HMDB0300304 RDKit 3D DG(i-21:0/0:0/20:5(5Z,8Z,11Z,14Z,16E)-OH(18)) 126125 0 0 0 0 0 0 0 0999 V2000 11.2173 -4.8603 -1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5440 -4.4509 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3982 -3.7517 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5837 -2.4832 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8881 -1.8258 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8351 -2.3532 1.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7452 -0.3463 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2496 -0.2185 2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0910 0.4241 2.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5605 0.5791 3.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4425 1.2126 3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 1.8193 2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5283 3.2895 2.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 3.9060 2.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 3.2681 2.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2178 3.5800 1.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 4.3333 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 5.0796 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 4.6672 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7496 3.2034 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 2.3166 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 2.6083 -1.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5253 1.2012 -0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 0.3590 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 -0.4544 -1.3005 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1322 0.3562 -2.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -1.3574 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7987 -0.6610 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -0.0182 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -0.0514 0.7549 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 0.7779 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6054 0.3173 -2.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 1.0687 -2.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9985 1.2170 -2.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 0.0573 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -0.8126 -2.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -1.9013 -2.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4801 -1.2411 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0998 -0.3323 -2.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2938 0.3902 -2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5672 -0.1998 -2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7914 -1.1498 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3918 -0.7657 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9408 0.4729 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3618 0.7695 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3131 -0.0276 1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5678 -1.4153 1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5993 -2.1076 2.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2007 -2.2226 3.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8782 -3.4642 1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8909 -5.6514 -2.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3567 -3.9799 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1838 -5.2602 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4955 -3.9097 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6861 -5.4074 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4271 -4.2026 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7642 -1.9311 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2889 -1.9470 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6989 -1.9522 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9711 0.1065 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6828 0.2079 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7625 -0.6086 2.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5971 0.8127 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1090 0.1542 4.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0797 1.3071 4.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6562 1.2835 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9976 1.5690 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4865 3.8554 3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4392 5.0109 3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0831 2.1566 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 3.6374 3.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 3.1049 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 4.4204 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 6.1531 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 5.2759 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6622 4.7998 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1985 5.3292 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3661 3.0876 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4128 2.9997 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4944 1.1049 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -0.2365 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -1.1632 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -0.0696 -3.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 -2.0431 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -2.0224 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 1.8443 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 0.5401 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -0.7872 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 0.4356 -2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 0.7170 -3.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 2.1316 -2.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 1.9949 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 1.7652 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 0.4862 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 -0.5722 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -0.3270 -3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 -1.4116 -3.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4430 -2.6240 -3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7513 -2.4336 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1720 -2.0904 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2286 -0.7730 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2752 0.4326 -3.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2105 -0.8440 -3.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9628 1.1985 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5321 1.1033 -3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9447 -0.7339 -3.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3321 0.6574 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4133 -2.1660 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9349 -1.3297 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2484 -0.6594 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5383 -1.6194 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3845 1.3969 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5407 0.5021 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8287 0.9631 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4443 1.8534 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9570 0.0214 2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3213 0.5303 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0834 -1.3596 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6946 -2.0473 1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5665 -1.5461 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7351 -1.4819 4.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5993 -3.2118 4.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1249 -2.2424 3.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2740 -3.3758 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6115 -4.0353 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9217 -4.0141 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 4 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 17 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 24 80 1 0 24 81 1 0 25 82 1 6 26 83 1 0 27 84 1 0 27 85 1 0 31 86 1 0 31 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 49121 1 0 49122 1 0 49123 1 0 50124 1 0 50125 1 0 50126 1 0 M END