1.8666 -4.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 3.1266 -5.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 1.4921 -7.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 0.1155 -6.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 1.4823 -4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 2.5861 -5.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 1.0809 -5.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 1.0531 -7.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -1.0949 -5.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 -1.0385 -6.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6907 -2.4590 -6.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -0.9980 -7.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 -1.1111 -4.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 0.1475 -5.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0711 -2.6358 -6.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5300 -1.1474 -7.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2433 -1.5976 -5.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4272 -0.0523 -5.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9643 -0.8129 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2155 -0.8089 -3.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1112 -3.2409 -3.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9289 -2.6484 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -3.2777 -3.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2585 -3.9951 -4.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9332 -4.8136 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1401 -5.4156 -2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2655 -6.2633 -4.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 -6.9642 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 -6.3951 -3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -4.6851 -3.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 -4.5328 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -6.2613 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 -4.0315 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -7.0051 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 -5.9827 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 -6.1273 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -5.7920 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 -4.1825 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 -4.3039 0.4150 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 37 39 1 0 14 40 1 0 40 41 1 0 41 42 2 0 41 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 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 63 64 1 0 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 13 85 1 0 13 86 1 0 14 87 1 1 15 88 1 0 15 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 22 96 1 0 22 97 1 0 23 98 1 0 23 99 1 0 24100 1 0 24101 1 0 25102 1 0 25103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 38127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 39132 1 0 43133 1 0 43134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 46139 1 0 46140 1 0 47141 1 0 47142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END