HMDB0263715 RDKit 3D PA(18:1(11Z)/LTE4) 134133 0 0 0 0 0 0 0 0999 V2000 -12.4154 -6.1129 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1861 -5.1673 0.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2221 -4.3575 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7847 -3.5074 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7699 -2.4236 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1716 -1.4958 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5484 -1.1364 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2613 -1.5231 1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3698 -2.4235 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1827 -2.0604 0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6552 -0.7223 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4626 -0.3583 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9652 1.0054 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8101 1.4403 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 2.8838 0.4535 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9924 3.0399 1.5537 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 2.4242 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 0.9419 0.9490 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4707 0.2694 2.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 0.7367 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0594 0.1413 1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 1.1920 -0.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 0.9987 -0.9462 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7242 2.3069 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 2.1342 -1.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 1.6712 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 1.3743 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4064 1.6017 -1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 0.3130 -2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1328 -0.8872 -1.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -1.4969 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 -2.7184 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9661 -2.7622 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2351 -2.0657 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1837 -0.6050 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5435 0.0034 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6077 -0.6071 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6587 -1.2768 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7983 -1.4411 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9626 -0.8717 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2897 -1.3956 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8685 -1.3050 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9471 0.1160 1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5605 0.1027 2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 0.0789 -2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 0.7795 -3.1382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1444 -0.0606 -4.5957 P 0 0 0 0 0 5 0 0 0 0 0 0 0.1601 -1.5501 -4.3657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 0.4293 -5.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 0.3734 -5.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 3.5584 -0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5342 3.5288 -1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 4.8972 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2983 6.0914 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2971 6.1272 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8556 7.4333 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2451 8.2537 0.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8989 7.6320 3.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8360 -6.2057 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3552 -7.0982 0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3835 -5.7148 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7276 -5.7391 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5335 -4.4941 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7292 -3.7426 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0361 -5.0768 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4290 -4.1603 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7292 -3.0508 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7555 -2.7953 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7970 -1.7958 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1923 -1.0380 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1088 -0.4040 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6969 -0.5931 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3887 -2.0265 3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6119 -3.4656 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6091 -2.8501 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2151 0.0528 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8643 -1.1000 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6188 1.7234 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 0.7701 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2818 3.3270 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 2.7532 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0183 2.8586 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 0.4471 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -0.3144 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -0.3580 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 0.4934 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 2.7847 -2.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 3.0269 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4066 2.4042 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2522 1.9833 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5404 0.4852 -3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8357 -0.0300 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2379 -0.8639 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -1.7630 -2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1384 -0.7359 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 -1.7489 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 -3.2967 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -3.4593 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1723 -3.9039 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -2.4488 2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6788 -2.2380 -0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0001 -2.5716 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4015 -0.0273 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1245 -0.4282 2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5945 -0.0191 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4565 1.0821 1.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5424 -0.5134 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3245 -1.6645 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9320 -2.5977 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8369 -1.3071 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0159 0.2685 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7198 -0.9382 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0306 -0.8817 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3931 -2.4831 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3951 -1.9709 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9727 -1.6463 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9809 0.6256 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6343 0.6742 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6419 0.3581 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0229 0.7938 3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4671 -0.9138 2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -0.1866 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -0.8299 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 1.4029 -5.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 1.3508 -5.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 2.8602 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2016 3.1964 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6517 5.1516 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 4.8893 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3804 6.2384 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7892 7.0422 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2149 6.0619 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8222 5.3026 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1213 7.5343 3.6589 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 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 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 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 23 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 15 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 10 75 1 0 11 76 1 0 12 77 1 0 13 78 1 0 14 79 1 0 15 80 1 1 17 81 1 0 17 82 1 0 18 83 1 6 19 84 1 0 19 85 1 0 23 86 1 1 24 87 1 0 24 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 49124 1 0 50125 1 0 51126 1 6 52127 1 0 53128 1 0 53129 1 0 54130 1 0 54131 1 0 55132 1 0 55133 1 0 58134 1 0 M END