HMDB0264777 RDKit 3D PA(18:1(12Z)-O(9S,10R)/20:1(11Z)) 126126 0 0 0 0 0 0 0 0999 V2000 -17.6551 0.9102 -2.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5245 0.0481 -2.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6265 0.1422 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6163 -0.6307 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1815 -0.2273 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2433 -1.0276 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4168 -0.5309 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3240 0.8960 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0112 1.5574 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0223 0.8826 2.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7944 0.9976 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5752 -0.2435 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0450 -0.3894 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 -0.4489 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9936 -0.6286 1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1749 0.3785 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 1.7975 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 2.5770 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9135 2.0781 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 2.0917 1.6569 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 1.6199 -0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 1.1232 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -0.1655 0.2376 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9133 -0.3107 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4486 -1.5794 2.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 -1.7240 3.7979 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.5222 -0.4207 4.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -2.0733 3.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -3.0079 4.4448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -0.3131 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 -1.3538 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -2.2681 -0.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -1.3417 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 0.0324 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 1.0841 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8724 0.8258 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 0.7686 -2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 2.0397 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4711 1.9471 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8397 0.8626 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3505 0.7476 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0768 0.4529 -1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8027 -0.6303 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9583 -1.6620 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4400 -1.8291 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2611 -2.2089 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6767 -2.4919 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6167 -1.4849 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4021 -0.8664 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6415 0.0662 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4558 0.7191 2.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0349 0.4845 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5068 0.8825 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3337 1.9572 -3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6772 -0.9781 -2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5616 0.4950 -2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6431 -0.0629 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4536 1.2319 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7892 -0.4028 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7751 -1.7164 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9892 -0.5936 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9891 0.8288 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2245 -2.1312 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7871 -1.2284 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4999 0.9847 2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1856 1.4977 1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0168 2.6662 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9435 1.7548 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8359 -1.1713 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0101 -0.1963 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8139 -1.2500 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7716 0.5500 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7953 0.4661 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9340 -1.2883 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 -1.6441 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 -0.7542 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4025 0.3683 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 0.1117 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2809 2.2616 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 1.9804 2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 3.6586 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4893 2.3604 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 1.9169 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 1.0038 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 -1.0503 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -0.4255 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 0.4336 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0109 -1.2112 3.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 -3.5431 3.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -1.7145 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3055 -2.0177 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 0.3482 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 -0.0260 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 1.2395 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 2.0574 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 -0.0851 -2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 1.7086 -2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -0.0891 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8076 0.4970 -3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 2.9314 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 2.2319 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8853 2.9069 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8955 1.7415 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3539 1.0579 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4860 -0.1489 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6617 1.8127 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5595 0.1167 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0332 1.1609 -2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3107 -0.7518 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7148 -2.6843 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2951 -1.5759 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4199 -2.6485 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7080 -0.8815 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1750 -1.4026 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8058 -3.1523 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7140 -3.4176 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1295 -2.9713 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6977 -1.8851 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7226 -0.6250 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5716 -0.0993 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2792 -1.5454 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6331 0.7978 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5245 -0.5822 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4622 1.8248 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4899 0.4286 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2717 0.4079 2.9485 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 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 2 0 19 21 1 0 21 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 26 29 1 0 23 30 1 0 30 31 1 0 31 32 2 0 31 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 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 11 9 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 22 83 1 0 22 84 1 0 23 85 1 6 24 86 1 0 24 87 1 0 28 88 1 0 29 89 1 0 33 90 1 0 33 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 43109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 46115 1 0 47116 1 0 47117 1 0 48118 1 0 48119 1 0 49120 1 0 49121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 51126 1 0 M END