HMDB0110770 RDKit 3D TG(i-19:0/i-20:0/i-14:0) 170169 0 0 0 0 0 0 0 0999 V2000 -5.0872 -2.6273 -7.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 -2.7033 -6.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4987 -2.8413 -5.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 -1.4485 -5.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2949 -1.3315 -4.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 -0.0021 -4.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 0.2598 -2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 1.6319 -2.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 1.9914 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 3.3414 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 3.4521 -1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 4.8490 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 5.0192 -2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 4.1376 -2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 4.1409 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 5.4540 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 5.2940 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 4.4400 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9027 4.3425 2.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 3.6525 3.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 3.8588 4.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 2.7713 2.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 2.0907 3.6108 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7376 2.4565 3.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 1.7478 3.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 2.0223 3.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8013 2.8793 2.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 1.2735 3.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 -0.1938 4.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -0.9356 2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -0.5336 1.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 -1.5120 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 -1.2187 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 -2.2617 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 -2.1066 -2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 -0.8232 -3.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 -0.7754 -3.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 0.4557 -4.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 0.5988 -5.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 1.7240 -6.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 2.0523 -7.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 2.4697 -7.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6305 2.7898 -8.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8567 1.6054 -9.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 4.0257 -9.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 0.6055 3.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -0.0819 4.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 0.0816 5.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 0.8596 6.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -0.5679 6.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 -1.6545 7.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -2.7913 6.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -3.4846 6.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9808 -4.6559 5.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -5.4161 5.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 -4.6910 4.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -5.7003 4.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 -5.1867 3.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 -4.0415 4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 -3.6880 3.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 -2.5323 4.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -3.4200 2.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 -1.9405 -8.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0819 -2.2416 -8.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 -3.6383 -8.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -3.6176 -6.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8318 -3.8784 -6.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1967 -2.1698 -6.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5082 -2.7642 -4.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 -1.4015 -6.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8915 -0.5334 -6.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6028 -2.1565 -4.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 -1.4624 -3.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 0.7999 -4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 0.0733 -4.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -0.5032 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 0.3047 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 2.3964 -3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 1.5202 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 1.2533 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 1.8813 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 4.1355 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 3.6486 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 3.1767 -2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 2.6934 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 4.9858 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 5.5767 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 6.1030 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 4.7746 -3.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 3.0802 -2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 4.3307 -3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 3.4395 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 3.6609 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 6.2153 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 5.8564 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4101 6.2996 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 4.8553 1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 3.4140 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1539 4.9235 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0599 5.3713 2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 3.7959 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 2.4445 4.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 2.2388 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 3.5607 3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 1.5317 3.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 1.6756 5.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -0.7171 4.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 -0.3369 4.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 -0.9780 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -2.0221 3.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -0.7037 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 0.4784 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 -2.5300 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -1.3681 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 -0.2093 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -1.3704 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 -3.2490 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 -2.2604 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -2.9371 -3.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -2.1752 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 0.0168 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -0.8877 -3.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -1.7105 -4.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -0.8580 -3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 1.3060 -4.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 0.2169 -5.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -0.3505 -6.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 0.5343 -5.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 1.6336 -7.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 2.6573 -6.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 1.2819 -8.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 2.9517 -8.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 3.4940 -6.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 1.8857 -6.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 3.0258 -7.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 1.8264 -10.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9335 1.3335 -9.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 0.6798 -8.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 4.3011 -9.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 3.9167 -9.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 4.8496 -8.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3295 0.2941 3.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 0.2116 2.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -0.9088 6.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 0.2128 7.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 -2.0234 8.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -1.1758 8.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 -2.3934 5.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -3.4522 7.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -3.8342 7.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 -2.7543 5.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -5.3438 5.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 -4.3306 4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 -6.2774 4.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 -5.8999 5.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 -4.3345 3.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.8548 4.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 -6.5927 3.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -6.1018 5.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 -6.0384 3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 -4.8625 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 -4.2906 5.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7813 -3.1709 4.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 -4.5940 3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0833 -2.1613 3.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0258 -2.7588 4.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 -1.6872 4.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -2.6032 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -3.0905 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 -4.3057 1.3837 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 23 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 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 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 23102 1 1 24103 1 0 24104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 44136 1 0 44137 1 0 44138 1 0 45139 1 0 45140 1 0 45141 1 0 46142 1 0 46143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END