HMDB0295262 RDKit 3D DG(LTE4/0:0/15:0) 122121 0 0 0 0 0 0 0 0999 V2000 -13.0679 2.8450 1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7558 2.5928 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1297 1.8428 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8336 2.4365 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0920 2.1998 -2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8126 2.8208 -1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6654 2.1179 -2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5757 0.8494 -2.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2571 -0.2844 -3.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7387 -1.5887 -2.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7066 -1.4070 -2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8405 -2.4270 -1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0546 -1.7003 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3136 -1.4093 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4647 -0.4927 1.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1102 0.1891 0.1629 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 -1.0599 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.9666 1.4875 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4314 0.3646 1.6178 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 -1.8978 1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -2.7490 2.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -1.7953 0.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 -2.6744 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -2.3849 -1.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7750 -2.8328 -1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 -0.8398 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -0.2750 -0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 1.0881 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 1.7807 -0.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6864 1.7689 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8468 1.0536 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6742 0.3703 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8366 -0.3387 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5998 -1.1060 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8373 -1.7086 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7728 -2.3978 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1919 -1.5151 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8476 -0.2740 -0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9537 -0.5808 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6919 0.7043 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3632 1.3574 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1547 2.5478 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2708 3.6060 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 0.4436 1.6456 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2660 1.2147 0.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1949 -0.0502 2.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8199 -1.3741 2.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9589 -1.5197 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1256 -3.0118 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4444 -3.8356 2.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1176 -3.4584 0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2949 2.1244 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9650 2.9621 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5318 3.8393 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2598 3.5486 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7002 1.9716 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8879 1.8398 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0218 0.7699 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7641 3.5808 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1039 2.0280 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6274 2.9199 -2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1735 1.2240 -2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7148 3.7431 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7682 2.5956 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8817 0.3104 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4556 0.6289 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1588 -0.2974 -3.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1094 -2.4363 -3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3989 -0.4488 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0884 -3.3205 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1076 -2.9138 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -0.0112 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0663 -1.2322 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -2.1028 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -1.0236 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 -1.0573 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 0.9655 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 0.4026 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 -3.7057 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -2.2691 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 -2.6953 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 -2.3944 -2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -0.4620 -2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6361 -0.5026 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9654 2.7256 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 2.2135 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 2.0532 1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 0.6589 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 -0.1456 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1849 1.3503 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5909 0.5022 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6949 -0.8838 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9671 -1.9514 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8813 -0.5796 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3529 -2.5269 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3231 -1.0253 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7278 -2.5433 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4369 -3.3115 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9494 -2.0628 -2.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3255 -1.2556 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0434 0.4902 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0086 0.2026 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6335 -1.0528 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7450 -1.2670 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3470 0.4592 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 1.3950 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5787 1.6737 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9888 0.5645 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9728 2.2785 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5999 2.9760 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3979 3.7635 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8592 4.4892 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8714 3.2014 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 1.3261 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1855 1.3582 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 -0.1615 3.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9522 0.7276 3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0330 -2.1623 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1955 -1.7101 3.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9405 -1.3458 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0868 -0.9679 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8682 -4.2766 -0.1214 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 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 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 15 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 10 68 1 0 11 69 1 0 12 70 1 0 13 71 1 0 14 72 1 0 15 73 1 1 17 74 1 0 17 75 1 0 18 76 1 1 19 77 1 0 19 78 1 0 23 79 1 0 23 80 1 0 24 81 1 6 25 82 1 0 26 83 1 0 26 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 43113 1 0 44114 1 1 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 48121 1 0 51122 1 0 M END