HMDB0268300 RDKit 3D PA(i-21:0/18:1(12Z)-2OH(9,10)) 134133 0 0 0 0 0 0 0 0999 V2000 -16.4487 -1.2712 -1.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3605 -1.0757 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7652 -1.2559 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7486 -0.4015 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3926 -0.1516 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1552 0.4559 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4353 -0.0267 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7434 -1.3141 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2244 -1.1391 -1.3305 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6147 -2.3764 -1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7205 -0.1347 -0.3578 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.9518 -0.6010 0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1996 0.1015 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8453 0.5811 -1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4222 0.8474 -2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6935 1.8862 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5565 1.9245 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8954 0.7387 0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 0.4556 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5165 1.5066 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 2.6312 1.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.3204 0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 2.4028 0.6149 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3555 2.7037 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 1.6214 -0.8304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 1.6590 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 2.7067 -2.6241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 0.5229 -2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -0.2237 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -1.4042 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 -0.9857 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 0.0249 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -0.3453 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 -1.4359 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8933 -1.5821 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6399 -1.8683 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6152 -1.0244 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5854 -1.5988 -2.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9741 -1.5906 -1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4255 -0.1762 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8767 -0.2309 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3979 1.1354 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8183 1.0644 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9851 0.1924 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4419 0.1327 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5405 -0.7538 2.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3129 -0.4342 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 1.8602 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 1.5988 2.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 0.9792 4.1935 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.6580 0.9626 5.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 1.9118 4.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 -0.6270 3.9631 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.9716 -1.8956 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5508 -1.8601 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1484 -0.3516 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3101 -1.6817 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7270 -0.0042 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4026 -2.3519 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6367 -1.2698 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6518 -0.7688 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2345 0.6410 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9155 0.5736 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7534 -1.0719 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6225 1.4424 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3211 0.5404 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0651 -1.8902 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9843 -1.9692 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0349 -0.8207 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7008 -2.7884 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1731 0.8540 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4800 -1.4211 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9516 0.7206 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7870 -0.9430 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5267 1.3945 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1141 -0.2743 -2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2877 1.0424 -3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8920 -0.1706 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 1.8746 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0346 2.9164 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8025 2.7847 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4245 2.3077 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 0.9795 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5259 -0.1787 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 -0.4667 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5467 0.2095 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 3.2996 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 3.6143 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 2.8841 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 0.9485 -2.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -0.1387 -2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 0.4648 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 -0.5702 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 -2.1189 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4143 -1.9113 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4264 -1.9152 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -0.6410 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2896 0.4793 -0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7049 0.9447 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1053 0.6176 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 -0.3136 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -2.4591 1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -1.4089 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3413 -0.5655 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3266 -2.2490 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4197 -2.9651 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7407 -1.9742 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6172 -1.1502 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7837 0.0295 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4315 -1.0987 -3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2888 -2.6755 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1290 -2.2764 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6563 -1.9819 -2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7843 0.2649 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3909 0.4150 -2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5009 -0.7676 -1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8401 -0.8460 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7550 1.5134 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2271 1.8639 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4757 0.6541 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1601 2.1046 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6137 -0.8282 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4228 0.6653 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8263 1.1274 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7043 -1.4943 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4820 -1.3355 2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4761 -0.1797 3.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3182 -0.6227 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4965 0.2465 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9289 -1.4324 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 2.5826 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 0.8939 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 1.3644 5.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 -1.0548 3.2357 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 9 11 1 0 11 12 1 0 11 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 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 1 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 45 47 1 0 23 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 6 10 70 1 0 11 71 1 1 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 16 79 1 0 16 80 1 0 17 81 1 0 17 82 1 0 18 83 1 0 18 84 1 0 19 85 1 0 19 86 1 0 23 87 1 1 24 88 1 0 24 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 46125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 52133 1 0 53134 1 0 M END