HMDB0093238 RDKit 3D DG(13:0/0:0/a-17:0) 102101 0 0 0 0 0 0 0 0999 V2000 12.1388 3.7989 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7189 3.3270 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5389 1.8906 -1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4865 0.9892 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3522 -0.4384 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9418 -0.9151 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5494 -0.8343 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1216 -1.3566 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6814 -1.3133 1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 0.0408 2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7207 1.0508 1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 0.7578 2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 -0.4669 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 -0.6878 0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 -1.4688 2.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 -2.6495 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 -2.3549 0.8212 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0814 -3.5654 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3877 -1.8339 1.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 -1.6325 0.8358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2019 -0.7672 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 -0.0799 -0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -0.7180 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -1.7699 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3631 -1.8505 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 -0.6251 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 -0.2669 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 -1.3114 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4646 -1.8223 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6623 -0.9856 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7466 0.1734 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1376 0.8273 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2592 -0.1066 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6128 0.5448 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8605 1.7291 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7744 1.5114 -2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2831 2.2083 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6724 3.4124 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1248 4.8780 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7286 3.7068 -0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5745 3.1706 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9857 4.0054 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5125 3.3234 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4866 1.6008 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8395 1.8471 -2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5385 1.3623 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3480 1.0666 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6483 -0.5839 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0346 -1.0415 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8951 -1.9987 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2071 -0.4073 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2239 -1.4651 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6300 0.1999 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4480 -0.7502 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 -2.4078 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 -1.8978 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4584 -1.9322 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6959 0.4740 2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5040 -0.1099 3.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 2.0805 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8442 1.1485 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 1.6519 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 0.6690 3.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -3.2621 2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4645 -3.2637 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 -1.6672 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 -4.0600 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6067 -0.9190 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -2.6294 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -0.8280 -2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 0.3030 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 -1.6458 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 -2.7725 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 -2.0123 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -2.7549 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 0.2439 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 -0.8440 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 -0.0255 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 0.6875 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 -2.2218 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2341 -0.9010 2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7448 -2.7544 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2706 -2.2939 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0222 -0.6961 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5037 -1.7060 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6765 -0.0881 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0599 1.0068 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1273 1.6472 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2188 1.2752 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2698 -0.9020 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1110 -0.6484 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3759 -0.2454 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7049 0.8616 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2034 2.5830 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7583 1.7961 -2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4810 2.2200 -2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0654 0.4992 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3681 2.4030 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9922 1.3834 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7731 3.9165 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2374 4.1686 -0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3691 3.1149 -2.3067 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 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 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 35 37 1 0 37 38 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 2 43 1 0 3 44 1 0 3 45 1 0 4 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 16 64 1 0 16 65 1 0 17 66 1 6 18 67 1 0 19 68 1 0 19 69 1 0 23 70 1 0 23 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 26 76 1 0 26 77 1 0 27 78 1 0 27 79 1 0 28 80 1 0 28 81 1 0 29 82 1 0 29 83 1 0 30 84 1 0 30 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 38102 1 0 M END