HMDB0030323 RDKit 3D Paxilline 65 70 0 0 0 0 0 0 0 0999 V2000 6.7379 1.1432 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 0.4130 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5363 1.0652 2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 -0.8818 1.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 0.2797 0.1498 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4472 -0.4250 0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4596 -0.8328 0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4304 -1.7237 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -1.1192 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 -0.1475 -0.0511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6752 1.1598 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 0.0823 -1.2296 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5426 -1.1524 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 1.1034 -2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 0.6683 -2.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2201 0.5040 -1.5819 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6236 0.0001 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0079 -0.2262 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8799 -0.5586 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 -0.7550 1.6285 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -0.5646 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4133 -0.6226 2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7509 -0.3710 2.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2585 -0.0420 1.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3932 0.0235 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0324 -0.2330 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 -0.5682 -0.6154 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7411 -1.9102 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 0.3212 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 1.4868 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 1.5779 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2894 2.7057 -0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 2.2237 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6332 0.9723 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7387 0.7477 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 0.3176 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5545 1.1973 2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 2.0223 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8322 -1.1605 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -0.2703 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 -1.3923 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 -2.6335 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -2.1614 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1947 -0.7096 1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 -1.9596 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 2.0293 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 1.2771 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 1.0199 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -1.1887 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 1.0674 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 2.1348 -1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 1.4940 -3.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -0.1840 -3.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3247 1.4825 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2665 0.7413 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6117 -0.9834 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 -1.0184 2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 -0.8765 3.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4488 -0.4160 3.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2987 0.1559 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7949 0.2806 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 -2.6001 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7191 -2.4543 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 -1.8845 -2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 2.3291 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 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 1 10 12 1 0 12 13 1 6 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 19 27 1 0 27 28 1 6 12 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 31 5 1 0 29 7 1 0 27 10 1 0 27 16 1 0 26 18 1 0 26 21 1 0 1 33 1 0 1 34 1 0 1 35 1 0 3 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 5 40 1 6 7 41 1 6 8 42 1 0 8 43 1 0 9 44 1 0 9 45 1 0 11 46 1 0 11 47 1 0 11 48 1 0 13 49 1 0 14 50 1 0 14 51 1 0 15 52 1 0 15 53 1 0 16 54 1 1 17 55 1 0 17 56 1 0 20 57 1 0 22 58 1 0 23 59 1 0 24 60 1 0 25 61 1 0 28 62 1 0 28 63 1 0 28 64 1 0 30 65 1 0 M END