HMDB0266645 RDKit 3D PA(8:0/18:1(9Z)-O(12,13)) 92 92 0 0 0 0 0 0 0 0999 V2000 -11.8148 -0.4674 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4131 -0.5768 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3025 -0.0377 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8067 -0.1905 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7045 0.3389 2.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4293 0.3641 3.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3536 1.1634 3.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9065 0.5063 1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0850 -0.7239 1.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3341 1.1533 0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8847 0.6641 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 -0.2999 -0.4356 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0604 -1.7410 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2378 -2.0766 -0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6753 -3.6722 -0.6190 P 0 0 0 0 0 5 0 0 0 0 0 0 -7.0694 -3.8450 -1.2289 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8323 -4.0245 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6111 -4.7398 -1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 0.1755 0.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 0.5141 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 0.3846 -1.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 1.0118 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 -0.1524 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2032 -0.8765 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 -0.1854 -1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2006 0.4817 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 1.6439 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 2.2314 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 2.6290 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 2.1625 -2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9729 1.1515 -1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4021 1.6623 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0566 2.0381 -2.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5262 0.8509 -2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8847 0.9048 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7956 0.4140 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3047 -1.0098 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2410 -1.4256 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7534 -2.8529 1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2592 -1.4742 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4764 0.1481 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8291 0.0243 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0399 -1.6254 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7443 0.0358 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5868 1.0272 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9099 -0.6089 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6122 -1.2955 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2819 0.3819 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4622 -0.2173 3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1214 1.4086 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0596 -0.7120 3.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5932 0.6941 4.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7630 2.1817 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4966 1.3022 3.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6879 0.2399 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5398 1.5664 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 -0.3009 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 -2.3149 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 -2.0743 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 -3.3777 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 -4.1853 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3084 1.8010 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 1.4384 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -0.9314 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -0.0081 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 -1.7068 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -1.4783 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 0.5297 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1432 -0.9729 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.8726 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 -0.2914 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 2.4939 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 1.4668 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 1.4916 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 3.1552 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 3.3896 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2834 2.5705 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0563 0.3352 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 0.6385 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6183 2.2943 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2290 -0.0611 -2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3350 1.9160 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5645 0.2198 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0813 1.0400 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8163 0.4600 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9386 -1.6963 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2758 -1.1175 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2438 -1.2846 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5209 -0.7655 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3533 -3.5322 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6872 -2.8754 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8325 -3.1080 2.6441 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 2 0 8 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 2 0 15 17 1 0 15 18 1 0 12 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 1 0 27 28 1 0 28 29 1 0 29 30 2 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 34 32 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 6 52 1 0 7 53 1 0 7 54 1 0 11 55 1 0 11 56 1 0 12 57 1 6 13 58 1 0 13 59 1 0 17 60 1 0 18 61 1 0 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 24 66 1 0 24 67 1 0 25 68 1 0 25 69 1 0 26 70 1 0 26 71 1 0 27 72 1 0 27 73 1 0 28 74 1 0 28 75 1 0 29 76 1 0 30 77 1 0 31 78 1 0 31 79 1 0 32 80 1 0 34 81 1 0 35 82 1 0 35 83 1 0 36 84 1 0 36 85 1 0 37 86 1 0 37 87 1 0 38 88 1 0 38 89 1 0 39 90 1 0 39 91 1 0 39 92 1 0 M END