HMDB0093307 RDKit 3D DG(a-13:0/i-24:0/0:0) 123122 0 0 0 0 0 0 0 0999 V2000 -14.4294 -0.0305 -2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2136 0.8282 -1.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3349 1.3319 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1794 2.1917 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7315 0.1809 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8686 0.6533 1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7085 1.5027 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7552 0.8129 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1890 -0.4225 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4304 -0.1140 2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8917 -1.3698 2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9411 -2.1203 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7329 -1.2872 1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5865 -0.1753 2.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7336 -1.6956 0.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5960 -0.8881 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 -1.5185 -0.5561 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4750 -2.9566 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8007 -3.1347 1.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 -0.7533 -0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 0.0066 -1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 -0.0128 -2.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 0.8216 -1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 1.9614 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 1.7294 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 1.1892 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 -0.0433 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 0.1977 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -1.0838 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 -1.9306 0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 -1.3635 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 -0.9892 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 -0.4752 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 -0.0864 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2893 -1.2179 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6404 -0.8495 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5137 0.2969 -1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7652 0.6853 -2.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8306 1.2820 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4120 0.6012 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5925 1.4355 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6416 1.5507 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1763 0.2200 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7971 -0.6141 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2681 0.5432 -2.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4007 -1.0678 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3614 0.3000 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8899 -0.0572 -3.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7553 1.6610 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0072 0.1697 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5450 1.9719 -0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6486 1.5345 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9762 2.6422 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5737 2.9741 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5820 -0.3908 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2581 -0.5407 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5038 1.2721 2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5452 -0.2122 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1132 2.4136 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1726 1.8687 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1822 0.6332 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9065 1.5240 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5238 -0.9041 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9661 -1.1713 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6973 0.6536 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1397 0.3706 2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3784 -1.0736 3.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7585 -2.0085 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6275 -3.0670 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4570 -2.4006 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8454 0.1141 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 -0.7054 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 -1.4568 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9951 -3.5597 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 -3.4044 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -4.0414 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 1.2994 -2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1856 0.1616 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 2.5604 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 2.7204 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 1.0980 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 2.7110 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 1.0585 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 2.0231 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 -0.5377 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 -0.8345 0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 0.8602 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 0.7754 0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 -0.8991 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5624 -1.6835 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 -2.3390 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -2.8590 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -0.5083 1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 -2.1437 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6407 -1.7701 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -0.1257 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 0.4145 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5898 -1.2525 2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 0.7965 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3524 0.2424 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5966 -1.5110 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4772 -2.1092 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9313 -1.7362 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4205 -0.8422 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6683 0.1242 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1396 1.2092 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1334 -0.2318 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4591 1.4065 -3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4757 2.3103 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6279 1.6311 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8086 -0.4129 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7191 0.6588 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9080 0.9533 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1405 2.4201 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5064 2.1254 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3637 2.1597 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3893 -0.3865 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6342 -1.2023 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1307 -1.3838 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3043 0.0007 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8451 1.4098 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9334 -0.3454 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8443 0.8911 -3.1567 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 3 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 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 43 44 1 0 43 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 4 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 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 16 71 1 0 16 72 1 0 17 73 1 6 18 74 1 0 18 75 1 0 19 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 44118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 45123 1 0 M END