HMDB0263417 RDKit 3D PA(16:1(9Z)/20:4(5Z,8Z,11Z,13E)+=O(15)) 114113 0 0 0 0 0 0 0 0999 V2000 13.4869 0.9485 4.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6287 0.6836 3.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5052 0.3151 1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6399 0.0615 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4918 -0.3074 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5240 -0.5367 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6254 -1.6317 -1.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3245 -1.5614 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5879 -0.3150 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5868 -0.4225 -2.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5386 -1.4612 -2.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 -1.2773 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9483 0.0263 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 0.2155 -2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -0.8221 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -0.9490 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -1.7838 -1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -0.2808 -0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -0.4435 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 0.0330 0.4330 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9561 1.5041 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 1.7505 -0.6653 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 3.3108 -1.2655 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.9388 4.2786 -0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 3.9205 -1.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5054 3.3203 -2.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 -0.0556 1.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 -0.6664 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 -1.1388 -0.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 -0.7813 1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8246 -0.2490 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1430 -0.3240 1.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4356 -1.7104 2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4885 -2.3630 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6459 -1.9360 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8111 -0.5892 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8265 -0.2588 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6795 -1.2136 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7121 -1.4857 -2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9079 -1.0350 -2.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4991 -0.0927 -1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7467 0.3298 -2.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3319 1.2862 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5131 1.6563 -1.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6638 1.8445 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9441 1.0016 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4151 0.9660 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8304 0.1651 2.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2851 0.5963 3.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3465 1.9903 4.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2630 0.2164 5.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5652 0.8843 3.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0928 1.6292 2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9068 -0.1043 3.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2354 1.1246 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0358 -0.6273 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0762 0.9672 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9377 -0.7531 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2012 0.4871 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0256 -1.2649 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1284 -0.9186 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0849 0.4185 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0919 -2.6050 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7930 -2.4935 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1896 0.5869 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9588 -0.1468 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0934 0.5370 -2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1439 -0.6976 -3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8707 -1.4374 -3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9735 -2.4838 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -2.1026 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -1.3681 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 0.8954 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3846 0.0703 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 1.2141 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 0.2880 -3.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 -0.5787 -3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -1.8335 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -1.5414 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 0.1166 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 -0.5000 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 1.5911 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 2.1921 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 3.5462 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 2.5358 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 -1.8867 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5014 -0.3510 2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -0.6778 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 0.8669 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 0.1694 2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8214 0.2822 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -2.2542 2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4824 -3.4523 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9425 -2.7212 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5327 -2.0974 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9789 0.1925 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9090 0.8211 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1526 -2.1736 -1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8106 -0.7799 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4206 -2.2344 -3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5166 -1.3969 -3.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0074 0.2747 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2692 -0.0570 -3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0308 2.8943 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5750 1.9549 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3536 1.4557 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5735 -0.0301 0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8117 2.0164 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9645 0.5696 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9563 0.1656 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5807 -0.9182 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3195 0.0925 4.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0110 0.2364 4.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2465 1.6865 4.0242 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 2 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 2 0 16 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 2 0 23 25 1 0 23 26 1 0 20 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 19 79 1 0 19 80 1 0 20 81 1 6 21 82 1 0 21 83 1 0 25 84 1 0 26 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 40101 1 0 41102 1 0 42103 1 0 45104 1 0 45105 1 0 46106 1 0 46107 1 0 47108 1 0 47109 1 0 48110 1 0 48111 1 0 49112 1 0 49113 1 0 49114 1 0 M END