HMDB0285042 RDKit 3D PE(DiMe(9,3)/22:6(4Z,7Z,10Z,12E,16Z,19Z)-OH(14)) 129129 0 0 0 0 0 0 0 0999 V2000 16.0446 3.9452 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3997 3.6758 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3031 4.6179 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0728 4.3484 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3667 3.0974 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0660 1.8569 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9145 0.9301 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9912 1.0475 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9883 -0.0993 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1222 0.0439 2.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1671 0.1355 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1756 1.0433 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3810 1.2599 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3879 2.1195 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9834 2.9751 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 2.9205 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 2.0970 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 1.0009 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 1.1348 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 0.2248 -1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6657 -1.0480 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -1.2313 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -1.2773 -1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -1.0089 -2.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 -1.6463 -0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -1.7500 -1.3781 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3147 -0.8401 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8246 -0.8250 0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 -1.7791 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 -2.8171 0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9917 -1.5658 2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 -2.7664 2.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9142 -3.1566 2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9588 -2.0544 2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2312 -2.5029 1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3642 -1.5760 1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2025 -0.1984 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9329 -0.1362 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8683 1.2997 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8472 2.0347 -0.8622 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2367 3.2525 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3986 4.4207 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3374 5.4375 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7440 4.8097 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6129 3.2751 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5071 4.4188 -1.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0491 2.0366 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4508 1.5908 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5602 -3.1926 -1.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5198 -4.0494 -0.6412 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8792 -5.6092 -1.1776 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.3408 -5.6500 -2.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 -6.3347 -0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 -6.4848 -1.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -7.3118 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 -8.0958 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2481 -8.9208 1.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 17.0576 3.5435 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0206 5.0404 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3875 3.4051 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2464 3.9739 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2199 2.6150 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6444 5.7139 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4275 5.2954 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4736 3.1622 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8939 3.1300 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7704 1.6332 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5262 0.0039 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4077 1.9501 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5591 0.8433 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4844 -1.0694 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3873 -0.5990 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3364 -0.4027 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0070 1.5782 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6119 0.6632 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8778 2.1954 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2088 4.0610 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7523 2.9342 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 3.6870 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 2.1998 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 0.6751 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4187 0.0747 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 2.0527 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 0.4407 -2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 -1.2586 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -1.8622 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -0.4029 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -2.2337 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 -1.3657 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9917 0.2077 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 -1.0062 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 -0.6611 2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0396 -1.3058 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 -3.6574 2.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8161 -2.5745 3.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8184 -3.3895 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2962 -4.0939 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1681 -2.0275 3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6131 -1.0710 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0705 -2.7524 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5059 -3.4796 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3122 -2.0442 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5568 -1.4747 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1077 0.4002 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3738 0.2969 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9562 -0.6006 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7504 -0.6077 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8230 4.8715 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3673 4.1101 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3620 5.8424 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6710 6.2589 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9061 5.4228 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3926 3.7700 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5236 4.8479 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9488 5.2310 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3331 4.0881 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9663 4.8210 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8016 1.6982 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1356 2.1667 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5145 0.5347 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 -3.2751 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -3.5442 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9907 -6.0592 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -6.6744 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 -7.9771 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -8.7500 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 -7.3884 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 -9.3395 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 -9.6141 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 41 45 2 0 45 46 1 0 45 47 1 0 47 48 1 0 26 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 47 39 2 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 12 74 1 0 13 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 22 87 1 0 22 88 1 0 26 89 1 6 27 90 1 0 27 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 36102 1 0 36103 1 0 37104 1 0 37105 1 0 38106 1 0 38107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 44114 1 0 46115 1 0 46116 1 0 46117 1 0 48118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 53123 1 0 55124 1 0 55125 1 0 56126 1 0 56127 1 0 57128 1 0 57129 1 0 M END