HMDB0031903 RDKit 3D Castacrenin D 108117 0 0 0 0 0 0 0 0999 V2000 5.9517 -1.9341 -0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -1.2976 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 -2.0811 0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -1.5027 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -1.8072 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -2.3069 0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -3.5619 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -3.9368 2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -4.6010 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 -5.6147 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 -6.5913 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -7.5711 -1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -6.5899 -1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -7.5602 -2.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -5.6239 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 -5.6886 -1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -4.5973 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -3.8137 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 -4.5035 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -5.8753 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -3.8411 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 -4.5870 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -2.4593 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9264 -1.7804 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 -1.7735 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -2.4251 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -1.5953 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -1.3646 1.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -1.0330 -0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -0.3507 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -0.3081 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 0.5356 0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 0.7574 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 0.3789 2.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 1.4062 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 1.8958 3.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 2.6243 3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 3.0580 5.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 2.8821 2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 3.6352 3.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 2.4359 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 2.7815 0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 1.6759 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 1.2766 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 0.0692 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 0.1081 -2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 1.2414 -3.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 1.1956 -4.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 2.4451 -2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 3.5832 -3.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 2.4358 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 3.7233 -0.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 0.7741 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 0.1388 -2.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 -0.6434 -1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 -1.7614 -2.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 0.0992 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5186 -0.2813 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1356 0.5165 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 0.0297 1.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 1.8306 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3023 2.7238 1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 2.2736 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 3.6302 0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 1.4114 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 1.9033 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 2.9050 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 4.0583 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 4.3715 -2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 3.5642 -3.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 5.6468 -2.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 5.0148 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 4.8383 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 5.7533 1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 3.6716 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.4653 2.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 2.7599 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 1.6025 1.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 -1.6397 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -0.4804 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -2.2873 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -5.7009 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -7.5493 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -8.2775 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 -6.3666 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -6.5864 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7681 -4.1041 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8340 -2.1616 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -1.2110 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 -0.0680 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 1.6873 3.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 2.8293 5.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4412 3.9425 4.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 3.3180 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -0.8147 -2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 2.0590 -5.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 4.5007 -2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 4.5745 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 1.1012 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6557 0.5131 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 2.4252 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 4.2052 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 2.4065 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 6.4158 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 5.9181 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 5.5593 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 2.6361 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 1.2906 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 2 0 51 52 1 0 30 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 2 0 58 59 1 0 59 60 1 0 59 61 2 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 2 0 65 66 1 0 66 67 1 0 67 68 2 0 68 69 1 0 69 70 2 0 69 71 1 0 68 72 1 0 72 73 2 0 73 74 1 0 73 75 1 0 75 76 1 0 75 77 2 0 77 78 1 0 45 2 1 0 66 53 1 0 77 67 1 0 31 5 1 0 43 35 1 0 51 44 1 0 65 57 1 0 17 9 1 0 26 18 1 0 58 25 1 0 4 79 1 0 4 80 1 0 5 81 1 0 10 82 1 0 12 83 1 0 14 84 1 0 16 85 1 0 20 86 1 0 22 87 1 0 24 88 1 0 30 89 1 0 31 90 1 0 36 91 1 0 38 92 1 0 40 93 1 0 42 94 1 0 46 95 1 0 48 96 1 0 50 97 1 0 52 98 1 0 53 99 1 0 60100 1 0 62101 1 0 64102 1 0 66103 1 0 71104 1 0 72105 1 0 74106 1 0 76107 1 0 78108 1 0 M END