HMDB0061548 RDKit 3D PE(MonoMe(9,5)/MonoMe(11,3)) 129130 0 0 0 0 0 0 0 0999 V2000 16.2107 0.0645 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3931 -0.7706 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2169 -1.7043 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0973 -2.6352 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9171 -3.5596 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6530 -2.7627 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8375 -2.3972 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7825 -1.6774 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6544 -1.0772 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0142 -1.6401 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1448 -0.9707 1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 -1.8386 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9842 -1.2922 2.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 0.0500 2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6576 -0.0119 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -0.9741 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 -0.6200 2.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 0.7250 1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 0.9179 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 0.9816 -0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 1.0407 0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 1.2284 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 1.3530 -0.7502 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5981 2.6437 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 2.8120 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5996 4.1518 0.6054 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.4786 3.9291 2.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 4.2479 0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 5.6106 0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8995 6.5052 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 7.8069 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2967 8.7121 -1.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 0.2738 -0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 -0.3402 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 0.1504 -2.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 -1.4856 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8940 -1.9280 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 -0.8320 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0870 -1.2545 -2.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0546 -0.1072 -2.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6273 0.4161 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4126 -0.5594 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9605 0.0440 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8700 1.2125 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0669 0.8948 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9356 -0.1579 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0207 -1.4126 0.0475 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8697 -2.0895 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2087 -3.5533 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3791 -3.6370 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7825 -5.0752 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3848 -1.2110 1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7948 0.0105 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0548 1.2605 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1190 -2.2915 0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9710 0.8814 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2855 -0.5296 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2108 0.5474 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3398 -1.3234 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4629 -0.1118 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2895 -1.1043 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3223 -2.2997 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0020 -3.2655 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9615 -2.0685 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1117 -4.1243 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8662 -4.2735 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9169 -2.5856 -2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4009 -0.1004 -1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7812 -1.7389 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0179 -0.8464 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8652 0.0085 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7011 -0.8671 2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2847 -2.8384 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4087 -2.0318 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5536 -1.1362 3.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2007 -2.0686 2.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2955 0.7131 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8413 0.5210 3.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3513 1.0074 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3524 -0.3727 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 -2.0121 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 -0.9696 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 -0.6452 3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 -1.3852 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 1.4812 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 0.9340 2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 0.4884 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 2.2254 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 1.5607 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 3.4446 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 2.6184 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6152 3.3017 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 6.0453 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7339 6.5950 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 7.5956 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 8.2050 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 8.1698 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 9.2794 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -2.3399 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2108 -1.1671 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -2.2533 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 -2.7748 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3396 -0.5209 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 0.0408 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5220 -2.1582 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6826 -1.4618 -3.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8408 -0.3126 -3.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4529 0.7401 -2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3266 1.2463 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8747 0.8889 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7993 -1.4443 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2823 -0.9886 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0850 0.4216 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4263 -0.7376 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2279 1.5702 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3318 2.0732 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6775 1.8400 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8282 0.6313 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3296 -4.0901 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4764 -3.9258 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2376 -3.0666 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0740 -3.2302 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9711 -5.2741 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7270 -5.3380 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9756 -5.7604 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1147 -1.4702 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1535 1.3412 2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7894 2.1695 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5652 1.2507 3.2316 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 2 0 7 8 1 0 8 9 1 0 8 10 2 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 2 0 19 21 1 0 21 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 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 23 33 1 0 33 34 1 0 34 35 2 0 34 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 48 52 2 0 52 53 1 0 53 54 1 0 10 55 1 0 55 6 1 0 53 46 2 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 7 67 1 0 9 68 1 0 9 69 1 0 9 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 22 87 1 0 22 88 1 0 23 89 1 6 24 90 1 0 24 91 1 0 28 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 49119 1 0 49120 1 0 50121 1 0 50122 1 0 51123 1 0 51124 1 0 51125 1 0 52126 1 0 54127 1 0 54128 1 0 54129 1 0 M END