HMDB0033409 RDKit 3D 26-Methyl nigranoate 83 86 0 0 0 0 0 0 0 0999 V2000 -4.4036 -2.7560 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8334 -1.6759 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 -0.9191 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 -1.0503 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 -2.0857 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4189 -2.0314 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -1.1222 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 -1.1056 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1593 -2.1190 1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 -1.4877 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -1.0482 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -0.0582 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 1.0487 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 1.9955 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 0.5872 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -0.2599 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8635 0.3919 -1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 0.4802 -2.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8121 1.2018 -3.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1653 -0.1337 -2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4516 -0.8317 -1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2685 0.0582 -2.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5325 -0.5270 -2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3145 0.2927 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 1.1117 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 0.7940 1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7856 1.1202 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 0.2281 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 0.7705 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 0.2536 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 1.3774 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9204 1.6578 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6078 2.7565 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1397 3.3426 2.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8873 3.1200 1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 -3.5221 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 -3.2253 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6216 0.1586 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6678 -1.2369 -2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8111 -1.1953 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5933 -0.9343 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2582 -1.8837 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -3.1086 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1687 -1.6822 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 -3.0932 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -1.4963 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -3.1190 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -2.2493 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 -2.0792 2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 -2.6149 -0.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -1.0988 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 -2.0050 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 -0.6042 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -0.5088 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7222 1.6529 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 2.4166 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 1.3779 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9502 2.8420 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 1.4753 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 0.0442 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8544 -0.3663 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 -1.3106 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9225 0.8704 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8359 0.9355 -4.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6288 0.8526 -4.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 2.2869 -3.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2873 0.2852 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8428 -1.2751 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4878 -1.0191 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 1.4274 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 0.6563 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 2.0612 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 1.6557 2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 -0.0514 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 2.1704 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 1.0211 2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 1.8448 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 0.1506 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 2.3094 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5815 1.1363 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7752 2.0778 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5913 0.7986 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8614 3.7947 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 12 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 30 4 1 0 28 7 1 0 24 8 1 0 30 28 1 0 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 6 44 1 0 6 45 1 0 7 46 1 0 9 47 1 0 9 48 1 0 9 49 1 0 10 50 1 0 10 51 1 0 11 52 1 0 11 53 1 0 12 54 1 0 13 55 1 0 14 56 1 0 14 57 1 0 14 58 1 0 15 59 1 0 15 60 1 0 16 61 1 0 16 62 1 0 17 63 1 0 19 64 1 0 19 65 1 0 19 66 1 0 23 67 1 0 23 68 1 0 23 69 1 0 25 70 1 0 25 71 1 0 25 72 1 0 26 73 1 0 26 74 1 0 27 75 1 0 27 76 1 0 29 77 1 0 29 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 35 83 1 0 M END