HMDB0014399 RDKit 3D Doxycycline 56 59 0 0 0 0 0 0 0 0999 V2000 2.2477 -2.6723 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 -1.1754 0.3168 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1147 -0.4251 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1119 -0.9656 1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 -0.3140 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4951 0.9435 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 1.5012 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 2.7653 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 0.8336 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 1.3902 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 2.5595 -1.3036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 0.6234 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 1.3120 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 2.6819 -1.6457 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 0.6541 -1.8300 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2393 0.4446 -3.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 1.5960 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9678 2.1272 -2.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 1.8617 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 3.2023 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 3.4873 1.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 4.1383 -0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 0.7790 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 0.9159 2.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -0.5470 0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3615 -1.3660 0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1554 -2.7182 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4523 -0.7600 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3796 -0.6507 -1.1120 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1583 -1.5127 -1.0184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1100 -2.4855 -2.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -0.8257 -0.9576 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1923 -2.7783 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -2.9627 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 -3.2684 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -1.0272 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -1.9496 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 -0.7759 2.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4321 1.4200 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 3.3066 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 3.0454 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 -0.4970 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4152 4.3539 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 2.9349 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 0.3459 2.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 -1.0971 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 -3.2070 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0107 -2.8778 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1035 -3.2744 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3864 -1.0881 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 -1.1027 1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4705 0.3274 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 -1.2394 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 -2.1260 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 -2.6515 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 -1.2100 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 6 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 19 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 25 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 2 1 0 9 3 1 0 32 12 1 0 29 15 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 1 4 37 1 0 5 38 1 0 6 39 1 0 8 40 1 0 14 41 1 0 16 42 1 0 21 43 1 0 21 44 1 0 24 45 1 0 25 46 1 1 27 47 1 0 27 48 1 0 27 49 1 0 28 50 1 0 28 51 1 0 28 52 1 0 29 53 1 6 30 54 1 1 31 55 1 0 32 56 1 6 M END