HMDB0069557 RDKit 3D TG(i-24:0/12:0/i-14:0) 161160 0 0 0 0 0 0 0 0999 V2000 4.1971 -3.0788 -11.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -3.2067 -10.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0562 -2.3255 -9.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -2.7415 -8.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5004 -2.0162 -7.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 -0.5185 -7.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 -0.0033 -5.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 1.4871 -5.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7572 1.8363 -4.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 1.3068 -3.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.6543 -3.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 1.3233 -4.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 0.7499 -5.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 1.6499 -3.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 1.3504 -4.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9205 0.3575 -4.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 -0.8110 -3.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 -1.8891 -3.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 -1.8110 -3.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 -3.1246 -2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 -4.3121 -2.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -5.4902 -1.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -5.0107 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 -5.8673 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 -5.2937 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -4.0495 2.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 -2.7751 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -1.5839 2.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.7199 3.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 -0.4480 3.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -0.5566 4.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 0.7320 5.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 0.8210 6.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 -0.1037 7.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 -0.2220 8.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -0.8384 7.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 -1.0291 8.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 -1.8627 10.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -1.5556 11.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 -0.1936 11.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 -0.0441 12.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 -0.1800 12.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7498 2.5930 -4.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 3.2107 -3.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 4.2988 -3.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 4.8017 -4.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 4.9708 -2.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2776 6.0666 -2.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 5.6058 -2.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 4.8207 -1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 4.3388 -2.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3113 3.6556 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6075 2.4807 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4409 1.3571 -1.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7488 0.2186 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 -0.9799 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5587 -1.7203 -2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3459 -0.9323 -3.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9614 -2.9729 -2.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 -3.6400 -10.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 -3.6137 -12.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8523 -2.0531 -11.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -2.8835 -11.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -4.2893 -10.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1525 -2.4126 -9.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 -1.2744 -10.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 -2.7103 -8.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 -3.8285 -8.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 -2.2135 -6.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8151 -2.4717 -6.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0776 -0.0891 -8.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 -0.2147 -7.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6663 -0.2308 -5.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 -0.5067 -5.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 1.9497 -6.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3122 1.9610 -6.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 2.9813 -4.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 1.5453 -4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 0.1550 -3.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 1.6143 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 2.8146 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 1.4013 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 0.9355 -5.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 0.8549 -3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 0.0961 -4.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 -2.9427 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -3.3201 -3.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -4.0795 -2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 -4.5972 -3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 -6.3652 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1836 -5.6779 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 -3.9756 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -5.0502 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 -6.1958 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -6.8391 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 -5.2919 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -6.0969 2.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -4.1740 2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 -3.8638 3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -2.7207 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -2.5370 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 -0.7120 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -1.3334 3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5487 -2.6115 3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 -1.7883 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 0.3645 3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -0.1469 4.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 -0.6437 3.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -1.4677 5.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 1.4710 4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 1.2390 5.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4274 0.8344 5.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 1.8788 6.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 -1.1509 6.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 0.1949 7.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 -0.6649 9.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 0.8527 8.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -1.8208 7.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 -0.1929 7.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 -1.4522 8.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 0.0091 9.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 -2.0375 10.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 -2.9201 9.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -1.8188 11.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 -2.2715 11.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 0.6366 11.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 1.0299 13.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 -0.3479 12.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7145 -0.6669 13.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 0.1905 11.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 0.4567 13.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -1.1928 12.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 3.2700 -5.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 2.2218 -5.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 5.4566 -2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 4.2240 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 6.7004 -3.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3727 6.7346 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 6.5292 -3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6643 5.0983 -3.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6176 4.0107 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 5.5273 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6464 3.6529 -3.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3233 5.1842 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4355 4.4355 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3132 3.3194 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0148 2.0743 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5637 2.8108 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4745 1.0530 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8404 1.7869 -2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7781 0.5824 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3493 -0.1017 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8197 -1.6618 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6822 -0.6412 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2313 -2.0466 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7702 -0.0548 -3.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4684 -1.6324 -4.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3727 -0.7038 -2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4872 -2.7206 -3.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 -3.4128 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7682 -3.7210 -3.0758 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 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 40 42 1 0 15 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 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 56 57 1 0 57 58 1 0 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 15 83 1 6 16 84 1 0 16 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 42132 1 0 43133 1 0 43134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END