HMDB0299246 RDKit 3D DG(i-16:0/0:0/18:2(9Z,11E)+=O(13)) 109108 0 0 0 0 0 0 0 0999 V2000 -15.4577 2.9669 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1422 1.6703 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0131 1.8256 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6812 2.2079 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8861 1.3775 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2700 1.0720 -1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2435 1.5521 -2.3927 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4745 0.1039 -2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3895 -0.4696 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6356 -1.3997 -2.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5540 -2.0440 -2.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9826 -1.8538 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4896 -1.3723 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 -1.1990 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -0.7657 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 -1.6646 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3669 -1.5326 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -2.5792 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0915 -2.6338 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -3.8385 -1.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 -1.6350 -1.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -1.8377 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 -2.2888 1.0832 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1081 -3.3707 1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -1.0652 1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 -0.0825 1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -0.2625 2.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 -1.3526 2.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 0.6741 2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 0.0187 3.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 0.8776 3.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 0.1483 3.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5497 -1.1268 3.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 -1.1218 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5825 -0.6669 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0389 0.6746 2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4072 1.8569 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5639 1.8478 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9996 1.8523 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9838 1.8385 -2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3879 1.8377 -2.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3438 1.8284 -4.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1643 0.6501 -2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0573 3.6374 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0097 2.7351 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5160 3.4908 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0763 0.8314 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0971 1.4629 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9261 0.8951 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3043 2.6109 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9972 2.4321 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7551 3.2825 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8206 1.8427 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6620 0.4098 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7824 -0.1245 -3.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1613 -0.1716 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0017 -1.5919 -3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0859 -2.7201 -3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8926 -2.8171 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5238 -1.1488 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 -2.2841 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3938 -0.5641 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3171 -2.1958 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7912 -0.5089 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5818 -0.5634 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5629 0.2880 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -2.7467 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 -1.4273 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1634 -1.2763 -2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -0.5557 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -3.5610 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -2.4522 -3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 -0.8203 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -2.4960 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 -2.5927 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 -3.2015 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -1.3496 2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -0.6615 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 0.7021 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 1.6774 2.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5308 -0.1652 4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 -0.9766 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9174 1.8417 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3238 1.0564 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9863 0.8257 3.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7105 -0.1036 4.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2874 -1.6209 3.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7180 -1.8792 3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0758 -2.1391 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5590 -0.4539 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9386 -0.9279 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2279 -1.4038 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0993 0.7744 3.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1594 0.6945 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0121 2.7572 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3448 2.0135 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0250 0.9318 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0366 2.7022 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5280 2.7595 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5532 0.9570 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4202 2.7581 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3859 0.9857 -2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9519 2.7336 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3362 0.7973 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2293 2.3878 -4.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3987 2.3540 -4.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4324 0.8684 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1382 0.5659 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5833 -0.2796 -2.0167 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 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 8 55 1 0 9 56 1 0 10 57 1 0 11 58 1 0 12 59 1 0 12 60 1 0 13 61 1 0 13 62 1 0 14 63 1 0 14 64 1 0 15 65 1 0 15 66 1 0 16 67 1 0 16 68 1 0 17 69 1 0 17 70 1 0 18 71 1 0 18 72 1 0 22 73 1 0 22 74 1 0 23 75 1 1 24 76 1 0 25 77 1 0 25 78 1 0 29 79 1 0 29 80 1 0 30 81 1 0 30 82 1 0 31 83 1 0 31 84 1 0 32 85 1 0 32 86 1 0 33 87 1 0 33 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 36 93 1 0 36 94 1 0 37 95 1 0 37 96 1 0 38 97 1 0 38 98 1 0 39 99 1 0 39100 1 0 40101 1 0 40102 1 0 41103 1 0 42104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 43109 1 0 M END