HMDB0254399 RDKit 3D 1-Methyl-5-(4-benzoyl)pyrrole-2-acetic acid 2-(theophylline-7-yl)ethyl ester 59 62 0 0 0 0 0 0 0 0999 V2000 -10.3604 0.1302 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9364 0.0477 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8619 0.1058 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5651 0.0100 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2802 -0.1449 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 -0.2829 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 -0.7440 2.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7322 0.0711 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 1.0467 -0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 0.9849 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 -0.0228 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 -0.4632 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 0.1360 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 1.1591 1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 -0.5006 0.9124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -0.0212 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 1.2960 1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 0.9792 0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 1.0420 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 0.6612 -1.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 0.3483 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 0.5473 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 0.2846 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9575 0.4606 2.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5450 -0.1570 0.8699 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4966 -0.4697 1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -0.3371 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0717 -0.7540 -0.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 -0.0928 -1.4441 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5376 -0.3164 -2.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 -0.5718 0.3945 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3225 -1.6646 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3993 -0.1996 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6890 -0.1057 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9930 -0.6392 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8068 1.1118 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3663 0.0054 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0428 0.2258 -2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7130 0.0553 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 1.7840 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 1.6611 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 -1.5645 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 -0.1175 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -0.7479 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 0.2454 2.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 1.6738 2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 1.9877 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7638 1.3640 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 0.3506 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5101 -0.6440 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1824 -1.4422 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0889 0.5492 -3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6909 -0.6480 -3.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2307 -1.2067 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 -2.3280 1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -2.3318 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 -1.3401 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2091 -0.3156 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5544 -0.1507 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 11 31 1 0 31 32 1 0 5 33 1 0 33 34 2 0 34 2 1 0 31 8 1 0 22 18 1 0 29 21 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 4 39 1 0 9 40 1 0 10 41 1 0 12 42 1 0 12 43 1 0 16 44 1 0 16 45 1 0 17 46 1 0 17 47 1 0 19 48 1 0 26 49 1 0 26 50 1 0 26 51 1 0 30 52 1 0 30 53 1 0 30 54 1 0 32 55 1 0 32 56 1 0 32 57 1 0 33 58 1 0 34 59 1 0 M END