HMDB0265688 RDKit 3D PA(22:1(13Z)/LTE4) 146145 0 0 0 0 0 0 0 0999 V2000 -15.8673 1.0616 3.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7462 -0.3460 3.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7310 -0.5501 4.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3267 -0.2146 4.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5552 -0.8731 3.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9678 -0.6225 2.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1868 -0.0463 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8232 0.3980 1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5856 1.8570 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6905 2.2433 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8811 1.3885 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9716 1.9024 -1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1556 1.0274 -1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2205 1.4550 -2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 0.6761 -3.5700 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8950 -0.0849 -2.9341 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 -1.4082 -1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 -1.1142 -0.3970 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3422 -0.4430 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 -0.6179 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 0.3995 1.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 -1.2361 0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 -0.8310 0.8328 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6150 -0.5383 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 -0.2259 0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 0.8272 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 1.6378 1.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 1.0359 2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 0.0156 2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 0.0363 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2982 1.3286 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 1.3129 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.1746 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 1.1792 -3.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2249 0.0987 -3.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4853 -0.3101 -3.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5459 0.7282 -3.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7994 0.1517 -2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5497 -0.4032 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1379 0.0098 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1503 1.0915 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3972 0.3988 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5368 1.3380 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7426 0.5725 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4457 0.0726 2.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5260 -0.7051 3.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8575 -0.1174 3.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6078 0.2244 2.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -2.0069 1.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.1350 0.9659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -4.4785 1.9167 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8039 -5.2273 2.3813 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -5.4667 0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 -3.9104 3.2428 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 -0.2197 -4.5861 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9043 -1.1510 -4.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6431 0.4654 -5.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7050 1.4647 -5.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0034 1.0119 -5.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7093 -0.0202 -5.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2296 -0.3544 -6.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8741 -0.5993 -5.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1629 1.2064 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6555 1.8238 4.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9297 1.2459 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7575 -0.5053 4.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8043 -1.0769 3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0836 0.0430 5.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8391 -1.6251 5.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2423 0.9113 4.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7827 -0.3110 5.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7855 -2.0140 3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4673 -0.8522 3.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9438 -0.9181 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5812 0.1023 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1434 -0.1628 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4771 0.1453 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1703 2.5916 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5702 3.3414 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9299 0.3193 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8740 2.9662 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3108 -0.0442 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1259 2.5746 -2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9249 1.4708 -4.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8787 -1.8977 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5420 -2.3079 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -2.1763 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2241 0.5714 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8581 -0.8702 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 0.0615 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 0.2924 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -1.4114 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 2.0776 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 0.9156 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -0.9976 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 0.0974 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -0.7682 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 -0.2346 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 1.5142 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 2.1686 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3409 2.3438 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6751 0.5936 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 0.2960 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 2.1036 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 1.3533 -4.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9457 2.1967 -3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 -0.8609 -4.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 0.3587 -4.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3510 -0.8860 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9057 -1.1306 -3.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1979 1.6344 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8612 1.0631 -4.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1750 -0.6700 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5861 0.9176 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8232 -1.2257 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8412 -0.5097 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8571 1.8445 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4485 1.5253 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0547 0.0706 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6381 -0.4856 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8316 1.7516 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2859 2.2106 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5892 1.3010 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0035 -0.2678 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5470 -0.6202 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0878 0.9127 3.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6247 -1.6819 2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1635 -1.0878 4.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7262 0.8157 4.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5080 -0.7772 4.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6984 -0.1409 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7048 1.3029 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2569 -0.2861 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 -1.7414 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -2.1571 2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -5.2651 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 -4.6251 3.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1971 -0.8323 -5.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5575 -2.0809 -4.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8134 0.9417 -6.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0122 -0.3478 -6.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9577 1.8450 -6.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4094 2.3897 -5.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6905 1.9212 -5.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0036 0.7551 -3.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6495 -0.0809 -4.9875 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 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 15 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 2 0 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 10 79 1 0 11 80 1 0 12 81 1 0 13 82 1 0 14 83 1 0 15 84 1 6 17 85 1 0 17 86 1 0 18 87 1 1 19 88 1 0 19 89 1 0 23 90 1 1 24 91 1 0 24 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 53136 1 0 54137 1 0 55138 1 6 56139 1 0 57140 1 0 57141 1 0 58142 1 0 58143 1 0 59144 1 0 59145 1 0 62146 1 0 M END