HMDB0285160 RDKit 3D PE(DiMe(9,5)/PGD1) 137138 0 0 0 0 0 0 0 0999 V2000 -3.3717 -5.0566 9.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -4.3778 10.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -2.9174 10.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 -2.6157 8.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 -3.2738 7.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8285 -2.8868 6.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 -3.6503 5.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -3.0551 4.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 -3.6839 3.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 -4.1982 2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 -4.8597 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -5.4109 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 -6.0525 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 -6.6820 -1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -5.8046 -2.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 -4.6649 -3.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -3.9224 -3.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 -4.4815 -4.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 -2.6478 -3.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -2.0585 -4.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 -0.6896 -3.5492 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7637 -0.6421 -2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 0.6397 -1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 0.7038 -0.1163 P 0 0 0 0 0 5 0 0 0 0 0 0 5.3100 -0.5815 0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2991 1.0619 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 1.9618 0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 3.1304 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 4.2566 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5213 5.4916 1.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4234 0.2825 -3.7838 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 1.4123 -4.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 1.6584 -5.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 2.3241 -4.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 3.4878 -5.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 4.4818 -5.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 5.3633 -4.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 4.6563 -3.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 5.5887 -2.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 4.8668 -1.4994 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3965 5.8038 -0.4049 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2272 6.7611 -0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 4.7431 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 3.6670 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9498 2.6115 -0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 4.2683 -1.8383 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2300 3.5152 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 2.2178 -3.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 1.5896 -4.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8365 0.3559 -4.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 1.6431 -5.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 0.9237 -4.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 -0.5275 -4.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 -1.1577 -3.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -0.5290 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -1.8012 4.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -0.7356 3.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -1.7017 5.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -0.5085 6.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -4.5916 9.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 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0 29 30 1 0 21 31 1 0 31 32 1 0 32 33 2 0 32 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 41 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 8 56 2 0 56 57 1 0 56 58 1 0 58 59 1 0 58 6 2 0 46 40 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 20 87 1 0 20 88 1 0 21 89 1 6 22 90 1 0 22 91 1 0 26 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 1 41112 1 1 42113 1 0 43114 1 0 43115 1 0 46116 1 6 47117 1 0 48118 1 0 49119 1 6 50120 1 0 51121 1 0 51122 1 0 52123 1 0 52124 1 0 53125 1 0 53126 1 0 54127 1 0 54128 1 0 55129 1 0 55130 1 0 55131 1 0 57132 1 0 57133 1 0 57134 1 0 59135 1 0 59136 1 0 59137 1 0 M END