HMDB0029399 RDKit 3D Ochratoxin A 46 48 0 0 0 0 0 0 0 0999 V2000 7.6262 -0.4069 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 -0.6226 0.5509 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6021 -0.1974 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 -0.1062 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -0.2812 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -0.6185 -3.4308 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -0.1837 -2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 0.0844 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 0.1707 -0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -0.0074 -2.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 0.4260 0.0134 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 0.4918 -0.2219 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1946 -0.5660 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 -0.5634 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 -1.2859 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6119 -1.3086 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4572 -0.6143 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9004 0.0995 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5238 0.1223 1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 1.8643 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 2.7282 0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 2.1861 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 0.2507 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.5104 1.4446 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 0.1581 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1602 0.3144 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 0.5562 2.7085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 0.1804 1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0763 -0.7059 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 0.7084 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1354 -0.8320 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -1.6921 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 -0.9183 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 0.8275 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 -0.3206 -2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 0.5854 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 0.3119 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 -1.5802 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -0.3640 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 -1.8525 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0724 -1.8653 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5404 -0.6363 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5344 0.6632 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 0.6934 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6834 2.9234 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 0.6729 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 12 20 1 0 20 21 2 0 20 22 1 0 8 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 28 2 1 0 25 4 1 0 19 14 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 1 3 33 1 0 3 34 1 0 7 35 1 0 11 36 1 0 12 37 1 6 13 38 1 0 13 39 1 0 15 40 1 0 16 41 1 0 17 42 1 0 18 43 1 0 19 44 1 0 22 45 1 0 24 46 1 0 M END