HMDB0050782 RDKit 3D TG(20:1(11Z)/20:4(8Z,11Z,14Z,17Z)/20:3n6) 175174 0 0 0 0 0 0 0 0999 V2000 -1.2576 4.2269 6.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 3.0073 6.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 2.8099 7.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 1.7195 8.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 0.5616 8.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 -0.7564 7.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -1.2227 7.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -0.5292 7.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2886 -0.6053 5.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 0.4121 4.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 1.8017 5.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 2.3364 5.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 3.3912 4.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 4.2877 4.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1114 4.3380 2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 5.3318 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1678 5.3818 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 6.4058 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 6.3133 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 5.1223 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 4.8479 -2.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 4.3133 -2.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 3.1472 -3.1182 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0973 1.9340 -2.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 0.6890 -2.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2827 0.5279 -2.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 1.4905 -2.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 -0.7579 -3.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -0.4497 -3.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -1.7129 -3.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 -1.3970 -4.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 -0.4153 -3.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -0.1627 -3.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 -1.3524 -2.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 -1.3612 -2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1665 -0.1182 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0141 -0.0389 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9718 0.2090 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3737 0.4403 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2030 -0.5607 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8754 -1.4958 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9346 -1.7386 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3605 -3.1513 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4001 -3.4522 -2.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7876 -3.4167 -3.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6557 -3.7644 -4.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5697 3.4145 -4.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6834 2.5373 -5.3313 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 1.7470 -6.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 1.6982 -6.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 0.9110 -7.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8286 0.1938 -6.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3424 -0.8897 -5.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 -1.3478 -4.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0618 -2.5396 -3.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 -2.7857 -2.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4910 -4.0963 -2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 -4.0986 -1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -3.0557 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 -2.9439 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 -3.1193 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -3.4271 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -2.5016 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 -2.1789 1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -1.5995 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -1.3092 4.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -2.3650 4.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -3.3593 4.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -4.2377 5.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 5.1313 6.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 4.3425 7.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3159 4.0196 6.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0413 2.1418 6.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 3.2780 5.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 3.6151 7.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 1.7849 8.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0163 0.8119 7.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 0.4618 9.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -1.5525 7.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5541 -2.3503 7.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -1.2262 7.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 0.4226 7.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -1.6047 5.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 0.3209 3.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 1.8823 6.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 2.4057 4.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6225 1.7320 6.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 3.6302 4.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 5.3135 4.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 3.9873 3.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 3.3538 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1403 4.7147 2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3706 4.9627 1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 6.3225 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 4.3635 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 5.6936 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 6.5352 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 7.3995 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 6.2460 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 7.2536 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 3.2397 -3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 1.9777 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 1.8592 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -1.1534 -4.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -1.4289 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 0.0687 -2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 0.2302 -4.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 -2.3036 -4.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -2.3087 -2.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6808 -2.3133 -4.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -0.9012 -5.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 -0.7616 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 0.5661 -3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 0.8110 -3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1224 -0.1194 -4.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -2.2831 -3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 -2.3197 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2951 -0.0362 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8006 0.8213 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 -0.1876 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7570 0.2504 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5972 0.4432 -0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6640 1.4956 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2356 -0.4932 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4726 -2.1917 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4490 -1.0472 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0406 -1.7765 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0170 -3.8735 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3220 -3.2395 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9492 -4.4365 -2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8094 -2.7129 -3.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1284 -2.3453 -3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4902 -4.1015 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0106 -3.0707 -5.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3301 -4.8427 -4.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6849 -3.7309 -4.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 3.8054 -4.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 4.3719 -4.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 1.6292 -7.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 0.1934 -7.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4137 0.9114 -5.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4778 -0.2465 -7.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -1.7984 -6.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4522 -0.6427 -5.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3316 -1.5732 -5.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 -0.4827 -4.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -3.4337 -4.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9902 -2.5773 -3.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9722 -2.9875 -3.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 -1.9461 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 -4.9044 -2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0149 -4.1074 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 -5.0824 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -4.3381 -2.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 -1.9963 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 -2.9562 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 -2.7263 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -3.0337 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 -4.4759 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 -3.7156 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -1.5515 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 -2.8825 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 -1.3747 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 -3.0265 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 -0.6178 2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 -2.2480 3.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 -0.6954 3.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 -0.5205 4.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -2.9563 5.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -1.9126 5.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 -4.1405 3.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 -3.0008 3.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8605 -5.0726 4.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -4.6278 5.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 -3.6723 5.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 2 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 23 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 23101 1 6 24102 1 0 24103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 61158 1 0 62159 1 0 62160 1 0 63161 1 0 63162 1 0 64163 1 0 64164 1 0 65165 1 0 65166 1 0 66167 1 0 66168 1 0 67169 1 0 67170 1 0 68171 1 0 68172 1 0 69173 1 0 69174 1 0 69175 1 0 M END