HMDB0097345 RDKit 3D TG(i-13:0/a-15:0/8:0)[rac] 119118 0 0 0 0 0 0 0 0999 V2000 -3.8489 7.2652 -4.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 7.1822 -3.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 6.5604 -2.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 7.3799 -2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 6.7465 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4617 7.5230 -1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4618 6.8516 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 5.4783 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 5.2793 -1.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 4.3809 -1.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 3.0487 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 2.5132 -0.8978 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0436 1.3067 -1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 0.1701 -1.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 -0.2789 -2.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 0.4470 -2.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 -1.6741 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 -1.8986 -2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 -3.1493 -2.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -4.4835 -2.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -4.9735 -1.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 -6.4125 -2.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 -6.4876 -3.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 -7.8891 -3.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -8.4051 -2.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 -7.5721 -2.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 -7.4220 -4.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 -8.2520 -1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 2.4866 0.4548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 3.2098 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 3.9369 1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 3.2260 2.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 2.3228 3.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 0.8880 2.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 0.0110 3.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 0.0720 4.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -0.8261 4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 -0.4106 4.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 -1.3439 4.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 -1.0263 3.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 0.2942 3.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8266 0.6995 5.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8930 -0.2561 5.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 1.1253 6.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0670 2.3472 5.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 8.3017 -5.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1012 6.4944 -5.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 7.0844 -5.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 8.1866 -3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 6.5600 -3.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 5.5443 -3.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5718 6.5335 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 8.4359 -2.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 7.4043 -3.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 6.7999 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 5.7000 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 8.5390 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 7.5935 -2.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 6.8288 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 7.4680 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 2.4624 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 2.9558 -2.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 3.2796 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 1.1231 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 1.5700 -2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -2.3658 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 -1.5385 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -1.7463 -3.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 -1.0359 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -3.2042 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 -3.0781 -3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -5.2459 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -4.5994 -3.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -4.4323 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 -4.9595 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 -6.7168 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -7.0266 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 -5.7928 -3.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 -6.2841 -4.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -8.5476 -3.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 -7.8512 -4.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 -8.6249 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1571 -9.3992 -3.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 -6.5584 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -7.1681 -5.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 -6.6593 -4.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -8.3876 -4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -9.2639 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 -7.6775 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 -8.3511 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 2.8427 3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 4.2693 3.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2307 2.4203 4.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 2.6891 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 0.7162 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 0.5004 3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -1.0209 3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.3150 2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 -0.3955 5.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 1.0901 5.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3436 -0.8238 6.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -1.8751 4.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -0.6115 3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 0.6400 4.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 -1.4406 5.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -2.3697 4.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 -1.8329 4.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 -1.2653 2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 1.1337 3.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2064 0.3068 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4577 1.6557 5.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2185 0.1433 6.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4788 -1.2645 5.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7184 -0.3490 5.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 1.4373 7.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2168 0.3875 6.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 3.2568 6.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9751 2.4693 4.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 2.2591 6.3975 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 17 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 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 12 29 1 0 29 30 1 0 30 31 2 0 30 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 42 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 11 61 1 0 11 62 1 0 12 63 1 1 13 64 1 0 13 65 1 0 17 66 1 0 17 67 1 0 18 68 1 0 18 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 28 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 43112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 M END