HMDB0069418 RDKit 3D TG(i-24:0/13:0/i-12:0) 158157 0 0 0 0 0 0 0 0999 V2000 -6.0510 0.6519 -5.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6240 0.2043 -5.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 1.3824 -5.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 0.9073 -5.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 2.0919 -5.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 1.5373 -5.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 2.5774 -5.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 3.4304 -4.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 4.5085 -3.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 3.8607 -3.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 4.8327 -3.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 5.6703 -2.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 4.9366 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 5.5991 -0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 3.5521 -1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 2.9230 -0.0464 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6202 2.0801 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 1.4332 1.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 0.5963 1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 0.4509 0.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 -0.1366 3.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 0.1562 4.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 1.6045 4.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0649 1.9733 5.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 3.3723 5.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 3.8498 6.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 4.0439 5.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 2.9173 4.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3406 3.3316 3.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 2.1161 3.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 2.2486 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2273 2.5252 3.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 1.4265 4.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7311 0.0927 3.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9743 -0.9428 4.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2163 -2.2710 3.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4630 -3.3699 4.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2854 -3.5635 5.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -3.9341 4.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -4.1042 5.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 -4.4794 5.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 -5.7752 4.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 -4.6411 6.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 1.9794 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 0.8689 -0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1029 0.8744 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2003 1.9336 -2.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 -0.4259 -2.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 -0.7768 -3.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 -2.0744 -3.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 -2.2906 -4.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -3.5877 -4.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -3.8378 -5.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -3.9284 -4.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0418 -5.0610 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -5.1668 -1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -3.9280 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 -6.3271 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5320 0.4765 -4.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6567 0.1491 -5.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 1.7629 -5.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 -0.4387 -6.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 -0.3860 -4.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 2.0146 -4.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 1.9454 -6.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0546 0.3331 -6.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 0.2935 -4.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 2.6605 -4.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 2.7314 -6.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 0.8472 -6.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 0.9655 -4.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 2.0310 -5.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 3.2152 -6.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 2.7584 -3.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 3.9069 -4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 5.1077 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 5.1730 -4.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 3.3624 -5.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6238 3.0526 -3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 5.5215 -4.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5975 4.2595 -3.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 6.4173 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6028 6.2979 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 3.6567 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 2.7447 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 1.3545 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.1337 3.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 -1.2298 2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 -0.4367 5.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 -0.1762 3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2106 1.8329 5.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6503 2.2511 3.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 1.2905 5.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 1.7851 4.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 3.4763 6.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 4.0705 4.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 3.2070 6.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 4.8600 6.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 4.8546 4.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 4.5697 5.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 2.0483 5.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3456 2.6186 3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 4.1698 3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 3.6930 4.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 1.9126 2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 1.2424 3.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 1.3133 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8953 3.0491 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 3.4590 3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 2.6520 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 1.3114 4.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4543 1.6727 4.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5500 0.1650 2.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 -0.2378 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 -0.6436 5.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0859 -1.0169 5.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1372 -2.1644 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 -2.5182 3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5717 -4.3159 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3740 -3.2059 5.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 -2.6762 6.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5381 -4.4040 6.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2293 -4.9303 4.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 -3.1466 4.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -4.9583 6.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 -3.1696 6.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 -3.7039 4.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 -6.1289 4.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 -5.6401 3.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 -6.5602 5.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -4.6506 5.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 -3.8133 7.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -5.5866 6.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 2.4984 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9645 1.5982 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4401 -1.2237 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6641 -0.3970 -3.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 0.0138 -3.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -0.8476 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 -2.9395 -3.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0325 -2.0127 -4.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 -2.2733 -3.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -1.4794 -4.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3488 -4.4061 -4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -3.4214 -5.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 -4.8377 -5.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 -3.0672 -5.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -3.0028 -3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -4.0803 -4.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 -4.9390 -2.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -5.9983 -3.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -5.3910 -2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 -3.1617 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -3.5164 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -4.2465 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -6.2058 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 -6.3980 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -7.2997 -1.6083 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 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 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 41 43 1 0 16 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 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 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 16 84 1 1 17 85 1 0 17 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 42128 1 0 42129 1 0 42130 1 0 43131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END