HMDB0116116 RDKit 3D CDP-DG(a-21:0/a-13:0) 151152 0 0 0 0 0 0 0 0999 V2000 2.9158 8.9544 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 9.3981 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 8.2286 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 7.5035 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 7.2625 -1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 7.8991 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 6.8534 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 7.4371 -2.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 6.4568 -2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 5.8156 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 4.8401 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 4.1903 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 3.2520 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 2.6883 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3672 1.7715 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4221 0.5499 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 -0.3450 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 -1.5533 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3522 -2.6153 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 -3.2331 1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -2.2559 1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 -1.3433 1.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 -2.1840 3.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -1.2303 3.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -1.1982 3.9179 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7459 0.1506 4.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 0.2276 4.8417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 1.6596 5.6150 P 0 0 0 0 0 5 0 0 0 0 0 0 1.4742 1.3224 7.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 2.7671 5.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 2.3408 4.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 3.2378 3.4946 P 0 0 0 0 0 5 0 0 0 0 0 0 0.5554 3.0979 3.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 4.8724 3.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 2.6349 2.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 2.2648 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 1.7250 -0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9745 1.2835 -1.1054 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 0.7870 -1.8740 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6756 0.0725 -3.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -1.1764 -3.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 -1.9365 -4.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 -1.4090 -5.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -2.1915 -6.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 -0.1697 -5.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 0.5774 -3.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 1.7328 -3.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 2.0012 -2.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 1.7340 -2.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 2.7335 -0.7068 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9474 3.9066 -1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 -1.0787 2.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -1.8859 2.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 -2.6980 3.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -1.8495 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 -2.3762 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -3.8135 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3714 -4.2251 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -5.6879 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 -6.5825 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -8.0487 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 -8.8725 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9774 -10.3530 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -10.6746 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -10.8705 1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 -10.6955 3.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 9.6412 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3376 7.9462 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 8.9719 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 10.0168 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 10.0414 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9359 8.6390 -2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 7.2794 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 6.5540 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2182 8.0890 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 6.8509 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 6.4269 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 8.7577 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 8.2628 -3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 6.0764 -2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 6.4413 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3608 8.2613 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 7.9402 -3.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 5.6391 -3.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 6.9446 -3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 5.3442 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 6.6270 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 4.0666 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 5.3452 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0886 4.9132 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 3.5859 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 2.4005 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0763 3.7816 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1768 3.5046 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 2.0838 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3043 2.3647 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4066 1.4986 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5101 0.8787 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3398 -0.0038 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 0.2705 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 -0.5612 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4165 -1.9820 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4475 -1.1761 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7024 -3.4194 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 -2.1912 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 -4.1995 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9833 -3.5256 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 -0.1856 3.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -1.3849 5.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 -2.0067 4.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 0.1531 5.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 1.0035 4.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 2.5107 6.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 5.3840 3.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 3.1300 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 1.4986 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3743 0.8929 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 0.1238 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -1.6088 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -2.9332 -4.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -2.9114 -6.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -2.0507 -7.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 2.6395 -2.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 2.3613 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 2.8758 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 4.0500 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 -0.7620 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -2.2675 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -1.7555 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -2.1399 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -4.3945 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 -4.1028 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 -4.0400 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -3.6635 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -5.8803 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -5.8279 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 -6.3905 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5402 -6.4429 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1982 -8.2549 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 -8.2490 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -8.6049 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -8.7176 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -10.9082 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 -10.8184 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 -9.9215 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 -11.6390 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 -11.9577 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -10.3497 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 -11.5053 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 -10.8238 3.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -9.7550 3.5810 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 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 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 32 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 2 0 42 43 1 0 43 44 1 0 43 45 2 0 45 46 1 0 46 47 2 0 39 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 25 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 50 37 1 0 46 40 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 19104 1 0 19105 1 0 20106 1 0 20107 1 0 24108 1 0 24109 1 0 25110 1 1 26111 1 0 26112 1 0 30113 1 0 34114 1 0 36115 1 0 36116 1 0 37117 1 1 39118 1 1 41119 1 0 42120 1 0 44121 1 0 44122 1 0 48123 1 0 49124 1 0 50125 1 1 51126 1 0 55127 1 0 55128 1 0 56129 1 0 56130 1 0 57131 1 0 57132 1 0 58133 1 0 58134 1 0 59135 1 0 59136 1 0 60137 1 0 60138 1 0 61139 1 0 61140 1 0 62141 1 0 62142 1 0 63143 1 0 64144 1 0 64145 1 0 64146 1 0 65147 1 0 65148 1 0 66149 1 0 66150 1 0 66151 1 0 M END