HMDB0114894 RDKit 3D PA(18:0/24:0) 143142 0 0 0 0 0 0 0 0999 V2000 17.7407 1.5982 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7529 0.1306 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3772 -0.4936 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4980 -1.9284 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1875 -2.6568 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0819 -2.0635 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7599 -2.7270 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1538 -2.7778 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9714 -1.4223 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3780 -1.2949 -2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0045 -1.7938 -2.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9555 -1.1134 -1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 0.3549 -2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8364 0.9608 -1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 0.4647 -1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 0.7030 -2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 0.2290 -2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5433 0.9285 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 0.3808 -2.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9886 -1.0709 -2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -1.5010 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -0.7479 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 -1.1027 1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -0.3123 2.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -0.4818 3.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6286 0.6633 1.5824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 1.4889 2.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8978 1.4199 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8157 2.3503 1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 2.6235 1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 1.9610 0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8738 3.6613 2.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 3.3232 3.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7689 2.4287 3.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6307 1.0442 2.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0221 0.3729 2.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0661 1.0873 2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8105 1.0864 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8160 -0.2744 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2281 -0.8572 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3406 -2.1891 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6383 -2.8690 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8443 -2.3954 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3418 -1.0352 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6681 -0.7159 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7394 -1.6283 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0331 -1.2303 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1591 -2.0946 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 2.9607 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 3.2208 2.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 4.9106 2.6970 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.1110 5.4112 1.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 5.3343 3.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 5.6630 3.7433 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2914 1.6528 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7773 1.9438 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1109 2.1264 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4777 -0.4560 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9244 0.0438 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6702 0.1106 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0857 -0.4008 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3352 -2.4518 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6784 -1.8984 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9230 -2.5949 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3667 -3.7197 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0169 -0.9492 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3988 -2.1433 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0445 -2.1081 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8256 -3.7566 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2139 -3.3711 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8025 -3.3928 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9551 -0.9012 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3162 -0.8508 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0423 -1.8726 -3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4303 -0.2462 -2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7310 -1.5397 -3.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9232 -2.8973 -2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1872 -1.2830 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9506 -1.5453 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8367 0.8852 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6384 0.6560 -3.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8365 2.0668 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0433 0.7520 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3064 -0.5964 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7949 1.0624 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 0.1906 -3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 1.8032 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 0.3602 -3.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 -0.8808 -2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 0.7381 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 2.0130 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 0.9965 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 0.5243 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9189 -1.3131 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 -1.7041 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 -1.3810 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 -2.5740 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -0.9866 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 0.3674 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -2.1762 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 -0.9289 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 1.2683 3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 0.3960 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5974 1.7825 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5572 4.1405 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1200 4.4854 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8538 2.9020 3.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9242 4.2954 3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5538 2.9813 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2017 2.3763 4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9172 0.5043 3.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3721 0.8773 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9327 -0.6522 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2572 0.3899 3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2857 2.1224 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0391 0.5512 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8284 1.5783 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5643 1.7623 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0679 -0.9112 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5834 -0.2402 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8975 -0.0966 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3479 -1.0369 1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5553 -2.8904 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9719 -2.1057 -1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4788 -3.9995 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9031 -2.8948 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6887 -3.1149 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7719 -2.6165 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5864 -0.3083 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4684 -0.7988 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9064 0.3268 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5267 -0.8699 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8743 -1.4027 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5498 -2.7062 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8974 -1.4482 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2089 -0.1590 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7291 -2.9730 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7994 -2.4626 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.7907 -1.5605 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 3.3433 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 3.5598 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 5.1453 4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 4.9928 4.1495 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 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 27 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 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 20 94 1 0 20 95 1 0 21 96 1 0 21 97 1 0 22 98 1 0 22 99 1 0 23100 1 0 23101 1 0 27102 1 1 28103 1 0 28104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 37116 1 0 38117 1 0 38118 1 0 39119 1 0 39120 1 0 40121 1 0 40122 1 0 41123 1 0 41124 1 0 42125 1 0 42126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 53142 1 0 54143 1 0 M END