HMDB0299500 RDKit 3D DG(i-17:0/22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)/0:0) 118117 0 0 0 0 0 0 0 0999 V2000 -11.4213 -4.4467 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2760 -3.2691 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6784 -3.4288 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3330 -2.6136 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7697 -1.4122 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4505 -0.1856 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8682 0.8144 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4388 0.8868 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7653 2.0375 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1922 3.0258 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1380 3.1342 -1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9383 3.1161 -2.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7074 2.9424 -2.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2471 2.7014 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5292 1.3853 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 1.1996 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 2.3102 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2451 2.1587 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4875 0.8875 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 0.8109 -0.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 0.7272 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8637 -0.5158 1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8226 -0.5912 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -1.7207 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4299 0.4138 -0.2709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 0.3434 -1.2369 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0090 0.4352 -2.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -0.6457 -2.7872 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 1.4945 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0008 1.3836 0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 2.3737 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 3.3105 0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 2.3723 2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 1.4714 2.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 1.5473 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 1.1117 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0993 1.2924 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 0.4824 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4890 0.6058 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4998 -0.1274 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2019 -1.6127 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2528 -2.3278 1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6122 -2.4655 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9200 -3.3057 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5229 -3.2197 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9919 -2.1193 -2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6657 -0.7236 -1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5103 -2.2556 -2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5468 -4.5658 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9991 -5.3855 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0206 -4.1780 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8723 -2.3126 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1967 -3.2942 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2377 -4.3196 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4106 -2.8519 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0886 -1.5494 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6848 -1.4273 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5287 -0.0838 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4544 1.7207 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3508 0.8411 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8672 -0.0099 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7505 2.0502 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7744 3.8331 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9542 2.4976 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6103 4.1962 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1315 3.2868 -3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9112 2.9704 -2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9642 2.6900 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 3.4928 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0935 0.5152 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8539 0.1898 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8784 3.3380 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 3.0674 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 0.0209 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 1.3822 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 0.9235 2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 1.5849 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 -0.6478 2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -1.4414 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 -0.6562 -1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 1.3761 -2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 0.2992 -3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -1.3993 -3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 2.4655 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 1.5088 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7827 3.4397 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 2.2989 3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 0.3929 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 1.4912 3.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 2.5994 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5065 0.9364 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9281 1.4698 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 -0.0339 0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0183 0.9033 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4393 2.3390 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8021 -0.5525 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2268 1.0301 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7685 1.6719 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4606 0.2035 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5029 0.1243 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4112 0.3190 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 -1.9819 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1936 -1.7396 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3566 -1.7008 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8483 -3.2903 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0401 -1.4232 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2458 -2.8597 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7824 -4.4344 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0968 -3.3392 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4175 -3.3381 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9078 -4.1801 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5983 -2.3483 -3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2201 -0.3424 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8596 -0.0915 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5685 -0.6439 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0278 -2.1035 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8222 -1.4532 -3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7542 -3.2796 -2.7013 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 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 46 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 16 71 1 0 17 72 1 0 18 73 1 0 19 74 1 0 20 75 1 0 21 76 1 0 21 77 1 0 22 78 1 0 22 79 1 0 26 80 1 6 27 81 1 0 27 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 35 90 1 0 35 91 1 0 36 92 1 0 36 93 1 0 37 94 1 0 37 95 1 0 38 96 1 0 38 97 1 0 39 98 1 0 39 99 1 0 40100 1 0 40101 1 0 41102 1 0 41103 1 0 42104 1 0 42105 1 0 43106 1 0 43107 1 0 44108 1 0 44109 1 0 45110 1 0 45111 1 0 46112 1 0 47113 1 0 47114 1 0 47115 1 0 48116 1 0 48117 1 0 48118 1 0 M END