HMDB0055991 RDKit 3D DG(15:0/0:0/20:1n9) 115114 0 0 0 0 0 0 0 0999 V2000 -14.3861 -1.2065 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3777 -0.4437 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2718 1.0296 0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1001 1.7336 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8013 1.2994 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6499 2.1043 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3597 1.8198 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6873 0.5193 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2500 -0.6934 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6715 -1.3700 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4268 -0.9861 -1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4204 -2.1044 -1.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1195 -1.8452 -2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 -0.5928 -1.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0237 -0.3944 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 -1.4063 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 -1.4280 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -2.3716 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 -2.1409 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -0.8085 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 -0.0426 0.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.3520 2.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7174 0.8411 2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 1.1936 1.5988 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4141 1.3221 0.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0187 0.2841 1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0945 0.7021 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 0.6914 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 0.2400 -1.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2509 1.1435 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4107 1.7706 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 0.8594 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3059 1.5264 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3011 1.9156 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7612 0.7137 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7223 1.1153 -2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9531 1.7880 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7787 0.9423 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2063 -0.3028 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0698 -1.2151 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5709 -1.8630 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1467 -1.0716 1.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2194 -0.1397 2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9737 -1.9945 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8364 -0.6694 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6495 -1.7649 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3966 -0.8049 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4258 -0.7405 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1992 1.4720 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4042 1.3808 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9848 1.5012 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2519 2.8312 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8517 1.4522 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6596 0.2758 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8800 3.2038 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6239 1.9874 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5989 2.5744 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4617 2.1724 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5356 0.3405 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6068 0.6868 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1815 -1.1341 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2037 -2.2970 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6742 -0.9541 -2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9967 -0.0384 -1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8656 -3.0116 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3468 -2.2660 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3359 -1.8032 -3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4805 -2.7406 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 -0.5545 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0181 0.2938 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4974 0.6031 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8804 -0.2814 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7967 -1.0474 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 -2.4078 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -0.4164 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 -1.8641 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 -3.4069 -0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 -2.4131 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -2.8788 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 -2.2571 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 0.7547 3.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0747 1.7456 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2017 2.2145 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 2.2200 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 0.2157 2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -0.7638 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7847 1.9196 -1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5483 0.3358 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 2.1642 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 2.7205 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3186 -0.1291 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.6751 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 2.4575 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7635 0.8249 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2003 2.3072 0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9093 2.7378 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9451 0.1354 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3358 0.0133 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9941 0.2168 -2.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2142 1.8071 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 2.8093 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6211 1.9307 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2335 0.7833 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6932 1.5631 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6888 -0.0703 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2419 -0.8411 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4944 -1.9954 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0389 -0.6282 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3768 -2.5827 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6795 -2.5299 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0720 -1.8660 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1651 -0.6289 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7515 0.4040 3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0662 -0.7551 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5681 0.5888 1.6804 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 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 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 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 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 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 19 79 1 0 19 80 1 0 23 81 1 0 23 82 1 0 24 83 1 1 25 84 1 0 26 85 1 0 26 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 43115 1 0 M END