HMDB0065859 RDKit 3D TG(i-21:0/i-14:0/17:0) 167166 0 0 0 0 0 0 0 0999 V2000 4.1222 3.9236 -6.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 4.1595 -6.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 4.7972 -5.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 3.9090 -4.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 4.5181 -3.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 3.7017 -2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 2.3622 -2.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 1.4611 -1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 0.1658 -2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 -0.8571 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -2.1364 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 -2.9038 -2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 -3.3663 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 -4.2232 -2.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -4.7219 -1.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 -3.7331 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 -2.9736 -2.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 -3.4751 -2.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 -1.7808 -2.7744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 -1.0221 -3.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 0.2093 -3.8887 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6732 0.9223 -2.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 0.1030 -1.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 0.6926 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 1.9315 -0.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 -0.0303 1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 0.9026 2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 1.8617 2.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 1.4613 3.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 0.4065 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 0.2202 3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 -0.8741 2.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 -2.2322 3.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -3.3372 2.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -3.6759 3.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 -4.1063 4.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 -3.3601 5.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 -2.7985 6.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 -2.1926 7.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -1.6518 8.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -1.0386 9.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 -0.4473 9.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 -1.3293 10.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 -0.4305 10.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -1.9063 8.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -0.4021 -4.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 -0.1863 -5.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1324 0.5963 -6.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 -0.7750 -5.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -0.2033 -7.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -0.8619 -7.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 -0.8390 -6.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1565 0.4923 -6.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3615 0.1894 -5.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 1.3986 -4.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1595 2.2413 -3.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8449 3.4754 -3.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0799 3.1530 -2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7271 4.4141 -1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9621 4.0115 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7917 5.0722 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3649 4.4981 -5.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 2.8425 -6.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8744 4.1763 -7.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 3.1775 -7.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 4.7298 -7.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 5.7667 -5.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 4.9156 -6.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 3.7594 -4.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 2.9048 -4.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 4.6075 -4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 5.5619 -3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 4.2306 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 3.6569 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 1.8222 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 2.4857 -3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9472 1.9412 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 1.3290 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 -0.2714 -2.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6125 0.4257 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 -0.4302 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 -1.0164 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 -1.9521 -2.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -2.7691 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -2.3002 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 -3.8356 -2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 -3.9547 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 -2.4639 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -5.1360 -2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 -3.7635 -3.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2515 -5.4642 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -5.3390 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 -4.1618 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1655 -2.9671 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 -1.5528 -4.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4548 -0.7045 -3.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 0.7913 -4.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 1.7985 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 1.3591 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -0.5895 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -0.7994 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 0.2689 3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 1.4129 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 2.4800 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 2.6111 3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 2.3582 3.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 1.1760 4.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 0.7149 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6752 -0.5870 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 1.1809 3.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -0.0900 4.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3609 -0.6822 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -0.9406 3.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 -2.1319 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 -2.4545 3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 -4.3274 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 -3.3117 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -4.5216 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2368 -2.8442 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 -5.1276 4.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 -4.6227 4.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 -2.5194 5.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 -4.0045 6.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -1.8953 5.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -3.4594 6.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 -1.4156 7.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -3.0254 8.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -2.5783 8.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -0.9211 7.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -0.2303 9.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -1.7969 10.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 0.4927 9.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -0.0589 11.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 -2.1224 10.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 0.2728 9.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 0.0675 11.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -1.0885 10.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 -3.0108 8.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7232 -1.7870 8.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 -1.3559 7.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -1.8802 -5.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -0.6042 -4.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 -0.4412 -7.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 0.9021 -7.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 -0.5004 -8.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 -1.9561 -7.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -1.4582 -5.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 -1.3538 -7.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 1.0942 -6.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 1.0724 -5.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1039 -0.4201 -5.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 -0.4407 -4.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 1.0818 -4.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4878 1.9582 -5.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 2.5805 -4.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 1.6677 -2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 4.2239 -4.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 4.0040 -2.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8406 2.5090 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 2.6036 -3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9804 5.1530 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8921 4.1974 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0675 4.5852 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9184 2.9346 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1444 5.8269 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4276 5.5374 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 4.2564 -0.4095 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 26 27 1 0 27 28 1 0 28 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 43 45 1 0 21 46 1 0 46 47 1 0 47 48 2 0 47 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 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 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 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 20 95 1 0 20 96 1 0 21 97 1 6 22 98 1 0 22 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 44135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 45140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END