HMDB0061472 RDKit 3D PE(DiMe(11,3)/DiMe(11,5)) 141142 0 0 0 0 0 0 0 0999 V2000 -16.4492 3.6231 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7654 2.6687 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8866 1.4889 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4729 1.7421 -1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5262 1.8781 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8051 0.5704 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4940 0.5844 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0917 -0.6080 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7614 -1.2041 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0322 -1.4464 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8590 -2.3498 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8673 -2.1483 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7358 -3.0715 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8801 -2.9274 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 -1.6977 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 -0.4168 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5267 0.2996 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 0.9858 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 0.4302 0.6489 C 0 0 0 0 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1.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6627 1.9849 1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2258 0.5950 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2988 1.5316 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5272 2.8919 -1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7015 0.4541 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2935 0.4870 -2.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 1.4073 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 1.2906 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8711 2.7162 -0.4236 P 0 0 0 0 0 5 0 0 0 0 0 0 1.6105 3.3756 -0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 3.6375 0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 1.8382 -1.6863 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7139 1.7509 -2.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 0.2723 -3.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 0.0234 -4.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1562 -1.5070 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1485 -2.9926 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2550 -0.6960 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5701 -1.2689 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1313 4.5465 0.1859 H 0 0 0 0 0 0 0 0 0 0 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5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 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 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 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 39 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 22 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 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 45 37 2 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 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 22 91 1 6 23 92 1 0 23 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 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