HMDB0115915 RDKit 3D PA(i-22:0/i-19:0) 140139 0 0 0 0 0 0 0 0999 V2000 -14.1834 3.8616 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1985 2.4867 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4850 1.7675 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0309 2.6509 -2.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0547 1.3012 -2.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9484 0.4164 -2.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6159 0.9860 -2.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4391 0.1305 -2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4812 -1.1851 -2.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4891 -2.2309 -2.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1832 -2.7851 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5140 -1.8664 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3172 -2.4942 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5534 -3.7461 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1492 -3.7855 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 -2.8985 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 -3.2748 2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4536 -2.7121 3.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3028 -1.2731 4.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 -0.5028 3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 -1.0592 2.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -0.3328 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 0.5464 1.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 -0.5938 1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -0.3006 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 1.0636 0.8745 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4943 2.1106 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 3.3287 0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 4.5334 -0.2635 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.2261 4.2475 0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 4.5916 -1.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 6.0583 0.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6066 1.0229 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.2501 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 1.4990 1.8539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 1.2190 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 0.7556 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 0.6791 -2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9369 1.9816 -2.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2781 1.8286 -3.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2714 0.9422 -2.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8519 1.2253 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9726 1.3213 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4814 1.4803 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0555 0.5777 2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1242 -0.3478 2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2572 -1.6331 1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4386 -1.7019 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7183 -0.9718 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9102 -1.5889 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1270 -0.7887 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3625 -1.3692 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1883 -0.9428 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9676 3.8185 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2035 4.2830 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4031 4.4958 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3699 1.9236 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3089 0.6775 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2006 2.0426 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9400 2.0306 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8602 3.3044 -2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0821 3.1728 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0275 1.3617 -4.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0197 0.7756 -2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0470 -0.6065 -2.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0720 0.2369 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4998 2.0198 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4283 0.9959 -3.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6301 0.1656 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5393 0.7353 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5423 -1.0235 -3.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5166 -1.6601 -2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7526 -3.1166 -3.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4810 -1.9276 -2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0273 -3.3592 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4266 -3.6254 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 -1.6575 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9406 -0.8839 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3556 -2.7130 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8936 -1.6769 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1061 -4.4722 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6828 -4.2939 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7844 -4.8092 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1068 -3.4022 -0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 -3.1113 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5316 -1.8687 1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 -4.4103 2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3953 -3.2198 3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 -3.1532 3.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7682 -3.1672 4.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 -1.1399 5.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2333 -0.7465 4.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 -0.3630 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 0.5564 3.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 -2.1302 2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 -0.9045 3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -1.0054 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 -0.5655 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 1.2620 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 1.8959 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 2.3188 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 4.1555 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 6.3839 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 2.2347 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 0.5382 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 1.4207 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 -0.2556 -1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7921 -0.1068 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 0.3517 -3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8584 2.6601 -1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3276 2.5485 -3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1572 1.6132 -4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7246 2.8677 -3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1550 0.9015 -3.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9292 -0.1442 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7701 0.6842 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2815 2.3433 -1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2919 2.2403 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1949 0.4838 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2021 2.4291 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6275 2.0456 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1045 1.2195 3.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0749 -0.0594 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2280 -0.6133 3.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1652 0.2072 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1286 -2.2324 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3779 -2.3246 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5584 -1.3730 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5858 -2.8012 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8105 -0.9169 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6715 0.0942 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8764 -1.4976 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0164 -2.6598 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9794 0.2605 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3797 -0.9483 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2786 -2.4484 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2879 -1.0357 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7455 -0.0372 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2475 -1.0563 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5946 -1.8231 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 16 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 2 0 29 31 1 0 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 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 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 20 93 1 0 20 94 1 0 21 95 1 0 21 96 1 0 25 97 1 0 25 98 1 0 26 99 1 1 27100 1 0 27101 1 0 31102 1 0 32103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 50132 1 0 50133 1 0 51134 1 0 52135 1 0 52136 1 0 52137 1 0 53138 1 0 53139 1 0 53140 1 0 M END