HMDB0295136 RDKit 3D DG(18:2(9Z,11E)+=O(13)/0:0/14:0) 103102 0 0 0 0 0 0 0 0999 V2000 16.1318 0.1333 1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1230 1.2233 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3622 0.8149 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6782 -0.4888 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7015 -0.4019 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6830 0.6601 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 0.3887 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9113 1.5258 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0518 1.3940 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2608 0.1284 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3223 -0.0133 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -1.3019 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 -1.5291 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -0.5211 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 0.3857 -0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 -0.6183 -2.7469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 0.1243 -3.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 -0.0118 -2.0461 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0224 0.5376 -0.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 -1.5398 -1.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 -1.7644 -0.7706 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -1.3967 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 -0.8390 -1.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 -1.6952 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 -1.2864 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 -1.5391 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3385 -1.1789 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 0.2408 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6850 0.8446 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7923 0.9154 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3980 -0.2702 1.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6742 -0.6430 1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5483 0.1521 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8261 -0.2075 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7435 0.5734 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3074 1.6221 -0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1532 0.1616 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9876 0.8621 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4539 0.5126 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2435 1.2532 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7041 0.9244 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8146 -0.5151 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1129 0.6138 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2893 -0.5471 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4221 1.2854 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6375 2.2101 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6793 1.6117 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1308 0.6583 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3992 -1.3079 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1776 -0.8219 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1373 -1.3781 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1594 -0.1892 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2296 1.6434 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9711 0.7977 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4271 -0.5900 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5765 0.3288 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2876 1.6672 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5202 2.4514 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6342 1.4556 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3423 2.2449 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8838 -0.7838 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 0.1529 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8820 0.0039 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 0.8296 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2361 -2.1918 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 -1.3493 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 -1.5550 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 -2.5256 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 -0.2627 -4.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 1.2196 -3.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 0.4296 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 1.2959 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -1.9237 -2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 -1.9886 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -1.1460 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 -2.7635 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2956 -1.7439 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -0.1624 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 -2.6021 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -0.9267 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9241 -1.5447 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6331 -1.8037 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8661 0.8699 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 0.3651 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 1.9344 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0320 0.3967 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5616 1.6901 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3414 1.4845 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8378 -0.9357 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0251 -1.5415 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2632 1.0559 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1293 -1.1245 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4292 0.4208 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1902 -0.9406 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6320 0.5234 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8090 1.9443 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8164 0.9263 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6375 -0.5613 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1091 2.3305 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8101 1.0749 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.2427 1.7450 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0905 0.8505 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8192 -0.0459 0.8145 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 6 54 1 0 7 55 1 0 7 56 1 0 8 57 1 0 8 58 1 0 9 59 1 0 9 60 1 0 10 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 17 69 1 0 17 70 1 0 18 71 1 6 19 72 1 0 20 73 1 0 20 74 1 0 24 75 1 0 24 76 1 0 25 77 1 0 25 78 1 0 26 79 1 0 26 80 1 0 27 81 1 0 27 82 1 0 28 83 1 0 28 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 32 90 1 0 33 91 1 0 34 92 1 0 37 93 1 0 37 94 1 0 38 95 1 0 38 96 1 0 39 97 1 0 39 98 1 0 40 99 1 0 40100 1 0 41101 1 0 41102 1 0 41103 1 0 M END