HMDB0030047 RDKit 3D Neotigogenin 74 79 0 0 0 0 0 0 0 0999 V2000 7.7861 0.9418 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 0.8637 0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8834 0.2698 -1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 0.1753 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 -0.4195 0.0413 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8080 -0.9421 0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 -0.0223 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 0.5786 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 -0.0257 1.3681 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8193 0.8835 1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 0.0445 0.9736 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5096 0.6156 0.5295 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0818 1.7370 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4921 1.5985 1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3956 0.8108 0.8875 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4456 1.6126 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5178 0.6543 -0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3308 1.3338 -1.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0558 -0.5978 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 -1.1302 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 -0.0668 -0.1515 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4567 0.7019 -1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4738 -0.5884 0.4592 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8195 -1.7446 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 -1.5147 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4411 -0.6126 -0.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8950 0.4178 -1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 -1.1959 0.4823 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8038 -1.5341 -0.2697 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3338 -2.8698 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0774 1.6796 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1539 -0.0480 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1970 1.1776 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 1.8634 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1956 0.9340 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3045 -0.7401 -1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 -0.3939 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 1.2232 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6034 -0.6027 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3655 0.5714 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 -0.4583 2.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 1.0373 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 1.8668 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4032 -0.8206 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 0.9475 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 2.7121 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 1.8876 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 1.2320 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 2.6376 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 0.1170 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8857 2.3111 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 2.2463 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1844 0.4926 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1072 1.7452 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8307 -1.3957 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0714 -0.5077 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8409 -1.7634 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 -1.8279 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 1.7411 -1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7516 0.1431 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 0.7212 -2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 -0.7863 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 -2.5189 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 -2.3217 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -1.2017 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 -2.5277 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 -0.0970 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 0.8085 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 1.2671 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 -2.0322 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -1.7086 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 -3.7145 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 -2.8333 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9746 -3.0382 1.3106 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 1 0 5 6 1 1 6 7 1 0 5 8 1 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 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 26 28 1 0 28 29 1 0 29 30 1 0 7 2 1 0 28 9 1 0 29 5 1 0 26 11 1 0 23 12 1 0 21 15 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 1 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 7 39 1 0 7 40 1 0 9 41 1 1 10 42 1 0 10 43 1 0 11 44 1 1 12 45 1 6 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 1 16 51 1 0 16 52 1 0 17 53 1 1 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 22 59 1 0 22 60 1 0 22 61 1 0 23 62 1 1 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 27 67 1 0 27 68 1 0 27 69 1 0 28 70 1 1 29 71 1 6 30 72 1 0 30 73 1 0 30 74 1 0 M END