HMDB0030820 RDKit 3D Aesculin 40 42 0 0 0 0 0 0 0 0999 V2000 7.1375 -1.1550 -0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9414 -0.8241 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6666 -0.0298 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3635 0.3106 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 -0.1659 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 0.1610 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -0.2723 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2809 0.0030 -0.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 0.7723 0.7111 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7861 0.0408 1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -0.4319 0.8169 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7915 -1.9164 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 -2.5965 1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2244 0.3671 -0.4239 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5472 0.1024 -0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 1.8337 -0.0016 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6239 2.6923 -0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 2.0224 0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2184 3.1647 0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4156 -1.0664 -1.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -1.5439 -2.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.3955 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 -0.9575 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 -1.2641 -1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4495 0.3275 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0589 0.9236 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8408 0.7708 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 1.1446 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -0.3192 1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7584 -2.2039 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 -2.1429 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -3.4063 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 0.2055 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 -0.2681 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 1.9159 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0802 3.4186 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 2.1210 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 3.0009 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 -1.3209 -2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 -2.0181 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 7 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 2 1 0 23 5 1 0 18 9 1 0 3 25 1 0 4 26 1 0 6 27 1 0 9 28 1 1 11 29 1 1 12 30 1 0 12 31 1 0 13 32 1 0 14 33 1 6 15 34 1 0 16 35 1 1 17 36 1 0 18 37 1 6 19 38 1 0 21 39 1 0 22 40 1 0 M END