HMDB0038636 RDKit 3D Methoxybrassenin B 33 34 0 0 0 0 0 0 0 0999 V2000 -2.5147 3.1928 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 1.9851 1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 0.9259 0.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 0.9720 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -0.2563 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -0.6332 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -1.8015 -1.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 0.2628 -0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 0.2497 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -0.9087 1.4946 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 -2.1979 1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 1.5570 0.0225 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 2.6251 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -1.0240 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -2.3516 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -2.9147 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -2.1811 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 -0.8801 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2607 -0.2916 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 3.2723 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 3.2776 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 4.0755 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 1.8422 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.8624 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 -2.6119 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6063 -3.0710 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 2.8204 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7736 3.6399 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 2.1503 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 -2.9559 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 -3.9425 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 -2.6224 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 -0.3416 0.6414 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 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 5 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 3 1 0 19 14 1 0 1 20 1 0 1 21 1 0 1 22 1 0 4 23 1 0 11 24 1 0 11 25 1 0 11 26 1 0 13 27 1 0 13 28 1 0 13 29 1 0 15 30 1 0 16 31 1 0 17 32 1 0 18 33 1 0 M END