HMDB0061592 RDKit 3D PS(DiMe(9,5)/DiMe(9,5)) 138139 0 0 0 0 0 0 0 0999 V2000 -14.9888 2.9903 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0895 2.1622 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1363 2.7026 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3633 2.0889 1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9012 2.0957 1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1155 1.5280 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7028 0.2776 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0234 0.0389 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4036 -1.2408 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5375 -2.3248 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9103 -1.9459 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4362 -1.6159 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8320 -1.2266 2.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3575 -0.8382 2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 0.3204 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 0.7915 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -0.2031 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -1.3353 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 0.0728 0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 -0.5204 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -0.9085 -0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0354 -2.0706 -1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 -2.5841 -2.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -3.9237 -3.0069 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.9992 -3.5763 -2.7366 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -4.2388 -4.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 -5.2808 -2.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 -6.1248 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -7.3316 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 -8.1196 -1.6969 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -6.9180 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 -6.2124 1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -7.3057 0.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 -1.4698 -1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -0.8537 -1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 0.1830 -2.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 -1.2948 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -0.6383 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8477 -1.0940 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8558 -0.5181 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8614 0.9954 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9091 1.4719 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9413 2.9815 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0209 3.4267 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3640 2.9629 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0971 1.9679 1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2331 1.8776 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2419 0.8426 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3957 1.2072 1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3283 2.2525 1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1019 1.9595 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9895 0.7282 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2128 2.8919 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2137 3.2506 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0315 3.5914 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5743 4.7981 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9450 1.2250 -1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2548 1.4090 -2.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6348 2.1464 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8145 3.5801 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7070 2.8068 -2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0474 2.6928 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8440 4.0459 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1542 2.0396 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5936 1.1338 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8765 3.8125 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2451 2.6748 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7069 0.9719 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8123 2.3862 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5092 3.1501 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6428 1.4805 2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9545 -1.5520 -1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3511 -1.0952 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0946 -3.2481 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6340 -2.4547 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3804 -1.0921 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9247 -2.7963 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8816 -2.4066 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4456 -0.7111 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3870 -0.3764 3.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9509 -2.0812 3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 -0.5057 3.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8453 -1.7314 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8684 1.1245 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5862 0.0337 0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 1.7306 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4487 1.1340 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 0.1728 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 -1.4201 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -0.0706 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -2.8018 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 -1.6288 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 -4.9918 -4.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 -6.4415 -2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9547 -5.5624 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -7.9706 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -9.0962 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -7.8015 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -8.2091 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5659 -2.4087 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 -0.9939 -3.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3107 0.4528 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 -0.9368 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -2.1966 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 -0.8969 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8513 -0.8799 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 -0.9277 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8985 1.4185 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 1.3148 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8960 1.1166 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6112 1.0883 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1520 3.3547 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9704 3.3774 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9982 4.5108 1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8219 2.8895 2.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6664 0.5273 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7240 -0.0988 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0113 0.3186 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9700 1.5594 2.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8922 3.2730 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1161 2.3571 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5358 1.7909 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7864 2.8249 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8112 0.9553 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4750 0.4879 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4317 -0.1475 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7088 3.9256 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0630 3.7960 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4378 2.3112 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4078 4.5461 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6778 5.1931 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3509 5.5952 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3400 0.4115 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2109 1.7116 -2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8458 2.1083 -2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7932 3.7264 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9150 4.1086 -0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6743 3.9862 -0.1001 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 2 0 31 33 1 0 21 34 1 0 34 35 1 0 35 36 2 0 35 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 47 53 2 0 53 54 1 0 53 55 1 0 55 56 1 0 8 57 2 0 57 58 1 0 57 59 1 0 59 60 1 0 59 6 2 0 55 45 2 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 20 88 1 0 20 89 1 0 21 90 1 0 22 91 1 0 22 92 1 0 26 93 1 0 28 94 1 0 28 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 33 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 48116 1 0 48117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 51122 1 0 51123 1 0 52124 1 0 52125 1 0 52126 1 0 54127 1 0 54128 1 0 54129 1 0 56130 1 0 56131 1 0 56132 1 0 58133 1 0 58134 1 0 58135 1 0 60136 1 0 60137 1 0 60138 1 0 M END