HMDB0003422 RDKit 3D Boldione 45 48 0 0 0 0 0 0 0 0999 V2000 1.6889 0.1373 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 0.2433 -0.2876 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7007 1.4171 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 1.4163 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 0.1435 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5634 0.0934 1.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 -1.0624 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -1.0234 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -2.2551 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 -2.0682 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 -0.7294 -0.1487 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5534 0.3422 0.4339 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0214 1.7254 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 1.7003 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2538 0.8481 0.2159 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2751 1.3092 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 0.6486 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2584 1.4043 1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 -0.6778 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 -1.3420 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -0.5787 0.3591 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6849 0.4039 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 0.8829 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 -0.8874 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 2.3820 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 2.3499 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 -2.0111 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 -2.5960 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 -3.0811 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -2.9042 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -2.2627 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 -0.6408 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 0.0914 1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 2.0804 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 2.3959 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 1.1633 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 2.7192 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 0.9993 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 1.0091 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 2.4364 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7724 -0.5003 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 -1.3147 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7764 -2.4302 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -1.1504 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7541 -0.8265 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 8 2 1 0 21 11 1 0 12 2 1 0 21 15 1 0 1 22 1 0 1 23 1 0 1 24 1 0 3 25 1 0 4 26 1 0 7 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 32 1 6 12 33 1 1 13 34 1 0 13 35 1 0 14 36 1 0 14 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 19 41 1 0 19 42 1 0 20 43 1 0 20 44 1 0 21 45 1 1 M END