HMDB0249552 RDKit 3D C.I. 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-7.5284 -1.2893 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0577 -2.5736 0.7998 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8472 -3.7189 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1784 -3.6693 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9319 -4.8160 1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3387 -6.0429 1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9984 -6.1484 1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2799 -4.9935 0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8165 -0.9366 0.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1729 0.3450 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5429 0.6834 -0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4956 -0.1960 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9744 -1.4530 -1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0366 -1.2341 -2.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0571 1.9550 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0537 2.8556 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7636 4.0225 1.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2003 1.2259 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 2.7125 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 2.6424 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 3.9443 -1.3118 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.4344 4.6786 -2.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 3.3543 -2.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 5.0283 -0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -1.2439 2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 -0.0481 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7189 3.0375 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6044 -0.0820 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4621 1.1928 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5168 3.3253 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1516 5.2933 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7254 5.1698 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6641 3.1069 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 -3.4000 2.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -2.0985 2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7158 -3.6580 1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8582 -4.3747 3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8990 -5.8978 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 -3.7466 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5605 -4.1689 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6363 -2.0770 -1.8197 H 0 0 0 0 0 0 0 0 0 0 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0 4 65 1 0 6 66 1 0 8 67 1 0 12 68 1 0 14 69 1 0 15 70 1 0 16 71 1 0 17 72 1 0 18 73 1 0 22 74 1 0 22 75 1 0 23 76 1 0 23 77 1 0 24 78 1 0 25 79 1 0 25 80 1 0 26 81 1 0 26 82 1 0 27 83 1 0 29 84 1 0 30 85 1 0 32 86 1 0 33 87 1 0 35 88 1 0 36 89 1 0 38 90 1 0 42 91 1 0 44 92 1 0 45 93 1 0 46 94 1 0 47 95 1 0 48 96 1 0 52 97 1 0 52 98 1 0 53 99 1 0 53100 1 0 54101 1 0 55102 1 0 55103 1 0 56104 1 0 56105 1 0 57106 1 0 59107 1 0 64108 1 0 M END