HMDB0289269 RDKit 3D PC(DiMe(9,3)/18:2(9Z,11E)+=O(13)) 132132 0 0 0 0 0 0 0 0999 V2000 -6.3063 0.8733 -4.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8587 0.1700 -3.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3581 -1.2256 -3.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0313 -2.1201 -2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4207 -1.7671 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7915 -0.6210 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 0.0161 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 -0.1732 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7454 0.8600 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2506 1.2758 2.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 2.2581 3.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6602 3.0954 3.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 2.9766 4.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 3.8598 3.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 3.7703 4.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 2.4733 4.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2378 2.0476 3.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9115 0.7044 3.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 0.2958 2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 1.0383 1.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -0.8550 2.5942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -1.1734 1.4471 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3010 -2.5557 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -3.3263 0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4637 -4.5923 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7659 -4.8417 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6715 -5.7161 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -5.5954 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -4.7118 -1.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -4.4044 -3.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -3.3871 -3.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -2.1049 -3.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -0.9858 -2.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 0.2066 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -0.1877 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -1.1935 -0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -1.2310 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -2.1841 1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 -3.1559 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 -4.0585 2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 -0.0937 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 0.3001 1.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 0.5701 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5141 1.8205 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 -0.7452 1.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4405 -1.0567 0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0753 -0.7599 0.9730 P 0 0 0 0 0 5 0 0 0 0 0 0 7.4127 -0.3626 2.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9994 -2.1460 0.5644 O 0 0 0 0 0 1 0 0 0 0 0 0 7.5552 0.4444 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5233 0.7034 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9114 1.7891 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 3.0302 -1.2928 N 0 0 0 0 0 4 0 0 0 0 0 0 8.6331 3.1335 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 3.1826 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8830 4.1215 -2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0607 1.9410 -4.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3950 0.7827 -4.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 0.5147 -5.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3855 0.8025 -2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 0.2481 -3.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4650 -1.2672 -3.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9177 -1.7164 -4.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5374 -3.1294 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 -2.4324 -2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5435 -1.6773 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2291 -2.7149 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0927 -0.6827 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9420 1.3542 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0924 0.7230 3.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2380 2.5015 4.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 4.1904 3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 2.8809 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 3.2070 5.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 1.8992 4.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 3.7202 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 4.9267 3.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 4.5429 4.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 4.1118 5.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 1.6577 5.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 2.5484 5.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 2.0310 2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0432 2.8148 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -0.0286 4.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 0.9063 4.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 -0.4075 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 -3.1314 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0429 -2.6493 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 -6.6765 -0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -5.7880 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 -6.6407 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 -5.2666 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -3.8702 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -5.2966 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -5.2933 -3.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 -3.8806 -3.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -3.7267 -3.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -3.2528 -4.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -2.2782 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -1.6554 -3.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 -0.5922 -3.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 -1.1327 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 0.9351 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 0.6393 -2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 -2.7621 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -1.5785 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -3.8440 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -2.6897 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -3.4386 3.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 -4.4972 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1856 -4.9027 2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 0.1940 2.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6114 1.3456 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 -0.3812 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 2.1175 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 1.7001 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 2.6432 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 0.3235 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8898 -1.3398 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 1.0228 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 -0.2215 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7613 1.5058 -2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0294 1.9873 -2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7912 4.0815 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0051 2.3288 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2086 3.1697 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5672 4.1986 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 2.4601 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 3.1042 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6867 4.3589 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9277 3.8382 -2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6223 5.0365 -1.5811 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 2 0 6 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 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 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 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 37 41 2 0 41 42 1 0 41 43 1 0 43 44 1 0 22 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 53 56 1 0 43 35 2 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 22 86 1 6 23 87 1 0 23 88 1 0 27 89 1 0 27 90 1 0 28 91 1 0 28 92 1 0 29 93 1 0 29 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 40111 1 0 42112 1 0 42113 1 0 42114 1 0 44115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 51120 1 0 51121 1 0 52122 1 0 52123 1 0 54124 1 0 54125 1 0 54126 1 0 55127 1 0 55128 1 0 55129 1 0 56130 1 0 56131 1 0 56132 1 0 M CHG 2 49 -1 53 1 M END