HMDB0302966 RDKit 3D Acetyl dehydrorishitinol 41 42 0 0 0 0 0 0 0 0999 V2000 -4.9032 -0.1464 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 0.1911 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 1.2764 -0.7577 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1414 -0.6377 0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 -0.4239 1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 0.8411 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 -1.5504 2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -0.5644 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -1.6574 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 -1.8671 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -0.5866 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 -0.5745 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 -1.7803 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0306 0.6333 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 1.7774 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 1.7294 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 2.9997 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 0.5378 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 0.4857 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5141 0.7785 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5089 -0.9076 -0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 -0.4969 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 0.9930 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 0.7721 2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2621 1.7316 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 -2.4805 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 -1.5320 2.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0014 -1.2909 2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 -2.4415 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 -2.5165 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -2.3806 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -2.4294 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3081 -1.5047 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -2.3384 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1156 0.7342 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 2.7099 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 2.9023 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 3.8438 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 3.2582 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 0.4231 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 1.4890 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 8 1 0 18 11 1 0 1 20 1 0 1 21 1 0 1 22 1 0 6 23 1 0 6 24 1 0 6 25 1 0 7 26 1 0 7 27 1 0 7 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 13 32 1 0 13 33 1 0 13 34 1 0 14 35 1 0 15 36 1 0 17 37 1 0 17 38 1 0 17 39 1 0 19 40 1 0 19 41 1 0 M END