HMDB0069339 RDKit 3D TG(i-24:0/13:0/17:0) 173172 0 0 0 0 0 0 0 0999 V2000 1.1256 -0.3349 -4.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1053 1.1724 -4.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.6756 -4.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 1.3167 -3.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 1.6802 -3.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 3.0346 -3.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9241 4.1244 -2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 4.8408 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 4.2632 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 5.4506 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1144 4.9690 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 6.1810 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1672 6.9534 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 6.1282 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4878 6.7330 3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 6.8015 2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 5.3811 2.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 5.1842 1.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 4.3223 2.9761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 2.9650 2.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 2.1301 3.7289 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1417 2.6970 4.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 2.6820 3.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 1.6440 2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 0.4936 2.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6596 1.9149 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0997 0.6201 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -0.0324 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 0.6424 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 0.7137 -2.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.3280 -2.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 2.7729 -2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 3.5148 -2.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2021 3.2202 -2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7964 3.3187 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5330 2.4597 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9412 1.0146 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 0.1742 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1880 -1.2638 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3457 -1.9248 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7753 -3.3647 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8947 -3.9875 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3022 -5.4123 -1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 -6.0629 -3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 -6.0790 -2.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 -6.7378 -3.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 -6.0499 -5.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 -6.5983 -3.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 2.2497 4.9773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 1.0285 5.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 -0.0089 4.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 0.9357 6.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 -0.5058 7.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 -1.1847 6.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 -2.6379 6.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3338 -3.4311 5.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 -4.8401 5.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -5.7007 6.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 -6.0495 5.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7495 -6.7787 3.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -6.1618 2.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 -4.9439 2.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -4.4074 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -0.7576 -4.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -0.6305 -2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -0.7633 -4.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 1.3970 -5.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 1.6321 -3.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 1.1500 -5.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 2.7543 -4.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 1.5130 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 0.1517 -3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 1.2837 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3132 1.0067 -3.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3599 2.9694 -3.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 3.4525 -4.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 3.7007 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 4.9318 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9339 5.7168 -1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4914 5.4809 -3.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 3.7096 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 3.6885 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 5.9487 -2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 6.1116 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 4.4179 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 4.2815 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 5.7709 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 6.8390 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 7.8584 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 7.3703 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 6.0753 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 5.1014 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 6.1649 3.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 7.7725 3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 7.4865 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 7.0840 3.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 2.6598 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 2.6813 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 1.1179 3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 3.7907 4.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5494 2.2441 4.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 2.3601 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 2.6605 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -0.0660 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9795 0.8365 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 -1.0276 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 -0.3922 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5451 0.0960 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 1.6777 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 1.2628 -3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 -0.3495 -3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 0.7690 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 1.2548 -3.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 2.8792 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 3.3150 -2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 4.6527 -2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7171 3.4970 -4.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4709 2.2062 -3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8432 3.9322 -3.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5542 4.3997 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9444 3.3872 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 2.4869 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2469 2.8030 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0596 0.9846 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4838 0.5857 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4553 0.6084 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7898 0.2345 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9999 -1.8144 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2664 -1.3591 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4634 -1.3961 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2561 -1.8915 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8135 -3.4198 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6584 -3.9088 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7983 -3.3802 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 -4.0372 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3692 -5.3751 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2955 -6.0401 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5468 -5.4021 -3.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8757 -7.0630 -3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9096 -6.6944 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -5.0647 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3906 -7.8024 -3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2577 -5.8113 -5.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 -5.1217 -5.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7043 -6.7577 -5.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 -5.5071 -3.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 -6.7918 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 -7.1406 -3.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 1.3897 7.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 1.4648 6.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 -1.0334 7.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -0.5916 8.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 -1.1323 4.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 -0.6837 5.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 -2.5652 7.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5465 -3.1068 6.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3741 -2.9522 5.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9954 -3.1963 4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0979 -4.7714 6.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 -5.3047 5.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -5.3746 7.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 -6.7036 6.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -6.7153 5.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -5.1338 4.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -7.7371 4.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -7.1671 3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6689 -5.9934 3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 -6.9213 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -5.2661 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -4.1591 2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6700 -5.2175 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7345 -3.6899 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 -3.8047 0.4076 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 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 21 49 1 0 49 50 1 0 50 51 2 0 50 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 60 61 1 0 61 62 1 0 62 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 20 97 1 0 20 98 1 0 21 99 1 6 22100 1 0 22101 1 0 26102 1 0 26103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 46142 1 0 47143 1 0 47144 1 0 47145 1 0 48146 1 0 48147 1 0 48148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END