HMDB0285001 RDKit 3D PE(TXB2/DiMe(9,3)) 132133 0 0 0 0 0 0 0 0999 V2000 15.4946 1.4007 -1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1554 0.4410 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0499 0.9865 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7057 0.0256 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6196 0.5074 2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3105 0.7755 1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4088 1.2088 2.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7620 -0.3458 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7279 -1.1178 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2493 -2.2108 0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1994 -3.3893 1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8860 -4.4937 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8996 -5.4502 0.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8378 -4.2884 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 -3.1104 -1.5143 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6332 -2.4537 -2.5599 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9445 -2.0925 -0.3448 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4767 -0.7704 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2673 0.2423 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0832 0.7680 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 0.4224 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 -0.1482 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.5133 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 0.6687 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 1.3983 -1.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 1.0435 -0.6109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 2.1635 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 2.3085 -0.6788 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2767 2.5002 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 1.3015 1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 1.3031 3.0469 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.2437 2.6065 3.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 0.0817 3.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 0.8141 3.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 1.4552 4.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 0.9378 5.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9561 1.1887 4.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 1.2120 -0.9822 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 1.3912 -1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 2.5850 -2.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 0.2990 -2.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3298 0.8683 -2.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3751 -0.0805 -3.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1437 -0.7873 -2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8846 0.1820 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6798 -0.5576 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4187 0.3213 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4802 1.2056 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6600 0.5521 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8051 0.3217 0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6810 -0.2654 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0769 -0.6930 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3492 -0.2683 1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3390 -0.9357 2.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1487 -0.4713 -1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7685 -1.1048 -3.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8567 0.0622 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9479 0.0670 -2.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6323 2.0682 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6957 0.8238 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 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49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 51 55 2 0 55 56 1 0 55 57 1 0 57 58 1 0 17 10 1 0 57 49 2 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 6 7 71 1 0 8 72 1 0 9 73 1 0 10 74 1 6 12 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 6 16 80 1 0 17 81 1 1 18 82 1 0 18 83 1 0 19 84 1 0 20 85 1 0 21 86 1 0 21 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 27 92 1 0 27 93 1 0 28 94 1 6 29 95 1 0 29 96 1 0 33 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 46115 1 0 47116 1 0 47117 1 0 48118 1 0 48119 1 0 52120 1 0 52121 1 0 53122 1 0 53123 1 0 54124 1 0 54125 1 0 54126 1 0 56127 1 0 56128 1 0 56129 1 0 58130 1 0 58131 1 0 58132 1 0 M END