HMDB0070106 RDKit 3D TG(i-24:0/14:0/8:0) 149148 0 0 0 0 0 0 0 0999 V2000 -14.4830 3.7435 -1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5152 4.4557 -2.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3282 5.0579 -1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3526 4.1771 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8622 3.3478 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7826 2.4786 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6896 3.3436 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5846 2.5016 1.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4914 3.3685 2.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9065 4.2102 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3656 3.2975 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7639 4.1214 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2316 3.1787 -2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1878 2.3068 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 2.5707 -1.3611 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6471 1.1225 -0.8405 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 0.2470 -0.1942 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6514 -1.1090 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9355 -1.7237 -0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0014 -3.0215 -1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 -3.5579 -1.7166 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2834 -3.7435 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0101 -5.1278 -1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2798 -5.9067 -1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9043 -6.0230 -0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1975 -6.8466 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8850 -8.2467 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9088 -8.9534 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 0.2377 1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1171 -0.6021 1.9838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 -0.4709 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 0.4750 1.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -1.3760 2.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3231 -1.9119 2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -0.9119 1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -1.4791 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -2.2026 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 -1.2499 2.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4977 -0.0336 2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8973 -0.0364 2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 -0.9507 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4906 -0.9230 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7516 -1.0944 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1999 -0.1201 1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3494 1.2990 1.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 1.9353 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3514 1.7798 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6877 0.4983 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0082 -0.0858 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0800 0.8873 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4689 0.4909 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3912 1.6125 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8248 1.3729 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4095 0.1036 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6368 2.5378 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5083 2.6433 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5195 4.0715 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4674 4.0543 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1996 3.7121 -3.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0332 5.2609 -3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6624 5.8193 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8261 5.7043 -2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5813 4.8892 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7316 3.5691 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6403 2.6039 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2798 3.9836 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3614 1.8287 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2169 1.8259 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2537 3.9036 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0705 4.0245 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2352 1.6886 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0576 1.9942 2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8306 3.9575 3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6647 2.6692 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 4.8217 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6216 4.9638 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2103 2.6816 -0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6575 2.6002 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9637 4.7840 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5920 4.6911 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0502 2.5837 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7473 3.8254 -2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 0.7298 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 -1.6900 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 -0.9831 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0093 -3.2138 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6589 -3.7862 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5084 -5.0393 -2.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 -5.6722 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0554 -6.9047 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9516 -5.4115 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2232 -5.0307 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2461 -6.5347 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6298 -6.8716 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8392 -6.3621 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5924 -8.2435 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8490 -8.8100 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1969 -10.0236 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8930 -8.9695 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8604 -8.4640 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 1.2766 1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0499 -0.0166 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -2.2495 3.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5618 -0.8111 3.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -2.5892 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -2.6095 2.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 -0.3004 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 -0.1174 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -0.6282 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -2.1956 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -2.8297 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 -2.9504 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 -0.9605 3.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4252 -1.8452 3.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 0.5814 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 0.6661 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 -0.1862 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0692 1.0217 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0874 -2.0136 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3742 -0.9528 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4459 -1.7729 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5748 -0.0285 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5539 -1.4419 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5935 -2.1015 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3025 -0.4572 2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7336 -0.3422 2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6387 1.7546 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3112 1.8168 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1434 3.0833 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3307 1.8331 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3651 2.1144 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0510 2.5907 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8902 -0.2209 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9559 0.8016 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1778 -0.9918 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9887 -0.4171 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9106 1.9117 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1125 1.0379 -2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4977 0.5357 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7821 -0.4849 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0046 2.5601 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3307 1.6506 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8698 1.4779 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1427 -0.0838 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1250 -0.7121 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5229 0.1943 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3274 2.9653 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9763 3.3619 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2129 2.1499 -2.2114 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 2 0 20 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 17 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 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 53 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 17 83 1 1 18 84 1 0 18 85 1 0 22 86 1 0 22 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 28100 1 0 29101 1 0 29102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 M END