HMDB0067747 RDKit 3D TG(i-22:0/a-15:0/15:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 5.8300 -2.9858 -3.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 -3.0593 -1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 -3.3158 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7968 -4.6308 -2.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 -4.9101 -1.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 -6.1874 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -6.2992 -3.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 -5.2504 -4.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -5.3291 -4.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 -4.3407 -4.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9685 -2.9205 -4.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -1.9226 -5.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -2.0413 -4.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3356 -1.0449 -4.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5824 -1.2900 -4.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -2.0784 -4.5709 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 -0.6453 -2.9544 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8308 -0.7846 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5595 0.1347 -0.8502 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1882 -0.4137 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5986 0.1168 1.5535 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8816 -0.3134 2.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7092 -1.2427 2.9769 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2484 0.2629 4.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1015 -0.6624 5.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 -1.9261 5.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 -1.9007 4.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 -1.3672 3.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 -1.4579 2.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 -0.8831 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -0.8396 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2311 -0.0001 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -0.0386 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 0.7148 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 0.4647 2.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.7425 3.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6052 0.4845 5.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 0.7561 6.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 0.6076 7.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 -0.7669 7.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9854 -0.7013 9.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -1.9702 9.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 -3.1430 9.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7186 -2.3359 8.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5407 1.4660 -1.1469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 2.2732 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3342 1.6736 -1.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 3.7216 -1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 4.1815 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9042 5.6416 -2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 5.9664 -2.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 7.4211 -2.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 7.7482 -3.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 7.0469 -4.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 7.3817 -4.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 7.0140 -3.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 5.5336 -3.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 5.1581 -2.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 5.7993 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 3.6641 -2.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 2.8924 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 -2.6682 -3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5921 -2.2176 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0464 -3.9778 -3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -2.0546 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3975 -3.8066 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0999 -3.2840 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 -2.4996 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -4.6485 -3.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -5.4180 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7618 -4.0230 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 -5.0067 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 -7.0117 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -6.4345 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 -6.2781 -4.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 -7.2857 -4.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 -5.5126 -5.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -4.2324 -4.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -6.3532 -4.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 -5.3417 -2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -4.5852 -5.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 -4.5213 -4.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 -2.7695 -5.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 -2.6995 -3.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 -0.9357 -4.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 -2.1032 -6.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 -2.0658 -3.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7085 -3.0478 -4.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 -0.0102 -4.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 -1.2727 -6.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8120 -0.5114 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8887 -1.8348 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 -0.1185 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2804 -0.3728 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9290 -1.5154 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 0.9649 3.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1161 0.9907 4.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5864 -0.0946 6.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1155 -0.8956 5.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3992 -2.4063 6.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9631 -2.7041 4.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 -1.2986 5.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -2.9389 4.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -2.0355 2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0585 -0.3509 3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 -2.5326 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -0.9327 3.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7814 -1.4849 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 0.1525 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -0.2764 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2624 -1.7880 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1072 1.0051 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 -0.5412 2.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 0.2783 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -1.1475 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 0.6501 0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 1.8613 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 0.9444 2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -0.6453 2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 1.8035 4.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 0.1185 4.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 1.1986 4.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -0.5323 4.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 0.1639 6.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 1.8389 6.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 0.8501 8.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 1.4088 7.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 -1.4751 7.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8105 -1.1198 6.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 0.1211 9.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 -0.3975 9.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 -1.7974 10.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 -3.4743 8.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -3.9953 10.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 -2.9963 10.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2711 -1.3762 8.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 -2.7510 7.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 -3.0286 8.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8111 4.2702 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1175 3.9806 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 3.6389 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 3.8383 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 6.2048 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 5.9082 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 5.5608 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 5.4076 -3.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 7.7825 -3.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4731 7.9883 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1434 7.5872 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 8.8513 -3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 5.9414 -4.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 7.3737 -5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 6.8867 -5.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 8.4811 -4.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 7.2684 -4.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 7.6279 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 5.2049 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 5.0337 -4.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 5.5786 -2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 5.1867 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 5.9580 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 6.8072 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7885 3.3417 -3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 3.4828 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 2.8151 -2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 3.2822 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 1.8262 -1.7734 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 1 0 9 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 2 0 22 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 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 42 44 1 0 19 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 18 91 1 0 18 92 1 0 19 93 1 1 20 94 1 0 20 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 43133 1 0 43134 1 0 43135 1 0 44136 1 0 44137 1 0 44138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 59160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END