HMDB0109560 RDKit 3D TG(i-19:0/8:0/16:0) 140139 0 0 0 0 0 0 0 0999 V2000 6.2520 -7.8226 -3.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4247 -6.7101 -2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 -5.6390 -2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 -6.1541 -2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -4.9952 -2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 -5.4263 -1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 -4.2716 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 -4.6869 -1.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 -3.6454 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -3.1373 -3.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -2.1153 -3.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 -1.5754 -4.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 -0.6063 -4.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 -0.0107 -5.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2873 0.9386 -5.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6653 2.0714 -4.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4443 2.3341 -4.4941 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3989 2.8225 -3.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9992 3.9006 -2.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 3.5690 -1.8740 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9057 2.2528 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 2.2016 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7321 0.9873 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 0.0187 0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 0.7401 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 -0.6340 2.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 -0.7609 2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 -2.1105 3.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -2.1211 3.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 -0.9847 4.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 -0.9740 4.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 -0.8082 2.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -0.7343 2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 -0.5737 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.4759 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 0.6859 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 0.5353 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 1.6152 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 1.6591 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 2.8004 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6799 2.8061 3.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 4.1206 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3515 4.5436 -0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 5.1620 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 4.8305 -2.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 6.2047 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 5.4690 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 4.6935 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 3.9517 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5922 4.8344 2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3312 4.0870 3.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 3.1004 4.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1709 -7.9197 -3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 -7.6837 -3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1839 -8.7982 -2.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3949 -6.2015 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 -7.1071 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 -5.1931 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 -4.8817 -1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -6.6180 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -6.9350 -2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1487 -4.5481 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 -4.2530 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 -5.8404 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 -6.2714 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 -3.4142 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -4.0051 -3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -5.0943 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 -5.5801 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7425 -4.0943 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5941 -2.7816 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 -2.7821 -3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 -4.0105 -3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -2.6455 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -1.2840 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 -2.4418 -5.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 -1.1796 -5.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3979 -1.1548 -3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 0.1612 -3.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 0.5100 -6.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 -0.8062 -6.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8905 1.2936 -5.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8955 0.3791 -4.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8592 4.7950 -3.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8996 4.1290 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9747 3.4547 -2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2952 1.4484 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8746 1.9249 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2105 1.4794 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5367 0.7548 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6249 -0.8763 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3231 -1.3709 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9739 -0.5159 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -0.0310 3.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 -2.2816 4.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 -2.8750 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 -3.0634 3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 -2.2378 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 0.0109 3.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 -1.0599 5.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 -1.9919 4.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -0.2394 4.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -1.7037 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 0.0696 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7988 -1.7096 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 0.1161 2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -1.5086 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 0.3232 0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3459 -1.4537 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 -0.3843 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.6138 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 0.6851 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 -0.4820 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 0.5947 -1.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9074 1.3765 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 2.6213 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 1.8265 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8732 0.7346 2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2199 2.5532 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0353 3.4612 4.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7380 3.1433 3.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5968 1.7656 3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 4.2482 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 4.9348 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 4.2728 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 6.8569 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 6.7877 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 6.2297 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 4.8026 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 5.3694 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 3.9594 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 3.2435 1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 3.3746 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 5.6078 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2173 5.4150 3.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1967 3.5239 3.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7717 4.8116 4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 3.6256 5.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 2.2570 4.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 2.7436 3.8296 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 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 40 41 1 0 40 42 1 0 20 43 1 0 43 44 1 0 44 45 2 0 44 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 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 19 84 1 0 19 85 1 0 20 86 1 6 21 87 1 0 21 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 41120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 42125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 50135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END