HMDB0261877 RDKit 3D PE(18:1(9Z)-O(12,13)/20:0) 136136 0 0 0 0 0 0 0 0999 V2000 14.8242 0.8870 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0221 0.4776 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7068 -0.6957 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8176 -1.8806 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4652 -2.3541 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5977 -2.7930 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2416 -3.2531 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4756 -2.1834 -0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1421 -2.7117 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2693 -3.2133 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9630 -3.6964 -0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -4.2241 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -3.2522 1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 -2.0056 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6612 -2.3384 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -1.0506 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -1.3208 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 -2.0160 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 -1.2017 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 0.1172 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 0.8360 1.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 0.7141 -0.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 1.9925 -0.4804 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4049 1.9033 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 1.1466 -0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 0.9673 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0321 1.5023 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4712 0.1710 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9531 1.1057 1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7216 2.2827 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9682 1.8260 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7614 3.0296 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 3.9138 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1168 3.2993 2.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4174 2.9067 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9968 1.7532 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4441 0.5082 2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3181 -0.5509 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4998 -0.3082 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0224 -1.2661 0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0867 -2.7397 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6702 -3.1964 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4163 -4.6106 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9526 -5.0230 -1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4239 -5.0163 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 2.9413 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 4.1844 -1.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 5.3336 -2.2792 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.5195 5.2699 -3.7158 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 5.0077 -2.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 6.9054 -1.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 6.8985 -0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 8.2448 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1601 9.1939 -1.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8962 1.9925 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8592 0.5160 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4128 0.4575 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9760 1.3344 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9986 0.2285 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1631 -0.9432 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7337 -0.3700 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4750 -1.5895 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3272 -2.6853 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6371 -3.1950 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9636 -1.5581 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4280 -1.9238 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0452 -3.6220 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6470 -3.5664 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3255 -4.1272 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3237 -1.2734 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0198 -1.8944 -1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2796 -3.5005 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6291 -1.8585 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1037 -2.4029 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7183 -4.0649 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1284 -4.4149 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4714 -2.8062 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 -4.5750 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4165 -5.1295 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -3.7687 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4444 -2.9771 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6012 -1.4295 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 -1.3493 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -2.8383 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9106 -3.0018 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -0.5739 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 -0.3602 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 -0.3540 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -1.9199 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -2.2468 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -3.0168 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3339 -1.1012 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2748 -1.8144 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0902 2.5022 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 2.9400 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 1.5119 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2631 -0.3609 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 -0.5503 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0575 1.4207 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5927 0.5465 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1324 2.9768 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0409 2.8572 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7103 1.2188 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5845 1.3020 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2039 3.6013 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6688 2.6181 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3214 4.3703 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7537 4.7668 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2853 4.0322 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6039 2.4513 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9988 3.7422 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9882 1.6585 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1595 0.0916 2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4581 0.6820 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2226 -1.1672 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1329 -0.9723 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6363 -2.7563 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6634 -3.2982 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1382 -2.9663 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1903 -2.5115 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9146 -5.2403 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3116 -4.8225 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5244 -4.3445 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5214 -6.0535 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8133 -4.2674 -2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0324 -5.0054 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6719 -6.0091 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 2.5835 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 3.0000 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 5.7331 -2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 6.2284 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 6.5003 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 8.6671 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 8.0709 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 10.0534 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 9.5045 -0.8310 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 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 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 25 26 1 0 26 27 2 0 26 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 1 0 34 35 1 0 35 36 2 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 23 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 40 38 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 23 94 1 1 24 95 1 0 24 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 50130 1 0 52131 1 0 52132 1 0 53133 1 0 53134 1 0 54135 1 0 54136 1 0 M END