HMDB0033463 RDKit 3D Subaphylline 39 39 0 0 0 0 0 0 0 0999 V2000 -6.4405 0.4782 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 0.4633 -0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4839 0.0507 -0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 -0.3611 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 -0.8037 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 -1.3372 1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 -1.2152 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -0.4961 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 0.1680 0.1993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 -0.5338 1.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 0.1488 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -0.2901 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3287 0.4648 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 0.2904 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6247 1.0761 -0.5838 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 -0.7817 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -0.3569 -2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9259 0.0643 -2.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 0.4855 -3.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8283 1.1210 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4128 0.9689 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4716 -0.5164 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 -0.3768 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 -1.9421 2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -1.7448 2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 -1.0872 2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 1.2621 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 0.0401 1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 -0.1384 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -1.3684 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 1.5486 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 0.0832 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 0.6139 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8964 -0.7748 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5381 0.5309 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 1.1804 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 -1.1733 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 -0.3559 -3.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 0.4883 -4.0653 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 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 5 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 3 1 0 1 20 1 0 1 21 1 0 1 22 1 0 4 23 1 0 6 24 1 0 7 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 13 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 15 36 1 0 16 37 1 0 17 38 1 0 19 39 1 0 M END