HMDB0115930 RDKit 3D PA(i-24:0/21:0) 152151 0 0 0 0 0 0 0 0999 V2000 3.7869 6.6264 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 5.4795 2.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 4.2715 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 4.3511 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 5.3015 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 5.3146 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 5.8207 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 5.2147 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 5.7887 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1728 5.7436 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 4.4678 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3707 3.6227 -2.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 2.3602 -3.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 1.4971 -4.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 0.2566 -4.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 -0.6480 -5.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9191 -1.8652 -5.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -2.7921 -6.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -3.3588 -5.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 -4.2599 -6.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -4.9095 -5.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 -5.6602 -5.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 -4.7838 -4.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -5.4404 -3.2602 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5554 -6.3529 -2.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 -5.7956 -1.2261 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -6.6832 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 -7.9265 -0.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 -6.3129 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -4.8326 0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -4.3538 1.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 -4.8297 2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 -4.7415 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 -5.3148 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 -4.8970 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 -3.6107 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 -2.2937 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6366 -1.7826 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -0.3443 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 0.3362 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 -0.2759 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 -0.3966 2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 0.8113 3.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 1.6111 2.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 2.8527 3.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 2.7547 4.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 2.1246 5.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 2.5012 6.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 3.8632 6.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 3.9303 7.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 5.0114 5.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 -4.3887 -2.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 -3.5581 -1.8166 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -2.3607 -1.1005 P 0 0 0 0 0 5 0 0 0 0 0 0 5.0745 -1.7099 -2.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 -2.9547 0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 -1.1738 -0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 7.0973 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 6.3660 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 7.4633 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1765 5.8114 3.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 5.2054 3.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 3.4249 2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 3.8712 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 4.4619 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8722 3.3039 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 5.1302 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 6.3654 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2436 4.2319 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 5.8472 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0278 6.9504 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6163 5.8845 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 5.6580 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 4.1568 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 5.2385 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3716 6.8522 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 6.3222 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 6.3996 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 3.8317 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 4.6754 -3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 3.3544 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 4.2196 -3.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.8185 -2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 2.6768 -4.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 2.0799 -4.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 1.1763 -3.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 0.6075 -5.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 -0.2660 -3.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7371 -0.1074 -6.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6645 -1.0262 -4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -2.3927 -5.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -1.4775 -6.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -3.6625 -6.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 -2.3086 -7.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 -3.8360 -4.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -2.4712 -5.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3865 -5.0467 -6.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -3.6611 -7.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 -6.0556 -3.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -6.9111 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 -7.1786 -2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8802 -6.5597 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 -6.8948 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 -4.4918 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -4.3973 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0082 -4.4500 2.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 -3.2113 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2926 -4.2881 3.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 -5.9102 2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 -5.1010 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 -3.6104 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 -5.4749 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -6.4478 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -5.1173 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 -5.7119 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 -3.5964 -2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 -3.7049 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -2.0626 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 -1.5515 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -1.7959 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0346 -2.3281 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4133 -0.3202 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 0.2111 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 1.4178 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 0.0901 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -1.3487 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 0.1801 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 -1.0413 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -1.0352 2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 1.4719 3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 0.5204 4.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 1.8462 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 0.9790 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 3.5208 3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 3.3789 2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 3.7815 5.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 2.2221 4.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 2.4159 6.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 1.0256 5.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 1.8126 7.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 2.1769 5.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 4.0930 7.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 4.2947 6.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 2.9141 7.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 4.6212 8.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 5.8647 6.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 4.8040 4.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 5.4504 5.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 -4.9465 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 -3.8368 -3.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 -2.9680 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -0.9818 0.4917 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 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 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 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 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 49 51 1 0 24 52 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 54 57 1 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 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 24 99 1 6 25100 1 0 25101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 40125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 50143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 56151 1 0 57152 1 0 M END