HMDB0116327 RDKit 3D CDP-DG(i-21:0/i-21:0) 175176 0 0 0 0 0 0 0 0999 V2000 -0.9285 -7.5273 7.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -6.9488 6.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 -6.2207 5.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -5.9525 7.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 -6.4122 7.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -7.1799 7.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 -8.3993 6.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 -8.3165 5.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 -7.4148 4.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 -7.2576 2.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 -6.6688 2.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8038 -7.2385 2.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 -6.3972 1.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -5.1545 2.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 -4.0916 2.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -2.8862 3.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 -1.8069 3.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -0.6904 4.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 0.4429 4.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 1.1987 3.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 0.5764 2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 0.0377 2.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 0.5643 0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 0.0426 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 0.2509 -1.4076 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3273 -0.8856 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 -0.8144 -2.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -2.0750 -2.1508 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.4323 -2.9042 -0.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -3.1375 -3.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 -1.4870 -2.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 -2.0065 -3.3921 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.8081 -3.3739 -3.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 -2.1847 -2.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 -0.8600 -4.6305 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0049 0.4297 -4.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 1.3636 -5.3536 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8278 2.6987 -4.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7034 3.3750 -6.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9692 4.6241 -6.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 5.1266 -4.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 6.2966 -4.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 6.9410 -5.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 8.1430 -5.8414 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 6.4129 -7.1231 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 5.2542 -7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 4.7559 -8.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 2.4509 -7.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 2.2208 -8.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 1.1341 -6.3341 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7463 1.0352 -5.6688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 0.0244 -2.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 1.0559 -3.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 2.0407 -3.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 1.1095 -4.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 2.4504 -5.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 3.6012 -4.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 3.5753 -4.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 4.7431 -3.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 6.0937 -4.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 7.1642 -3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 7.0713 -2.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 7.2528 -1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 7.0861 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 7.3037 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 6.3768 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 6.6837 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 6.4989 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 5.0737 1.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 4.1494 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 2.7585 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1063 1.7822 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 0.4189 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 1.6790 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 -6.6835 8.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1673 -8.2044 8.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -8.1386 7.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 -7.8302 6.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 -6.1148 6.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -6.8586 5.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -5.2415 5.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 -5.0814 7.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -5.4842 6.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 -6.9141 8.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -5.4275 8.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7658 -6.4104 6.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 -7.4644 8.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -9.0973 6.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 -9.0097 6.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 -9.3774 4.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 -8.2678 4.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -6.4241 4.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5635 -7.8744 4.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 -8.2843 2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 -6.6785 2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 -6.8497 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 -5.5620 2.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -7.4527 3.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 -8.2505 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -7.0383 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -6.1055 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -4.6651 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -5.3385 3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -4.3996 3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 -3.7134 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -3.2397 4.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 -2.5098 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 -2.2950 4.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -1.5471 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -1.0556 5.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -0.3452 3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 0.1207 5.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4829 1.1675 5.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 1.7516 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 2.0832 3.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 0.5662 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -1.0540 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 1.1780 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -1.8301 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 -0.8775 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 -4.0858 -3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8746 -2.7036 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 0.4160 -3.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 0.7153 -3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 1.3092 -5.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 3.6395 -6.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 4.6068 -3.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 6.7259 -3.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 8.2518 -5.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 9.0409 -5.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 2.7451 -7.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 1.5365 -8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 0.2849 -7.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 1.7091 -4.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.8126 -5.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 0.3610 -5.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 2.5706 -5.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 2.3920 -6.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 4.5054 -5.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 3.8503 -3.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 3.6782 -5.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 2.6499 -4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 4.7256 -3.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1939 4.6646 -2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 6.1967 -4.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 6.2982 -5.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 8.1426 -4.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 7.0270 -3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 6.1596 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8023 7.9103 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 6.4686 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 8.2579 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 6.0729 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 7.8069 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 8.3681 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 7.1698 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 6.5665 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3929 5.3220 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 6.1039 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 7.7603 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 7.1559 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 6.8070 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 5.0667 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 4.7731 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 4.4308 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 4.1891 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 2.7427 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 2.3854 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 2.0810 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 0.4921 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -0.2763 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 -0.0359 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 1.0876 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 2.6377 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 1.0495 -1.1869 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 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 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 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 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 46 47 2 0 39 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 25 52 1 0 52 53 1 0 53 54 2 0 53 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 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 50 37 1 0 46 40 1 0 1 75 1 0 1 76 1 0 1 77 1 0 2 78 1 0 3 79 1 0 3 80 1 0 3 81 1 0 4 82 1 0 4 83 1 0 5 84 1 0 5 85 1 0 6 86 1 0 6 87 1 0 7 88 1 0 7 89 1 0 8 90 1 0 8 91 1 0 9 92 1 0 9 93 1 0 10 94 1 0 10 95 1 0 11 96 1 0 11 97 1 0 12 98 1 0 12 99 1 0 13100 1 0 13101 1 0 14102 1 0 14103 1 0 15104 1 0 15105 1 0 16106 1 0 16107 1 0 17108 1 0 17109 1 0 18110 1 0 18111 1 0 19112 1 0 19113 1 0 20114 1 0 20115 1 0 24116 1 0 24117 1 0 25118 1 6 26119 1 0 26120 1 0 30121 1 0 34122 1 0 36123 1 0 36124 1 0 37125 1 6 39126 1 6 41127 1 0 42128 1 0 44129 1 0 44130 1 0 48131 1 0 49132 1 0 50133 1 6 51134 1 0 55135 1 0 55136 1 0 56137 1 0 56138 1 0 57139 1 0 57140 1 0 58141 1 0 58142 1 0 59143 1 0 59144 1 0 60145 1 0 60146 1 0 61147 1 0 61148 1 0 62149 1 0 62150 1 0 63151 1 0 63152 1 0 64153 1 0 64154 1 0 65155 1 0 65156 1 0 66157 1 0 66158 1 0 67159 1 0 67160 1 0 68161 1 0 68162 1 0 69163 1 0 69164 1 0 70165 1 0 70166 1 0 71167 1 0 71168 1 0 72169 1 0 73170 1 0 73171 1 0 73172 1 0 74173 1 0 74174 1 0 74175 1 0 M END