HMDB0061610 RDKit 3D PS(MonoMe(11,5)/DiMe(9,5)) 141142 0 0 0 0 0 0 0 0999 V2000 15.5077 -2.3490 2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6141 -2.6513 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2631 -1.3207 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3817 -1.4843 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0733 -0.1448 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3678 0.7242 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9065 1.5944 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8155 2.1763 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9099 3.1834 2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6821 1.6302 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2742 1.9090 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8264 1.3107 2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8942 -0.1357 2.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 -1.1279 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7895 -1.3572 1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 -0.4857 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 0.8912 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4076 1.5766 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0256 1.1732 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 -0.1789 0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -0.0928 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4732 0.9944 1.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.2082 0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 -1.4127 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9831 -0.8753 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8244 0.5731 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 0.8464 -1.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 2.4379 -1.8545 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.1285 2.9884 -1.6005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 3.4028 -0.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 2.6722 -3.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 1.6509 -4.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 2.0327 -5.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 0.9257 -6.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 3.2608 -5.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 3.2317 -6.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 4.4580 -5.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 -1.1784 0.3282 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -1.9720 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 -2.4415 -1.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5269 -2.3292 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4000 -1.2001 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1512 -1.0098 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 -2.1908 -3.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9643 -2.5571 -3.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7832 -1.3941 -3.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2387 -1.6307 -3.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0371 -1.9671 -2.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0795 -1.0050 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3833 -1.4259 -0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3853 -0.4718 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6829 -0.5809 2.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 -0.5424 2.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5480 -0.6552 4.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2509 -0.6260 5.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4559 0.6256 4.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0684 0.6764 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9486 2.0325 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8706 0.3359 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5205 1.3710 -2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0767 0.7894 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9907 -1.6421 3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7225 -3.2657 3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4207 -1.8466 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1300 -3.3364 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6846 -3.1171 1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7110 -0.7522 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2002 -0.8344 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4171 -1.9578 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8818 -2.1246 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9693 0.3632 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4001 -0.3321 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9616 1.7742 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8526 2.6405 3.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0645 3.9272 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8816 3.6923 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6464 1.6495 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1404 3.0263 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6253 1.7166 3.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9286 1.8431 2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 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 1 0 33 34 1 0 33 35 1 0 35 36 2 0 35 37 1 0 25 38 1 0 38 39 1 0 39 40 2 0 39 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 51 57 2 0 57 58 1 0 57 59 1 0 59 60 1 0 10 61 1 0 61 6 1 0 59 49 2 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 7 73 1 0 9 74 1 0 9 75 1 0 9 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 26100 1 0 26101 1 0 30102 1 0 32103 1 0 32104 1 0 33105 1 0 34106 1 0 34107 1 0 37108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 46119 1 0 46120 1 0 47121 1 0 47122 1 0 48123 1 0 48124 1 0 52125 1 0 52126 1 0 53127 1 0 53128 1 0 54129 1 0 54130 1 0 55131 1 0 55132 1 0 56133 1 0 56134 1 0 56135 1 0 58136 1 0 58137 1 0 58138 1 0 60139 1 0 60140 1 0 60141 1 0 M END